CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190913 (2533175)

Formula C₄₁H₅₇N₉O₁₂S₂

MW 932.07

InChIKey VPDXHHAMMHFWEA-PGOYPZBANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 121

Number_Heavy_Atoms 64

Number_Rings 3

Number_Bonds 123

Rotat_Bonds 32

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 21

HB_Donor 9

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -1.2

logP 3.4661

PSA 369.14

MR 237.453

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -514.10086

PM7_Total_Energy_ev -11382.64127

PM7_Electronic_Energy_ev -143995.42686

PM7_Dipole_Debye 11.95693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.824

PM7_LUMO_Energy_ev -1.037

PM7_COSMO_Area_square_ang 814.65

PM7_COSMO_Volue_cubic_ang 1102.94

PM7_Electron_Affinity_ev 1.037

PM7_Ionization_Energy_ev 8.824

PM7_Energy_Gap_ev 7.787

PM7_Global_Hardness_ev 3.8935

PM7_Global_Softness_ev 0.2568383202773854

PM7_Chemical_Potential_ev -4.9305

PM7_Electronigativity_ev 4.9305

PM7_Back_Donation_Energy_ev -0.973375

PM7_Electrophilicity_ev 3.121847983819186

OPENEYE_Name (3~{S})-3-[[(2~{S})-4-amino-4-oxo-2-[[2-[(4-phenylphenyl)sulfonylamino]acetyl]amino]butanoyl]amino]-4-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-1-[(2~{S})-2-carbamoylpyrrolidine-1-carbonyl]-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-4-oxo-butanoic acid

SMILES c1ccc(cc1)c2ccc(cc2)S(=O)(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N)CCSC)CC(C)C)C)CC(=O)O)CC(=O)N

Canonical_SMILES CSCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNS(=O)(=O)c1ccc(cc1)c1ccccc1)CC(=O)N)CC(=O)O)C)CC(C)C

InChI 1/C41H57N9O12S2/c1-23(2)19-29(39(58)47-28(16-18-63-4)41(60)50-17-8-11-32(50)36(43)55)48-37(56)24(3)45-38(57)31(21-35(53)54)49-40(59)30(20-33(42)51)46-34(52)22-44-64(61,62)27-14-12-26(13-15-27)25-9-6-5-7-10-25/h5-7,9-10,12-15,23-24,28-32,44H,8,11,16-22H2,1-4H3,(H2,42,51)(H2,43,55)(H,45,57)(H,46,52)(H,47,58)(H,48,56)(H,49,59)(H,53,54)/f/h45-49,53H,42-43H2

InChI_3D 1S/C41H57N9O12S2/c1-23(2)19-29(39(58)47-28(16-18-63-4)41(60)50-17-8-11-32(50)36(43)55)48-37(56)24(3)45-38(57)31(21-35(53)54)49-40(59)30(20-33(42)51)46-34(52)22-44-64(61,62)27-14-12-26(13-15-27)25-9-6-5-7-10-25/h5-7,9-10,12-15,23-24,28-32,44H,8,11,16-22H2,1-4H3,(H2,42,51)(H2,43,55)(H,45,57)(H,46,52)(H,47,58)(H,48,56)(H,49,59)(H,53,54)/t24-,28-,29-,30-,31-,32-/m0/s1

AuxInfo 1/1/N:27,28,26,29,1,2,3,22,4,5,23,6,7,8,9,33,24,35,34,30,32,31,41,38,10,11,12,36,37,39,40,25,15,16,21,13,18,20,17,19,14,44,43,50,48,46,45,47,49,42,53,54,59,62,51,56,58,55,57,52,60,61,63,64/E:(1,2)(6,7)(9,10)(12,13)(14,15)(53,54)(61,62)/F:27,28,26,29,1,2,3,22,4,5,23,6,7,8,9,33,24,35,34,30,32,31,41,38,10,11,12,36,37,39,40,25,15,16,21,13,18,20,17,19,14,44,43,50,48,46,45,47,49,42,53,54,62,59,51,56,58,55,57,52,60,61,63,64/E:(1,2)(6,7)(9,10)(12,13)(14,15)(61,62)/CRV:64.6/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;;;;;;;;;s22;s22;s13s23;;;;;s15;s16;s21;;;s33;s14s33;s17s34;s18s26;s19s30;s20s32;s27s28s34;s14s24s25;s13;s15;s17s36;s16s39;s18s37;s20s38;s19s40;s31;d13;d14;d15;d16;d17;d18;d19;d20;d21;;;s21;s29s35;s12s50d60d61;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s43;s43;s44;s44;s45;s46;s47;s48;s49;s50;s62;/rC:-7.5021,15.1568,0;-6.6383,15.6607,0;-7.5035,14.1568,0;-5.767,15.1594,0;-6.6322,13.6555,0;-4.0289,14.1594,0;-4.8941,12.6556,0;-3.1576,13.6582,0;-4.0228,12.1543,0;-5.7595,14.1543,0;-4.8928,13.6556,0;-3.1502,12.6531,0;2.9108,.2372,0;.4981,3.2926,0;-4.2773,8.1513,0;-1.4135,9.6557,0;-.1379,4.6577,0;1.0954,3.7935,0;-2.2757,7.1544,0;-.4074,5.6572,0;-3.4074,5.6527,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.0924,5.7935,0;-2.5008,2.556,0;-2.1326,1.1905,0;4.8244,5.7992,0;-3.2773,8.1529,0;-1.4151,10.6557,0;-2.4074,5.6542,0;2.2286,4.2952,0;-1.1353,2.9241,0;3.0939,4.7966,0;1.3634,3.7939,0;-.6366,3.7909,0;1.0939,4.7935,0;-2.2773,8.1544,0;-1.4074,5.6557,0;-1.634,2.0573,0;.5008,1.5426,0;3.7208,.8236,0;-4.7786,9.0166,0;.8621,4.6592,0;-2.2788,9.1544,0;.2302,3.2922,0;.0939,4.792,0;-1.4089,6.6557,0;-1.4166,11.6557,0;3.0136,-.7575,0;-.3687,3.7913,0;-4.7759,7.2845,0;-.5467,9.157,0;-.6393,5.5229,0;1.9622,3.2948,0;-3.141,6.6531,0;.0913,6.524,0;-3.9087,6.5179,0;-1.7847,13.0212,0;-2.782,11.2876,0;-3.9061,4.7859,0;3.9592,5.2979,0;-2.2834,12.1544,0;-7.9355,15.4061,0;-6.6398,16.1607,0;-7.9365,13.9067,0;-5.3351,15.4113,0;-6.6329,13.1555,0;-4.0304,14.6594,0;-5.3271,12.4055,0;-2.7257,13.9101,0;-4.0235,11.6543,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.5924,5.7943,0;.5924,5.7927,0;1.0916,6.2935,0;-2.2514,2.9894,0;-2.7501,2.1226,0;-2.9341,2.8053,0;-1.6992,.9412,0;-2.566,1.4398,0;-2.382,.7571,0;5.0751,5.3666,0;4.5738,6.2318,0;5.2571,6.0499,0;-3.278,8.6529,0;-3.2765,7.6529,0;-1.9151,10.6549,0;-.9151,10.6565,0;-2.4066,5.1542,0;-2.4082,6.1542,0;2.4793,3.8626,0;1.978,4.7279,0;-1.5687,3.1734,0;-.7019,2.6747,0;2.8432,5.2292,0;3.3446,4.3639,0;1.614,3.3613,0;-1.07,4.0402,0;1.5939,4.7943,0;-1.7773,8.1552,0;-1.4066,5.1557,0;-1.2006,1.8079,0;3.6694,1.321,0;4.1772,.6194,0;-4.5292,9.45,0;-5.2786,9.0158,0;1.1114,5.0926,0;-2.7122,9.4037,0;.2309,2.7922,0;-.1554,4.3586,0;-.9763,6.9064,0;-.984,11.9064,0;-4.4061,4.7851,0;

Duplicates CHEMBL5190913

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190913.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190913.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190913.sdf

Formula	C₄₁H₅₇N₉O₁₂S₂
MW	932.07
InChIKey	VPDXHHAMMHFWEA-PGOYPZBANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	121
Number_Heavy_Atoms	64
Number_Rings	3
Number_Bonds	123
Rotat_Bonds	32
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	21
HB_Donor	9
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-1.2
logP	3.4661
PSA	369.14
MR	237.453
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-514.10086
PM7_Total_Energy_ev	-11382.64127
PM7_Electronic_Energy_ev	-143995.42686
PM7_Dipole_Debye	11.95693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.824
PM7_LUMO_Energy_ev	-1.037
PM7_COSMO_Area_square_ang	814.65
PM7_COSMO_Volue_cubic_ang	1102.94
PM7_Electron_Affinity_ev	1.037
PM7_Ionization_Energy_ev	8.824
PM7_Energy_Gap_ev	7.787
PM7_Global_Hardness_ev	3.8935
PM7_Global_Softness_ev	0.2568383202773854
PM7_Chemical_Potential_ev	-4.9305
PM7_Electronigativity_ev	4.9305
PM7_Back_Donation_Energy_ev	-0.973375
PM7_Electrophilicity_ev	3.121847983819186
OPENEYE_Name	(3~{S})-3-[[(2~{S})-4-amino-4-oxo-2-[[2-[(4-phenylphenyl)sulfonylamino]acetyl]amino]butanoyl]amino]-4-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-1-[(2~{S})-2-carbamoylpyrrolidine-1-carbonyl]-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-4-oxo-butanoic acid
SMILES	c1ccc(cc1)c2ccc(cc2)S(=O)(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N)CCSC)CC(C)C)C)CC(=O)O)CC(=O)N
Canonical_SMILES	CSCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNS(=O)(=O)c1ccc(cc1)c1ccccc1)CC(=O)N)CC(=O)O)C)CC(C)C
InChI	1/C41H57N9O12S2/c1-23(2)19-29(39(58)47-28(16-18-63-4)41(60)50-17-8-11-32(50)36(43)55)48-37(56)24(3)45-38(57)31(21-35(53)54)49-40(59)30(20-33(42)51)46-34(52)22-44-64(61,62)27-14-12-26(13-15-27)25-9-6-5-7-10-25/h5-7,9-10,12-15,23-24,28-32,44H,8,11,16-22H2,1-4H3,(H2,42,51)(H2,43,55)(H,45,57)(H,46,52)(H,47,58)(H,48,56)(H,49,59)(H,53,54)/f/h45-49,53H,42-43H2
InChI_3D	1S/C41H57N9O12S2/c1-23(2)19-29(39(58)47-28(16-18-63-4)41(60)50-17-8-11-32(50)36(43)55)48-37(56)24(3)45-38(57)31(21-35(53)54)49-40(59)30(20-33(42)51)46-34(52)22-44-64(61,62)27-14-12-26(13-15-27)25-9-6-5-7-10-25/h5-7,9-10,12-15,23-24,28-32,44H,8,11,16-22H2,1-4H3,(H2,42,51)(H2,43,55)(H,45,57)(H,46,52)(H,47,58)(H,48,56)(H,49,59)(H,53,54)/t24-,28-,29-,30-,31-,32-/m0/s1
AuxInfo	1/1/N:27,28,26,29,1,2,3,22,4,5,23,6,7,8,9,33,24,35,34,30,32,31,41,38,10,11,12,36,37,39,40,25,15,16,21,13,18,20,17,19,14,44,43,50,48,46,45,47,49,42,53,54,59,62,51,56,58,55,57,52,60,61,63,64/E:(1,2)(6,7)(9,10)(12,13)(14,15)(53,54)(61,62)/F:27,28,26,29,1,2,3,22,4,5,23,6,7,8,9,33,24,35,34,30,32,31,41,38,10,11,12,36,37,39,40,25,15,16,21,13,18,20,17,19,14,44,43,50,48,46,45,47,49,42,53,54,62,59,51,56,58,55,57,52,60,61,63,64/E:(1,2)(6,7)(9,10)(12,13)(14,15)(61,62)/CRV:64.6/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;;;;;;;;;s22;s22;s13s23;;;;;s15;s16;s21;;;s33;s14s33;s17s34;s18s26;s19s30;s20s32;s27s28s34;s14s24s25;s13;s15;s17s36;s16s39;s18s37;s20s38;s19s40;s31;d13;d14;d15;d16;d17;d18;d19;d20;d21;;;s21;s29s35;s12s50d60d61;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s43;s43;s44;s44;s45;s46;s47;s48;s49;s50;s62;/rC:-7.5021,15.1568,0;-6.6383,15.6607,0;-7.5035,14.1568,0;-5.767,15.1594,0;-6.6322,13.6555,0;-4.0289,14.1594,0;-4.8941,12.6556,0;-3.1576,13.6582,0;-4.0228,12.1543,0;-5.7595,14.1543,0;-4.8928,13.6556,0;-3.1502,12.6531,0;2.9108,.2372,0;.4981,3.2926,0;-4.2773,8.1513,0;-1.4135,9.6557,0;-.1379,4.6577,0;1.0954,3.7935,0;-2.2757,7.1544,0;-.4074,5.6572,0;-3.4074,5.6527,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.0924,5.7935,0;-2.5008,2.556,0;-2.1326,1.1905,0;4.8244,5.7992,0;-3.2773,8.1529,0;-1.4151,10.6557,0;-2.4074,5.6542,0;2.2286,4.2952,0;-1.1353,2.9241,0;3.0939,4.7966,0;1.3634,3.7939,0;-.6366,3.7909,0;1.0939,4.7935,0;-2.2773,8.1544,0;-1.4074,5.6557,0;-1.634,2.0573,0;.5008,1.5426,0;3.7208,.8236,0;-4.7786,9.0166,0;.8621,4.6592,0;-2.2788,9.1544,0;.2302,3.2922,0;.0939,4.792,0;-1.4089,6.6557,0;-1.4166,11.6557,0;3.0136,-.7575,0;-.3687,3.7913,0;-4.7759,7.2845,0;-.5467,9.157,0;-.6393,5.5229,0;1.9622,3.2948,0;-3.141,6.6531,0;.0913,6.524,0;-3.9087,6.5179,0;-1.7847,13.0212,0;-2.782,11.2876,0;-3.9061,4.7859,0;3.9592,5.2979,0;-2.2834,12.1544,0;-7.9355,15.4061,0;-6.6398,16.1607,0;-7.9365,13.9067,0;-5.3351,15.4113,0;-6.6329,13.1555,0;-4.0304,14.6594,0;-5.3271,12.4055,0;-2.7257,13.9101,0;-4.0235,11.6543,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.5924,5.7943,0;.5924,5.7927,0;1.0916,6.2935,0;-2.2514,2.9894,0;-2.7501,2.1226,0;-2.9341,2.8053,0;-1.6992,.9412,0;-2.566,1.4398,0;-2.382,.7571,0;5.0751,5.3666,0;4.5738,6.2318,0;5.2571,6.0499,0;-3.278,8.6529,0;-3.2765,7.6529,0;-1.9151,10.6549,0;-.9151,10.6565,0;-2.4066,5.1542,0;-2.4082,6.1542,0;2.4793,3.8626,0;1.978,4.7279,0;-1.5687,3.1734,0;-.7019,2.6747,0;2.8432,5.2292,0;3.3446,4.3639,0;1.614,3.3613,0;-1.07,4.0402,0;1.5939,4.7943,0;-1.7773,8.1552,0;-1.4066,5.1557,0;-1.2006,1.8079,0;3.6694,1.321,0;4.1772,.6194,0;-4.5292,9.45,0;-5.2786,9.0158,0;1.1114,5.0926,0;-2.7122,9.4037,0;.2309,2.7922,0;-.1554,4.3586,0;-.9763,6.9064,0;-.984,11.9064,0;-4.4061,4.7851,0;
Duplicates	CHEMBL5190913
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190913.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190913.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190913.sdf