CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191137_s0_p7_t0 (2533425)

Formula C₃₆H₅₈N₁₂O₅

MW 738.93

InChIKey SNSIQRVOGVONRU-STAHYRJYNA-R

Entry_Date 2023-09-01

Net_Charge 4

Number_Atoms 110

Number_Heavy_Atoms 53

Number_Rings 3

Number_Bonds 112

Rotat_Bonds 27

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 17

HB_Donor 9

HB_Acceptor 5

OpenEye_HB_Donors 17

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP 0.16

logP 0.1604

PSA 303.56

MR 213.904

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 740.76648

PM7_Total_Energy_ev -8850.64325

PM7_Electronic_Energy_ev -113873.3171

PM7_Dipole_Debye 38.17279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.771

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 673.1

PM7_COSMO_Volue_cubic_ang 957.65

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev -1.812

PM7_Energy_Gap_ev 1.812

PM7_Global_Hardness_ev 0.906

PM7_Global_Softness_ev 1.1037527593818985

PM7_Chemical_Potential_ev -4.2045

PM7_Electronigativity_ev 4.2045

PM7_Back_Donation_Energy_ev -0.2265

PM7_Electrophilicity_ev 9.755971440397351

OPENEYE_Name [amino-[[(4~{S})-5-[[(1~{S})-1-[[(1~{S})-2-[[(1~{S})-2-amino-1-(2-naphthylmethyl)-2-oxo-ethyl]amino]-1-(imidazol-4-ylium-4-ylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-4-[[(2~{S})-2,6-bis(azaniumyl)hexanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium

SMILES c1ccc2cc(ccc2c1)CC(C(=O)N)NC(=O)C(C[C+]3C=NC=N3)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCC[NH3+])[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccc2c(c1)cccc2)C[C@H]1N=CN=C1)C(C)C)CCCNC(=[NH2])N)[NH3+]

InChI 1/C36H52N12O5/c1-21(2)30(48-33(51)27(11-7-15-43-36(40)41)45-32(50)26(38)10-5-6-14-37)35(53)47-29(18-25-19-42-20-44-25)34(52)46-28(31(39)49)17-22-12-13-23-8-3-4-9-24(23)16-22/h3-4,8-9,12-13,16,19-21,26-30H,5-7,10-11,14-15,17-18,37-38H2,1-2H3,(H9-,39,40,41,43,45,46,47,48,49,50,51,52,53)/p+4/fC36H56N12O5/h37-38,43,45-48H,39-41H2/q+4

InChI_3D 1S/C36H55N12O5/c1-21(2)30(48-33(51)27(11-7-15-43-36(40)41)45-32(50)26(38)10-5-6-14-37)35(53)47-29(18-25-19-42-20-44-25)34(52)46-28(31(39)49)17-22-12-13-23-8-3-4-9-24(23)16-22/h3-4,8-9,12-13,16,19-21,25-30,43H,5-7,10-11,14-15,17-18,37-38,40-41H2,1-2H3,(H2,39,49)(H,45,50)(H,46,52)(H,47,53)(H,48,51)/p+2/t25-,26+,27+,28+,29+,30+/m1/s1

AuxInfo 1/6/N:20,21,1,2,24,25,26,3,4,27,28,6,5,29,30,7,22,23,11,12,36,10,8,9,13,33,34,31,32,35,14,16,17,15,18,19,42,43,40,38,41,39,48,37,46,44,45,47,49,51,52,50,53/E:(1,2)(40,41)/F:m/E:m/CRV:25+1,49-1/rA:109cCCCCCCCCCCCCC+CCCCCCCCCCCCCCCCCCCCCCCNN+NNNN+N+NNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;s11;;;;;;;;;s10;s13;;s24;;s24;s26;s25;s26;s14s22;s15s23;s16s27;s17s28;s18;s20s21s35;d12s13;d19;d11s12;s14;s19;s29;s33;s15s31;s18s32;s16s34;s17s35;s19s30;d14;d15;d16;d17;d18;s1;s2;s3;s4;s5;s6;s7;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s38;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s47;s48;s38;s42;s43;/rC:2.0482,6.5726,0;2.2574,5.5889,0;1.0957,6.879,0;1.5141,4.9117,0;-.6024,6.5189,0;-1.3501,5.8476,0;-.1815,4.5522,0;.3491,6.2112,0;.5596,5.2278,0;-1.1397,4.8642,0;;1.3131,.9519,0;-.3065,.9519,0;-3.2948,4.2682,0;-3.16,1.8779,0;-5.9771,-2.8118,0;-4.6996,-.4949,0;-3.4956,.4097,0;-1.7867,-3.9275,0;-5.5773,1.2261,0;-5.5038,2.6384,0;-1.8825,4.1948,0;-1.2577,1.2606,0;-8.0588,-1.9954,0;-8.7282,-1.2525,0;-4.1036,-2.6501,0;-7.3894,-2.7383,0;-4.7731,-1.9072,0;-9.3976,-.5096,0;-3.4342,-3.3929,0;-2.6254,3.5253,0;-2.2089,1.5692,0;-6.72,-3.4812,0;-5.4425,-1.1643,0;-4.165,1.1526,0;-4.8344,1.8955,0;.5007,1.5426,0;-1.4781,-2.9764,0;1.0014,0,0;-4.2729,4.0599,0;-1.1173,-4.6704,0;-10.067,.2333,0;-6.0505,-4.2241,0;-3.3683,2.8559,0;-2.5175,.618,0;-6.1854,-1.8337,0;-4.9079,.4832,0;-2.7648,-4.1358,0;-2.9862,5.2194,0;-3.9029,1.2084,0;-5.0259,-3.1204,0;-3.7484,-.8035,0;-3.8042,-.5414,0;2.4192,6.9077,0;2.7334,5.4358,0;.9919,7.3681,0;1.6181,4.4226,0;-.7064,7.008,0;-1.8257,6.0021,0;-.0762,4.0634,0;-.2944,-.4041,0;1.7888,1.1058,0;-5.2426,.8546,0;-5.912,1.5975,0;-5.9487,.8914,0;-5.8753,2.3037,0;-5.1324,2.9731,0;-5.8385,3.0098,0;-1.5478,3.8233,0;-2.2173,4.5662,0;-1.1034,1.7361,0;-1.412,.785,0;-8.4302,-2.3301,0;-7.6873,-1.6607,0;-8.3568,-.9178,0;-9.0997,-1.5872,0;-3.7322,-2.3153,0;-4.4751,-2.9848,0;-7.7608,-3.073,0;-7.0179,-2.4036,0;-5.1445,-2.2419,0;-4.4016,-1.5725,0;-9.0262,-.1749,0;-9.7691,-.8443,0;-3.0628,-3.0582,0;-3.8057,-3.7276,0;-2.2907,3.1539,0;-2.0545,2.0448,0;-7.0914,-3.8159,0;-5.7772,-.7928,0;-3.7935,1.4873,0;-4.463,2.2302,0;-1.8128,-2.6049,0;-4.4272,3.5843,0;-4.6076,4.4314,0;-1.2716,-5.146,0;-.6283,-4.5663,0;-9.6956,.568,0;-10.4385,-.1015,0;-6.422,-4.5588,0;-5.6791,-3.8894,0;-3.8439,3.0102,0;-2.1828,.2466,0;-6.6609,-1.6794,0;-5.3835,.6375,0;-2.9191,-4.6114,0;-.9891,-2.8722,0;-10.4018,.6047,0;-5.7158,-4.5955,0;

Duplicates CHEMBL5191137_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191137_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191137_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191137_s0_p7_t0.sdf

Formula	C₃₆H₅₈N₁₂O₅
MW	738.93
InChIKey	SNSIQRVOGVONRU-STAHYRJYNA-R
Entry_Date	2023-09-01
Net_Charge	4
Number_Atoms	110
Number_Heavy_Atoms	53
Number_Rings	3
Number_Bonds	112
Rotat_Bonds	27
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	17
HB_Donor	9
HB_Acceptor	5
OpenEye_HB_Donors	17
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	0.16
logP	0.1604
PSA	303.56
MR	213.904
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	740.76648
PM7_Total_Energy_ev	-8850.64325
PM7_Electronic_Energy_ev	-113873.3171
PM7_Dipole_Debye	38.17279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.771
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	673.1
PM7_COSMO_Volue_cubic_ang	957.65
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	-1.812
PM7_Energy_Gap_ev	1.812
PM7_Global_Hardness_ev	0.906
PM7_Global_Softness_ev	1.1037527593818985
PM7_Chemical_Potential_ev	-4.2045
PM7_Electronigativity_ev	4.2045
PM7_Back_Donation_Energy_ev	-0.2265
PM7_Electrophilicity_ev	9.755971440397351
OPENEYE_Name	[amino-[[(4~{S})-5-[[(1~{S})-1-[[(1~{S})-2-[[(1~{S})-2-amino-1-(2-naphthylmethyl)-2-oxo-ethyl]amino]-1-(imidazol-4-ylium-4-ylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-4-[[(2~{S})-2,6-bis(azaniumyl)hexanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium
SMILES	c1ccc2cc(ccc2c1)CC(C(=O)N)NC(=O)C(C[C+]3C=NC=N3)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCC[NH3+])[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccc2c(c1)cccc2)C[C@H]1N=CN=C1)C(C)C)CCCNC(=[NH2])N)[NH3+]
InChI	1/C36H52N12O5/c1-21(2)30(48-33(51)27(11-7-15-43-36(40)41)45-32(50)26(38)10-5-6-14-37)35(53)47-29(18-25-19-42-20-44-25)34(52)46-28(31(39)49)17-22-12-13-23-8-3-4-9-24(23)16-22/h3-4,8-9,12-13,16,19-21,26-30H,5-7,10-11,14-15,17-18,37-38H2,1-2H3,(H9-,39,40,41,43,45,46,47,48,49,50,51,52,53)/p+4/fC36H56N12O5/h37-38,43,45-48H,39-41H2/q+4
InChI_3D	1S/C36H55N12O5/c1-21(2)30(48-33(51)27(11-7-15-43-36(40)41)45-32(50)26(38)10-5-6-14-37)35(53)47-29(18-25-19-42-20-44-25)34(52)46-28(31(39)49)17-22-12-13-23-8-3-4-9-24(23)16-22/h3-4,8-9,12-13,16,19-21,25-30,43H,5-7,10-11,14-15,17-18,37-38,40-41H2,1-2H3,(H2,39,49)(H,45,50)(H,46,52)(H,47,53)(H,48,51)/p+2/t25-,26+,27+,28+,29+,30+/m1/s1
AuxInfo	1/6/N:20,21,1,2,24,25,26,3,4,27,28,6,5,29,30,7,22,23,11,12,36,10,8,9,13,33,34,31,32,35,14,16,17,15,18,19,42,43,40,38,41,39,48,37,46,44,45,47,49,51,52,50,53/E:(1,2)(40,41)/F:m/E:m/CRV:25+1,49-1/rA:109cCCCCCCCCCCCCC+CCCCCCCCCCCCCCCCCCCCCCCNN+NNNN+N+NNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;s11;;;;;;;;;s10;s13;;s24;;s24;s26;s25;s26;s14s22;s15s23;s16s27;s17s28;s18;s20s21s35;d12s13;d19;d11s12;s14;s19;s29;s33;s15s31;s18s32;s16s34;s17s35;s19s30;d14;d15;d16;d17;d18;s1;s2;s3;s4;s5;s6;s7;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s38;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s47;s48;s38;s42;s43;/rC:2.0482,6.5726,0;2.2574,5.5889,0;1.0957,6.879,0;1.5141,4.9117,0;-.6024,6.5189,0;-1.3501,5.8476,0;-.1815,4.5522,0;.3491,6.2112,0;.5596,5.2278,0;-1.1397,4.8642,0;;1.3131,.9519,0;-.3065,.9519,0;-3.2948,4.2682,0;-3.16,1.8779,0;-5.9771,-2.8118,0;-4.6996,-.4949,0;-3.4956,.4097,0;-1.7867,-3.9275,0;-5.5773,1.2261,0;-5.5038,2.6384,0;-1.8825,4.1948,0;-1.2577,1.2606,0;-8.0588,-1.9954,0;-8.7282,-1.2525,0;-4.1036,-2.6501,0;-7.3894,-2.7383,0;-4.7731,-1.9072,0;-9.3976,-.5096,0;-3.4342,-3.3929,0;-2.6254,3.5253,0;-2.2089,1.5692,0;-6.72,-3.4812,0;-5.4425,-1.1643,0;-4.165,1.1526,0;-4.8344,1.8955,0;.5007,1.5426,0;-1.4781,-2.9764,0;1.0014,0,0;-4.2729,4.0599,0;-1.1173,-4.6704,0;-10.067,.2333,0;-6.0505,-4.2241,0;-3.3683,2.8559,0;-2.5175,.618,0;-6.1854,-1.8337,0;-4.9079,.4832,0;-2.7648,-4.1358,0;-2.9862,5.2194,0;-3.9029,1.2084,0;-5.0259,-3.1204,0;-3.7484,-.8035,0;-3.8042,-.5414,0;2.4192,6.9077,0;2.7334,5.4358,0;.9919,7.3681,0;1.6181,4.4226,0;-.7064,7.008,0;-1.8257,6.0021,0;-.0762,4.0634,0;-.2944,-.4041,0;1.7888,1.1058,0;-5.2426,.8546,0;-5.912,1.5975,0;-5.9487,.8914,0;-5.8753,2.3037,0;-5.1324,2.9731,0;-5.8385,3.0098,0;-1.5478,3.8233,0;-2.2173,4.5662,0;-1.1034,1.7361,0;-1.412,.785,0;-8.4302,-2.3301,0;-7.6873,-1.6607,0;-8.3568,-.9178,0;-9.0997,-1.5872,0;-3.7322,-2.3153,0;-4.4751,-2.9848,0;-7.7608,-3.073,0;-7.0179,-2.4036,0;-5.1445,-2.2419,0;-4.4016,-1.5725,0;-9.0262,-.1749,0;-9.7691,-.8443,0;-3.0628,-3.0582,0;-3.8057,-3.7276,0;-2.2907,3.1539,0;-2.0545,2.0448,0;-7.0914,-3.8159,0;-5.7772,-.7928,0;-3.7935,1.4873,0;-4.463,2.2302,0;-1.8128,-2.6049,0;-4.4272,3.5843,0;-4.6076,4.4314,0;-1.2716,-5.146,0;-.6283,-4.5663,0;-9.6956,.568,0;-10.4385,-.1015,0;-6.422,-4.5588,0;-5.6791,-3.8894,0;-3.8439,3.0102,0;-2.1828,.2466,0;-6.6609,-1.6794,0;-5.3835,.6375,0;-2.9191,-4.6114,0;-.9891,-2.8722,0;-10.4018,.6047,0;-5.7158,-4.5955,0;
Duplicates	CHEMBL5191137_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191137_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191137_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191137_s0_p7_t0.sdf