CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199536_p0 (2542513)

Formula C₃₅H₅₃N₅O₆S

MW 671.89

InChIKey NBGUCOVFEAKNNN-GFUCWBKENA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 47

Number_Rings 3

Number_Bonds 102

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.17

logP 5.4998

PSA 189.2

MR 189.619

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.19455

PM7_Total_Energy_ev -7896.35836

PM7_Electronic_Energy_ev -94600.13137

PM7_Dipole_Debye 6.08023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.758

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 627.13

PM7_COSMO_Volue_cubic_ang 879.96

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 8.758

PM7_Energy_Gap_ev 7.629

PM7_Global_Hardness_ev 3.8145

PM7_Global_Softness_ev 0.26215755669157165

PM7_Chemical_Potential_ev -4.9435

PM7_Electronigativity_ev 4.9435

PM7_Back_Donation_Energy_ev -0.953625

PM7_Electrophilicity_ev 3.203328385109451

OPENEYE_Name (2~{S},4~{R})-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(3~{R})-4-methyl-3-[[(2~{S},3~{S})-3-methyl-2-[[(1~{S},2~{R})-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]thiazole-4-carbonyl]amino]pentanoic acid

SMILES c1cc(ccc1CC(CC(C(=O)O)C)NC(=O)c2csc(n2)CCC(C(C)C)NC(=O)C(C(C)CC)NC(=O)C3CCCCN3C)O

Canonical_SMILES CC[C@@H]([C@@H](C(=O)N[C@@H](C(C)C)CCc1scc(n1)C(=O)N[C@H](C[C@@H](C(=O)O)C)Cc1ccc(cc1)O)NC(=O)[C@H]1CCCCN1C)C

InChI 1/C35H53N5O6S/c1-7-22(4)31(39-33(43)29-10-8-9-17-40(29)6)34(44)38-27(21(2)3)15-16-30-37-28(20-47-30)32(42)36-25(18-23(5)35(45)46)19-24-11-13-26(41)14-12-24/h11-14,20-23,25,27,29,31,41H,7-10,15-19H2,1-6H3,(H,36,42)(H,38,44)(H,39,43)(H,45,46)/f/h36,38-39,45H

InChI_3D 1S/C35H53N5O6S/c1-7-22(4)31(39-33(43)29-10-8-9-17-40(29)6)34(44)38-27(21(2)3)15-16-30-37-28(20-47-30)32(42)36-25(18-23(5)35(45)46)19-24-11-13-26(41)14-12-24/h11-14,20-23,25,27,29,31,41H,7-10,15-19H2,1-6H3,(H,36,42)(H,38,44)(H,39,43)(H,45,46)/t22-,23-,25+,27+,29+,31-/m0/s1

AuxInfo 1/1/N:19,21,22,23,20,24,27,14,15,16,1,2,3,4,28,26,17,29,25,5,32,33,31,6,34,7,35,8,18,9,30,10,11,12,13,38,36,40,39,37,45,41,42,43,44,46,47/E:(2,3)(11,12)(13,14)(45,46)/F:19,21,22,23,20,24,27,14,15,16,1,2,3,4,28,26,17,29,25,5,32,33,31,6,34,7,35,8,18,9,30,10,11,12,13,38,36,40,39,37,45,41,42,43,46,44,47/E:(2,3)(11,12)(13,14)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s8;;;;;s14;s14;s15;s11s16;;;;;;;s6;s9;s19;s26;;s12;s13s20s29;s21s22;s23s27s30;s25s29;s28s32;s8d9;s17s18s24;s10s34;s11s30;s12s35;d10;d11;d12;d13;s7;s13;s5s9;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s38;s39;s40;s45;s46;/rC:3.7275,14.6866,0;2.2854,13.7221,0;3.1687,15.5222,0;1.7265,14.5576,0;1.8594,10.3631,0;3.283,13.7908,0;2.1654,15.4619,0;2.7982,10.0187,0;1.7944,8.7448,0;3.6295,10.5746,0;1.4725,3.1448,0;1.8654,4.5986,0;6.338,11.0218,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.6187,3.2158,0;6.0627,9.6346,0;-1.1194,6.6212,0;-.5268,5.3372,0;4.0877,4.8455,0;0,3.0104,0;3.839,12.9596,0;1.4487,7.8065,0;4.6804,3.5615,0;1.103,6.8682,0;4.9508,11.2971,0;2.8037,4.2529,0;5.5067,10.4659,0;-.1811,6.2755,0;3.742,3.9072,0;4.3949,12.1283,0;.7572,5.9298,0;2.758,9.0181,0;0,2.0104,0;3.5636,11.5724,0;2.458,3.3146,0;1.6956,5.5841,0;4.5265,10.1327,0;.8327,3.9134,0;1.0968,3.9589,0;7.235,10.5799,0;1.6095,16.2931,0;6.2721,12.0196,0;1.2368,9.5803,0;4.2265,14.7188,0;2.0651,13.2732,0;3.391,15.97,0;1.2277,14.5232,0;1.7243,10.8445,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;5.7916,3.6849,0;5.4459,2.7466,0;6.0879,3.0429,0;6.4783,9.9126,0;5.647,9.3567,0;6.3406,9.219,0;-1.2923,6.1521,0;-.9466,7.0904,0;-1.5886,6.7941,0;-.0576,5.1643,0;-.996,5.51,0;-.6997,4.868,0;3.6186,5.0184,0;4.2606,5.3147,0;4.5569,4.6727,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;3.4233,12.6816,0;4.2546,13.2375,0;.9795,7.9794,0;1.9178,7.6336,0;4.5075,3.0923,0;4.8532,4.0307,0;.6338,7.041,0;1.5721,6.6953,0;5.3664,11.5751,0;4.5352,11.0191,0;2.9766,4.7221,0;5.0911,10.1879,0;-.0082,6.7447,0;3.5692,3.438,0;4.8105,12.4063,0;.5844,5.4606,0;3.1151,11.7934,0;2.7779,2.9303,0;2.0799,5.904,0;1.8304,16.7417,0;6.6877,12.2976,0;

Duplicates CHEMBL5199536_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199536_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199536_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199536_p0.sdf

Formula	C₃₅H₅₃N₅O₆S
MW	671.89
InChIKey	NBGUCOVFEAKNNN-GFUCWBKENA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	47
Number_Rings	3
Number_Bonds	102
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.17
logP	5.4998
PSA	189.2
MR	189.619
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.19455
PM7_Total_Energy_ev	-7896.35836
PM7_Electronic_Energy_ev	-94600.13137
PM7_Dipole_Debye	6.08023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.758
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	627.13
PM7_COSMO_Volue_cubic_ang	879.96
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	8.758
PM7_Energy_Gap_ev	7.629
PM7_Global_Hardness_ev	3.8145
PM7_Global_Softness_ev	0.26215755669157165
PM7_Chemical_Potential_ev	-4.9435
PM7_Electronigativity_ev	4.9435
PM7_Back_Donation_Energy_ev	-0.953625
PM7_Electrophilicity_ev	3.203328385109451
OPENEYE_Name	(2~{S},4~{R})-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(3~{R})-4-methyl-3-[[(2~{S},3~{S})-3-methyl-2-[[(1~{S},2~{R})-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]thiazole-4-carbonyl]amino]pentanoic acid
SMILES	c1cc(ccc1CC(CC(C(=O)O)C)NC(=O)c2csc(n2)CCC(C(C)C)NC(=O)C(C(C)CC)NC(=O)C3CCCCN3C)O
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)N[C@@H](C(C)C)CCc1scc(n1)C(=O)N[C@H](C[C@@H](C(=O)O)C)Cc1ccc(cc1)O)NC(=O)[C@H]1CCCCN1C)C
InChI	1/C35H53N5O6S/c1-7-22(4)31(39-33(43)29-10-8-9-17-40(29)6)34(44)38-27(21(2)3)15-16-30-37-28(20-47-30)32(42)36-25(18-23(5)35(45)46)19-24-11-13-26(41)14-12-24/h11-14,20-23,25,27,29,31,41H,7-10,15-19H2,1-6H3,(H,36,42)(H,38,44)(H,39,43)(H,45,46)/f/h36,38-39,45H
InChI_3D	1S/C35H53N5O6S/c1-7-22(4)31(39-33(43)29-10-8-9-17-40(29)6)34(44)38-27(21(2)3)15-16-30-37-28(20-47-30)32(42)36-25(18-23(5)35(45)46)19-24-11-13-26(41)14-12-24/h11-14,20-23,25,27,29,31,41H,7-10,15-19H2,1-6H3,(H,36,42)(H,38,44)(H,39,43)(H,45,46)/t22-,23-,25+,27+,29+,31-/m0/s1
AuxInfo	1/1/N:19,21,22,23,20,24,27,14,15,16,1,2,3,4,28,26,17,29,25,5,32,33,31,6,34,7,35,8,18,9,30,10,11,12,13,38,36,40,39,37,45,41,42,43,44,46,47/E:(2,3)(11,12)(13,14)(45,46)/F:19,21,22,23,20,24,27,14,15,16,1,2,3,4,28,26,17,29,25,5,32,33,31,6,34,7,35,8,18,9,30,10,11,12,13,38,36,40,39,37,45,41,42,43,46,44,47/E:(2,3)(11,12)(13,14)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s8;;;;;s14;s14;s15;s11s16;;;;;;;s6;s9;s19;s26;;s12;s13s20s29;s21s22;s23s27s30;s25s29;s28s32;s8d9;s17s18s24;s10s34;s11s30;s12s35;d10;d11;d12;d13;s7;s13;s5s9;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s38;s39;s40;s45;s46;/rC:3.7275,14.6866,0;2.2854,13.7221,0;3.1687,15.5222,0;1.7265,14.5576,0;1.8594,10.3631,0;3.283,13.7908,0;2.1654,15.4619,0;2.7982,10.0187,0;1.7944,8.7448,0;3.6295,10.5746,0;1.4725,3.1448,0;1.8654,4.5986,0;6.338,11.0218,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.6187,3.2158,0;6.0627,9.6346,0;-1.1194,6.6212,0;-.5268,5.3372,0;4.0877,4.8455,0;0,3.0104,0;3.839,12.9596,0;1.4487,7.8065,0;4.6804,3.5615,0;1.103,6.8682,0;4.9508,11.2971,0;2.8037,4.2529,0;5.5067,10.4659,0;-.1811,6.2755,0;3.742,3.9072,0;4.3949,12.1283,0;.7572,5.9298,0;2.758,9.0181,0;0,2.0104,0;3.5636,11.5724,0;2.458,3.3146,0;1.6956,5.5841,0;4.5265,10.1327,0;.8327,3.9134,0;1.0968,3.9589,0;7.235,10.5799,0;1.6095,16.2931,0;6.2721,12.0196,0;1.2368,9.5803,0;4.2265,14.7188,0;2.0651,13.2732,0;3.391,15.97,0;1.2277,14.5232,0;1.7243,10.8445,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;5.7916,3.6849,0;5.4459,2.7466,0;6.0879,3.0429,0;6.4783,9.9126,0;5.647,9.3567,0;6.3406,9.219,0;-1.2923,6.1521,0;-.9466,7.0904,0;-1.5886,6.7941,0;-.0576,5.1643,0;-.996,5.51,0;-.6997,4.868,0;3.6186,5.0184,0;4.2606,5.3147,0;4.5569,4.6727,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;3.4233,12.6816,0;4.2546,13.2375,0;.9795,7.9794,0;1.9178,7.6336,0;4.5075,3.0923,0;4.8532,4.0307,0;.6338,7.041,0;1.5721,6.6953,0;5.3664,11.5751,0;4.5352,11.0191,0;2.9766,4.7221,0;5.0911,10.1879,0;-.0082,6.7447,0;3.5692,3.438,0;4.8105,12.4063,0;.5844,5.4606,0;3.1151,11.7934,0;2.7779,2.9303,0;2.0799,5.904,0;1.8304,16.7417,0;6.6877,12.2976,0;
Duplicates	CHEMBL5199536_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199536_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199536_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199536_p0.sdf