CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03081_s0_p0 (3356)

Formula C₂₉H₃₉N₅O₇S

MW 601.72

InChIKey ZOXOKTJHZSUHRJ-WYLKSBPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 83

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.61

logP 4.3666

PSA 200.36

MR 162.026

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.39412

PM7_Total_Energy_ev -7264.41101

PM7_Electronic_Energy_ev -79044.68846

PM7_Dipole_Debye 6.28831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.902

PM7_LUMO_Energy_ev -0.133

PM7_COSMO_Area_square_ang 535.24

PM7_COSMO_Volue_cubic_ang 721.78

PM7_Electron_Affinity_ev 0.133

PM7_Ionization_Energy_ev 8.902

PM7_Energy_Gap_ev 8.769

PM7_Global_Hardness_ev 4.3845

PM7_Global_Softness_ev 0.22807617744326605

PM7_Chemical_Potential_ev -4.5175

PM7_Electronigativity_ev 4.5175

PM7_Back_Donation_Energy_ev -1.096125

PM7_Electrophilicity_ev 2.327267219751397

OPENEYE_Name (3~{S})-4-[[(1~{R})-1-[(4-carbamimidoylphenyl)methyl]-2-oxo-2-(1-piperidyl)ethyl]amino]-3-[(4-methoxy-2,3,6-trimethyl-phenyl)sulfonylamino]-4-oxo-butanoic acid

SMILES c1cc(ccc1C(=N)N)CC(C(=O)N2CCCCC2)NC(=O)C(CC(=O)O)NS(=O)(=O)c3c(cc(c(c3C)C)OC)C

Canonical_SMILES COc1cc(C)c(c(c1C)C)S(=O)(=O)N[C@H](C(=O)N[C@@H](C(=O)N1CCCCC1)Cc1ccc(cc1)C(=N)N)CC(=O)O

InChI 1/C29H39N5O7S/c1-17-14-24(41-4)18(2)19(3)26(17)42(39,40)33-22(16-25(35)36)28(37)32-23(29(38)34-12-6-5-7-13-34)15-20-8-10-21(11-9-20)27(30)31/h8-11,14,22-23,33H,5-7,12-13,15-16H2,1-4H3,(H3,30,31)(H,32,37)(H,35,36)/f/h30,32,35H,31H2

InChI_3D 1S/C29H39N5O7S/c1-17-14-24(41-4)18(2)19(3)26(17)42(39,40)33-22(16-25(35)36)28(37)32-23(29(38)34-12-6-5-7-13-34)15-20-8-10-21(11-9-20)27(30)31/h8-11,14,22-23,33H,5-7,12-13,15-16H2,1-4H3,(H3,30,31)(H,32,37)(H,35,36)/t22-,23+/m0/s1

AuxInfo 1/1/N:22,23,24,25,17,18,19,3,4,1,2,20,21,5,26,27,8,9,10,7,6,29,28,11,16,12,13,15,14,30,32,33,34,31,37,40,36,35,38,39,41,42/E:(6,7)(8,9)(10,11)(12,13)(30,31)(35,36)(39,40)/F:22,23,24,25,17,18,19,3,4,1,2,20,21,5,26,27,8,9,10,7,6,29,28,11,16,12,13,15,14,30,32,33,34,31,40,37,36,35,38,39,41,42/E:(6,7)(8,9)(10,11)(12,13)(39,40)/CRV:42.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s9;s5d9;s8d10;s6;;;;;s17;s17;s18;s19;s8;s9;s10;;s7;s16;s14s26;s15s27;w13;s14s20s21;s13;s15s28;s29;d14;d15;d16;;;s16;s11s25;s12s34d38d39;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s30;s32;s32;s33;s34;s40;/rC:-4.342,5.2656,0;-3.4745,6.7681,0;-3.4715,4.763,0;-2.604,6.2655,0;2.8675,9.0233,0;-4.3391,6.2656,0;-2.5981,5.2604,0;2.8675,8.0181,0;1.1325,9.0233,0;1.1325,8.0181,0;2,9.5208,0;2,7.5104,0;-5.2052,6.7656,0;0,3.7604,0;.634,5.1264,0;2.134,2.5283,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.735,7.5207,0;.2672,9.5246,0;.265,7.5207,0;2.866,11.0208,0;-1.7321,4.7604,0;1.634,3.3944,0;-.866,4.2604,0;1.134,4.2604,0;-6.0712,6.2656,0;0,2.0104,0;-5.2052,7.7656,0;-.366,5.1264,0;2,4.7604,0;.866,4.2604,0;1.134,5.9925,0;1.634,1.6623,0;3,5.7604,0;1,5.7604,0;3.134,2.5283,0;2,10.5208,0;2,5.7604,0;-4.7754,5.0162,0;-3.4753,7.2681,0;-3.473,4.263,0;-2.1717,6.5168,0;3.3001,9.2739,0;.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;1.0404,1.9719,0;1.3597,1.4149,0;3.9837,7.9544,0;3.4863,7.0869,0;4.1687,7.2719,0;.0166,9.0919,0;.5178,9.9572,0;-.1654,9.7752,0;.5137,7.0869,0;.0163,7.9544,0;-.1687,7.2719,0;2.616,11.4538,0;3.116,10.5878,0;3.299,11.2708,0;-1.9821,4.3274,0;-1.4821,5.1934,0;1.201,3.1444,0;2.067,3.6444,0;-1.116,3.8274,0;.701,4.0104,0;-6.5042,6.5156,0;-4.7721,8.0156,0;-5.6382,8.0156,0;-.616,5.5594,0;2.433,4.5104,0;3.384,2.0953,0;

Duplicates DB03081_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03081_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03081_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03081_s0_p0.sdf

Formula	C₂₉H₃₉N₅O₇S
MW	601.72
InChIKey	ZOXOKTJHZSUHRJ-WYLKSBPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	83
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.61
logP	4.3666
PSA	200.36
MR	162.026
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.39412
PM7_Total_Energy_ev	-7264.41101
PM7_Electronic_Energy_ev	-79044.68846
PM7_Dipole_Debye	6.28831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.902
PM7_LUMO_Energy_ev	-0.133
PM7_COSMO_Area_square_ang	535.24
PM7_COSMO_Volue_cubic_ang	721.78
PM7_Electron_Affinity_ev	0.133
PM7_Ionization_Energy_ev	8.902
PM7_Energy_Gap_ev	8.769
PM7_Global_Hardness_ev	4.3845
PM7_Global_Softness_ev	0.22807617744326605
PM7_Chemical_Potential_ev	-4.5175
PM7_Electronigativity_ev	4.5175
PM7_Back_Donation_Energy_ev	-1.096125
PM7_Electrophilicity_ev	2.327267219751397
OPENEYE_Name	(3~{S})-4-[[(1~{R})-1-[(4-carbamimidoylphenyl)methyl]-2-oxo-2-(1-piperidyl)ethyl]amino]-3-[(4-methoxy-2,3,6-trimethyl-phenyl)sulfonylamino]-4-oxo-butanoic acid
SMILES	c1cc(ccc1C(=N)N)CC(C(=O)N2CCCCC2)NC(=O)C(CC(=O)O)NS(=O)(=O)c3c(cc(c(c3C)C)OC)C
Canonical_SMILES	COc1cc(C)c(c(c1C)C)S(=O)(=O)N[C@H](C(=O)N[C@@H](C(=O)N1CCCCC1)Cc1ccc(cc1)C(=N)N)CC(=O)O
InChI	1/C29H39N5O7S/c1-17-14-24(41-4)18(2)19(3)26(17)42(39,40)33-22(16-25(35)36)28(37)32-23(29(38)34-12-6-5-7-13-34)15-20-8-10-21(11-9-20)27(30)31/h8-11,14,22-23,33H,5-7,12-13,15-16H2,1-4H3,(H3,30,31)(H,32,37)(H,35,36)/f/h30,32,35H,31H2
InChI_3D	1S/C29H39N5O7S/c1-17-14-24(41-4)18(2)19(3)26(17)42(39,40)33-22(16-25(35)36)28(37)32-23(29(38)34-12-6-5-7-13-34)15-20-8-10-21(11-9-20)27(30)31/h8-11,14,22-23,33H,5-7,12-13,15-16H2,1-4H3,(H3,30,31)(H,32,37)(H,35,36)/t22-,23+/m0/s1
AuxInfo	1/1/N:22,23,24,25,17,18,19,3,4,1,2,20,21,5,26,27,8,9,10,7,6,29,28,11,16,12,13,15,14,30,32,33,34,31,37,40,36,35,38,39,41,42/E:(6,7)(8,9)(10,11)(12,13)(30,31)(35,36)(39,40)/F:22,23,24,25,17,18,19,3,4,1,2,20,21,5,26,27,8,9,10,7,6,29,28,11,16,12,13,15,14,30,32,33,34,31,40,37,36,35,38,39,41,42/E:(6,7)(8,9)(10,11)(12,13)(39,40)/CRV:42.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s9;s5d9;s8d10;s6;;;;;s17;s17;s18;s19;s8;s9;s10;;s7;s16;s14s26;s15s27;w13;s14s20s21;s13;s15s28;s29;d14;d15;d16;;;s16;s11s25;s12s34d38d39;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s30;s32;s32;s33;s34;s40;/rC:-4.342,5.2656,0;-3.4745,6.7681,0;-3.4715,4.763,0;-2.604,6.2655,0;2.8675,9.0233,0;-4.3391,6.2656,0;-2.5981,5.2604,0;2.8675,8.0181,0;1.1325,9.0233,0;1.1325,8.0181,0;2,9.5208,0;2,7.5104,0;-5.2052,6.7656,0;0,3.7604,0;.634,5.1264,0;2.134,2.5283,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.735,7.5207,0;.2672,9.5246,0;.265,7.5207,0;2.866,11.0208,0;-1.7321,4.7604,0;1.634,3.3944,0;-.866,4.2604,0;1.134,4.2604,0;-6.0712,6.2656,0;0,2.0104,0;-5.2052,7.7656,0;-.366,5.1264,0;2,4.7604,0;.866,4.2604,0;1.134,5.9925,0;1.634,1.6623,0;3,5.7604,0;1,5.7604,0;3.134,2.5283,0;2,10.5208,0;2,5.7604,0;-4.7754,5.0162,0;-3.4753,7.2681,0;-3.473,4.263,0;-2.1717,6.5168,0;3.3001,9.2739,0;.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;1.0404,1.9719,0;1.3597,1.4149,0;3.9837,7.9544,0;3.4863,7.0869,0;4.1687,7.2719,0;.0166,9.0919,0;.5178,9.9572,0;-.1654,9.7752,0;.5137,7.0869,0;.0163,7.9544,0;-.1687,7.2719,0;2.616,11.4538,0;3.116,10.5878,0;3.299,11.2708,0;-1.9821,4.3274,0;-1.4821,5.1934,0;1.201,3.1444,0;2.067,3.6444,0;-1.116,3.8274,0;.701,4.0104,0;-6.5042,6.5156,0;-4.7721,8.0156,0;-5.6382,8.0156,0;-.616,5.5594,0;2.433,4.5104,0;3.384,2.0953,0;
Duplicates	DB03081_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03081_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03081_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03081_s0_p0.sdf