CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106395_s0_p7 (6732)

Formula C₃₁H₄₄N₄O₅S

MW 584.77

InChIKey ASHJGVAKJNCVRA-RWNLXMDSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 88

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.04

logP 7.12

PSA 164.2

MR 167.916

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.57752

PM7_Total_Energy_ev -6800.44233

PM7_Electronic_Energy_ev -80295.08113

PM7_Dipole_Debye 15.44671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.248

PM7_LUMO_Energy_ev -1.155

PM7_COSMO_Area_square_ang 493.72

PM7_COSMO_Volue_cubic_ang 727.79

PM7_Electron_Affinity_ev 1.155

PM7_Ionization_Energy_ev 8.248

PM7_Energy_Gap_ev 7.093

PM7_Global_Hardness_ev 3.5465

PM7_Global_Softness_ev 0.28196813760045114

PM7_Chemical_Potential_ev -4.7015

PM7_Electronigativity_ev 4.7015

PM7_Back_Donation_Energy_ev -0.886625

PM7_Electrophilicity_ev 3.116326272381221

OPENEYE_Name (2~{S})-1-[(2~{R})-3-[3-[amino(azaniumylidene)methyl]phenyl]-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propanoyl]piperidine-2-carboxylate

SMILES c1cc(cc(c1)CC(C(=O)N2CCCCC2C(=O)[O-])NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)C(=[NH2+])N

Canonical_SMILES CC(c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](C(=O)N1CCCC[C@H]1C(=O)O)Cc1cccc(c1)C(=[NH2])N)C

InChI 1/C31H44N4O5S/c1-18(2)23-16-24(19(3)4)28(25(17-23)20(5)6)41(39,40)34-26(15-21-10-9-11-22(14-21)29(32)33)30(36)35-13-8-7-12-27(35)31(37)38/h9-11,14,16-20,26-27,34H,7-8,12-13,15H2,1-6H3,(H3,32,33)(H,37,38)/f/h32-33H2

InChI_3D 1S/C31H45N4O5S/c1-18(2)23-16-24(19(3)4)28(25(17-23)20(5)6)41(39,40)34-26(15-21-10-9-11-22(14-21)29(32)33)30(36)35-13-8-7-12-27(35)31(37)38/h9-11,14,16-20,26-27,34H,7-8,12-13,15,32-33H2,1-6H3,(H,37,38)/t26-,27+/m1/s1

AuxInfo 1/1/N:21,22,23,24,25,26,16,17,1,3,2,18,19,4,27,5,6,28,29,30,8,7,9,10,11,31,20,12,13,15,14,32,34,35,33,37,36,40,38,39,41/E:(1,2)(3,4,5,6)(16,17)(19,20)(24,25)(32,33)(37,38)(39,40)/F:m/E:m/CRV:41.6/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5s6;s5;d6;d10s11;s7;;;;s16;s16;s17;s14s18;;;;;;;s8;s9s21s22;s10s23s24;s11s25s26;s15s27;d13;s15s19s20;s13;s31;d14;d15;;;s14;s12s35d38d39;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s29;s30;s31;s32;s34;s34;s35;s32;/rC:1.6417,6.1189,0;1.1392,6.9835,0;1.1391,5.2484,0;-.3635,6.1159,0;-4.8789,3.5119,0;-4.8789,1.7769,0;.1391,6.9864,0;.134,5.2425,0;-5.3764,2.6444,0;-3.8737,3.5119,0;-3.8737,1.7769,0;-3.366,2.6444,0;-.3596,7.8532,0;2.5903,1.1954,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-7.1264,1.6444,0;-7.1264,3.6444,0;-4.2438,4.8768,0;-2.8788,5.2469,0;-4.2438,.4119,0;-2.8788,.0419,0;-.366,4.3764,0;-7.1264,2.6444,0;-3.3763,4.3794,0;-3.3763,.9094,0;-.866,3.5104,0;.1417,8.7185,0;0,2.0104,0;-1.3596,7.8546,0;-1.366,2.6444,0;2.9305,.2551,0;.866,3.5104,0;-2.366,3.6444,0;-2.366,1.6444,0;3.2346,1.9602,0;-2.366,2.6444,0;2.1417,6.1196,0;1.3892,7.4165,0;1.3904,4.8161,0;-.8635,6.1174,0;-5.1296,3.9445,0;-5.1296,1.3442,0;.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;-6.6264,1.6444,0;-7.6264,1.6444,0;-7.1264,1.1444,0;-7.6264,3.6444,0;-6.6264,3.6444,0;-7.1264,4.1444,0;-4.4925,4.4431,0;-3.9951,5.3106,0;-4.6775,5.1255,0;-2.4451,4.9981,0;-3.3126,5.4956,0;-2.6301,5.6806,0;-3.9951,-.0218,0;-4.4925,.8457,0;-4.6775,.1632,0;-2.4451,.2906,0;-2.6301,-.3919,0;-3.3126,-.2068,0;-.799,4.6264,0;.067,4.1264,0;-7.6264,2.6444,0;-2.9425,4.1306,0;-2.9425,1.1581,0;-1.299,3.7604,0;-.1077,9.1518,0;-1.6102,7.422,0;-1.609,8.288,0;-1.116,2.2114,0;.6417,8.7177,0;

Duplicates CHEMBL106395_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106395_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106395_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106395_s0_p7.sdf

Formula	C₃₁H₄₄N₄O₅S
MW	584.77
InChIKey	ASHJGVAKJNCVRA-RWNLXMDSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	88
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.04
logP	7.12
PSA	164.2
MR	167.916
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.57752
PM7_Total_Energy_ev	-6800.44233
PM7_Electronic_Energy_ev	-80295.08113
PM7_Dipole_Debye	15.44671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.248
PM7_LUMO_Energy_ev	-1.155
PM7_COSMO_Area_square_ang	493.72
PM7_COSMO_Volue_cubic_ang	727.79
PM7_Electron_Affinity_ev	1.155
PM7_Ionization_Energy_ev	8.248
PM7_Energy_Gap_ev	7.093
PM7_Global_Hardness_ev	3.5465
PM7_Global_Softness_ev	0.28196813760045114
PM7_Chemical_Potential_ev	-4.7015
PM7_Electronigativity_ev	4.7015
PM7_Back_Donation_Energy_ev	-0.886625
PM7_Electrophilicity_ev	3.116326272381221
OPENEYE_Name	(2~{S})-1-[(2~{R})-3-[3-[amino(azaniumylidene)methyl]phenyl]-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propanoyl]piperidine-2-carboxylate
SMILES	c1cc(cc(c1)CC(C(=O)N2CCCCC2C(=O)[O-])NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)C(=[NH2+])N
Canonical_SMILES	CC(c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](C(=O)N1CCCC[C@H]1C(=O)O)Cc1cccc(c1)C(=[NH2])N)C
InChI	1/C31H44N4O5S/c1-18(2)23-16-24(19(3)4)28(25(17-23)20(5)6)41(39,40)34-26(15-21-10-9-11-22(14-21)29(32)33)30(36)35-13-8-7-12-27(35)31(37)38/h9-11,14,16-20,26-27,34H,7-8,12-13,15H2,1-6H3,(H3,32,33)(H,37,38)/f/h32-33H2
InChI_3D	1S/C31H45N4O5S/c1-18(2)23-16-24(19(3)4)28(25(17-23)20(5)6)41(39,40)34-26(15-21-10-9-11-22(14-21)29(32)33)30(36)35-13-8-7-12-27(35)31(37)38/h9-11,14,16-20,26-27,34H,7-8,12-13,15,32-33H2,1-6H3,(H,37,38)/t26-,27+/m1/s1
AuxInfo	1/1/N:21,22,23,24,25,26,16,17,1,3,2,18,19,4,27,5,6,28,29,30,8,7,9,10,11,31,20,12,13,15,14,32,34,35,33,37,36,40,38,39,41/E:(1,2)(3,4,5,6)(16,17)(19,20)(24,25)(32,33)(37,38)(39,40)/F:m/E:m/CRV:41.6/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5s6;s5;d6;d10s11;s7;;;;s16;s16;s17;s14s18;;;;;;;s8;s9s21s22;s10s23s24;s11s25s26;s15s27;d13;s15s19s20;s13;s31;d14;d15;;;s14;s12s35d38d39;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s29;s30;s31;s32;s34;s34;s35;s32;/rC:1.6417,6.1189,0;1.1392,6.9835,0;1.1391,5.2484,0;-.3635,6.1159,0;-4.8789,3.5119,0;-4.8789,1.7769,0;.1391,6.9864,0;.134,5.2425,0;-5.3764,2.6444,0;-3.8737,3.5119,0;-3.8737,1.7769,0;-3.366,2.6444,0;-.3596,7.8532,0;2.5903,1.1954,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-7.1264,1.6444,0;-7.1264,3.6444,0;-4.2438,4.8768,0;-2.8788,5.2469,0;-4.2438,.4119,0;-2.8788,.0419,0;-.366,4.3764,0;-7.1264,2.6444,0;-3.3763,4.3794,0;-3.3763,.9094,0;-.866,3.5104,0;.1417,8.7185,0;0,2.0104,0;-1.3596,7.8546,0;-1.366,2.6444,0;2.9305,.2551,0;.866,3.5104,0;-2.366,3.6444,0;-2.366,1.6444,0;3.2346,1.9602,0;-2.366,2.6444,0;2.1417,6.1196,0;1.3892,7.4165,0;1.3904,4.8161,0;-.8635,6.1174,0;-5.1296,3.9445,0;-5.1296,1.3442,0;.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;-6.6264,1.6444,0;-7.6264,1.6444,0;-7.1264,1.1444,0;-7.6264,3.6444,0;-6.6264,3.6444,0;-7.1264,4.1444,0;-4.4925,4.4431,0;-3.9951,5.3106,0;-4.6775,5.1255,0;-2.4451,4.9981,0;-3.3126,5.4956,0;-2.6301,5.6806,0;-3.9951,-.0218,0;-4.4925,.8457,0;-4.6775,.1632,0;-2.4451,.2906,0;-2.6301,-.3919,0;-3.3126,-.2068,0;-.799,4.6264,0;.067,4.1264,0;-7.6264,2.6444,0;-2.9425,4.1306,0;-2.9425,1.1581,0;-1.299,3.7604,0;-.1077,9.1518,0;-1.6102,7.422,0;-1.609,8.288,0;-1.116,2.2114,0;.6417,8.7177,0;
Duplicates	CHEMBL106395_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106395_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106395_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106395_s0_p7.sdf