CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111728_p0 (12804)

Formula C₂₅H₃₂N₂O₇S

MW 504.6

InChIKey NGNWEUHXBRIURS-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -0.19

logP 3.9555

PSA 113.99

MR 134.849

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.21808

PM7_Total_Energy_ev -6117.36964

PM7_Electronic_Energy_ev -58960.44865

PM7_Dipole_Debye 5.50847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.545

PM7_LUMO_Energy_ev 0.173

PM7_COSMO_Area_square_ang 471.22

PM7_COSMO_Volue_cubic_ang 591.85

PM7_Electron_Affinity_ev -0.173

PM7_Ionization_Energy_ev 8.545

PM7_Energy_Gap_ev 8.718

PM7_Global_Hardness_ev 4.359

PM7_Global_Softness_ev 0.22941041523285158

PM7_Chemical_Potential_ev -4.186

PM7_Electronigativity_ev 4.186

PM7_Back_Donation_Energy_ev -1.08975

PM7_Electrophilicity_ev 2.009933012158752

OPENEYE_Name (1~{R},2~{R},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid

SMILES c1cc2c(cc1C3CN(C(C3C(=O)O)c4ccc(cc4)OC)CCN(C)S(=O)(=O)CCC)OCO2

Canonical_SMILES CCCS(=O)(=O)N(CCN1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)OCO2)C

InChI 1/C25H32N2O7S/c1-4-13-35(30,31)26(2)11-12-27-15-20(18-7-10-21-22(14-18)34-16-33-21)23(25(28)29)24(27)17-5-8-19(32-3)9-6-17/h5-10,14,20,23-24H,4,11-13,15-16H2,1-3H3,(H,28,29)/f/h28H

InChI_3D 1S/C25H32N2O7S/c1-4-13-35(30,31)26(2)11-12-27-15-20(18-7-10-21-22(14-18)34-16-33-21)23(25(28)29)24(27)17-5-8-19(32-3)9-6-17/h5-10,14,20,23-24H,4,11-13,15-16H2,1-3H3,(H,28,29)/t20-,23-,24+/m1/s1

AuxInfo 1/1/N:19,20,21,22,2,3,1,5,6,4,24,23,25,7,14,15,8,9,12,16,10,11,18,17,13,27,26,28,33,29,30,34,31,32,35/E:(5,6)(8,9)(28,29)(30,31)/F:19,20,21,22,2,3,1,5,6,4,24,23,25,7,14,15,8,9,12,16,10,11,18,17,13,27,26,33,28,29,30,34,31,32,35/E:(5,6)(8,9)(30,31)/CRV:35.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;;;;s9s14;s8;s13s16s17;;;;s19;;s23;s22;s14s17s23;s20s24;d13;;;s10s15;s11s15;s13;s12s21;s25s27d29d30;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s33;/rC:-2.3851,.3868,0;3.1899,2.4624,0;1.6883,3.3315,0;-3.3701,.1838,0;3.6935,3.3324,0;2.1918,4.2015,0;-2.0246,-1.3116,0;2.1899,2.4664,0;-1.7124,-.3609,0;-3.6756,-.7743,0;-3.002,-1.523,0;3.197,4.2064,0;2.7127,-.3666,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.3133,.9518,0;1.0015,0,0;-2.9709,6.5373,0;1.3615,5.0439,0;4.6979,5.0708,0;-2.1042,6.0386,0;.4993,2.5426,0;.4977,3.5426,0;-1.2374,5.5399,0;.5008,1.5426,0;.4962,4.5426,0;3.383,.3755,0;.1281,5.9081,0;-.8692,4.1745,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.0202,-1.3182,0;3.6979,5.0719,0;-.3706,5.0413,0;-2.2291,.8619,0;3.4388,2.0288,0;1.1883,3.3314,0;-3.7046,.5555,0;4.1935,3.3304,0;1.941,4.6341,0;-1.69,-1.6831,0;-.7634,.7487,0;-.5571,1.3845,0;-4.9909,-2.1851,0;-4.5433,-2.6825,0;.0518,-.4973,0;1.7697,.7476,0;.9488,-.4972,0;-2.7216,6.9707,0;-3.2203,6.1039,0;-3.4043,6.7866,0;1.6121,4.6113,0;1.7941,5.2946,0;1.1108,5.4766,0;4.6974,4.5708,0;4.6984,5.5708,0;5.1979,5.0703,0;-2.3535,5.6052,0;-1.8548,6.472,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;-1.4867,5.1066,0;-.988,5.9733,0;3.5091,-1.4229,0;

Duplicates CHEMBL111728_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111728_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111728_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111728_p0.sdf

Formula	C₂₅H₃₂N₂O₇S
MW	504.6
InChIKey	NGNWEUHXBRIURS-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-0.19
logP	3.9555
PSA	113.99
MR	134.849
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.21808
PM7_Total_Energy_ev	-6117.36964
PM7_Electronic_Energy_ev	-58960.44865
PM7_Dipole_Debye	5.50847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.545
PM7_LUMO_Energy_ev	0.173
PM7_COSMO_Area_square_ang	471.22
PM7_COSMO_Volue_cubic_ang	591.85
PM7_Electron_Affinity_ev	-0.173
PM7_Ionization_Energy_ev	8.545
PM7_Energy_Gap_ev	8.718
PM7_Global_Hardness_ev	4.359
PM7_Global_Softness_ev	0.22941041523285158
PM7_Chemical_Potential_ev	-4.186
PM7_Electronigativity_ev	4.186
PM7_Back_Donation_Energy_ev	-1.08975
PM7_Electrophilicity_ev	2.009933012158752
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid
SMILES	c1cc2c(cc1C3CN(C(C3C(=O)O)c4ccc(cc4)OC)CCN(C)S(=O)(=O)CCC)OCO2
Canonical_SMILES	CCCS(=O)(=O)N(CCN1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)OCO2)C
InChI	1/C25H32N2O7S/c1-4-13-35(30,31)26(2)11-12-27-15-20(18-7-10-21-22(14-18)34-16-33-21)23(25(28)29)24(27)17-5-8-19(32-3)9-6-17/h5-10,14,20,23-24H,4,11-13,15-16H2,1-3H3,(H,28,29)/f/h28H
InChI_3D	1S/C25H32N2O7S/c1-4-13-35(30,31)26(2)11-12-27-15-20(18-7-10-21-22(14-18)34-16-33-21)23(25(28)29)24(27)17-5-8-19(32-3)9-6-17/h5-10,14,20,23-24H,4,11-13,15-16H2,1-3H3,(H,28,29)/t20-,23-,24+/m1/s1
AuxInfo	1/1/N:19,20,21,22,2,3,1,5,6,4,24,23,25,7,14,15,8,9,12,16,10,11,18,17,13,27,26,28,33,29,30,34,31,32,35/E:(5,6)(8,9)(28,29)(30,31)/F:19,20,21,22,2,3,1,5,6,4,24,23,25,7,14,15,8,9,12,16,10,11,18,17,13,27,26,33,28,29,30,34,31,32,35/E:(5,6)(8,9)(30,31)/CRV:35.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;;;;s9s14;s8;s13s16s17;;;;s19;;s23;s22;s14s17s23;s20s24;d13;;;s10s15;s11s15;s13;s12s21;s25s27d29d30;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s33;/rC:-2.3851,.3868,0;3.1899,2.4624,0;1.6883,3.3315,0;-3.3701,.1838,0;3.6935,3.3324,0;2.1918,4.2015,0;-2.0246,-1.3116,0;2.1899,2.4664,0;-1.7124,-.3609,0;-3.6756,-.7743,0;-3.002,-1.523,0;3.197,4.2064,0;2.7127,-.3666,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.3133,.9518,0;1.0015,0,0;-2.9709,6.5373,0;1.3615,5.0439,0;4.6979,5.0708,0;-2.1042,6.0386,0;.4993,2.5426,0;.4977,3.5426,0;-1.2374,5.5399,0;.5008,1.5426,0;.4962,4.5426,0;3.383,.3755,0;.1281,5.9081,0;-.8692,4.1745,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.0202,-1.3182,0;3.6979,5.0719,0;-.3706,5.0413,0;-2.2291,.8619,0;3.4388,2.0288,0;1.1883,3.3314,0;-3.7046,.5555,0;4.1935,3.3304,0;1.941,4.6341,0;-1.69,-1.6831,0;-.7634,.7487,0;-.5571,1.3845,0;-4.9909,-2.1851,0;-4.5433,-2.6825,0;.0518,-.4973,0;1.7697,.7476,0;.9488,-.4972,0;-2.7216,6.9707,0;-3.2203,6.1039,0;-3.4043,6.7866,0;1.6121,4.6113,0;1.7941,5.2946,0;1.1108,5.4766,0;4.6974,4.5708,0;4.6984,5.5708,0;5.1979,5.0703,0;-2.3535,5.6052,0;-1.8548,6.472,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;-1.4867,5.1066,0;-.988,5.9733,0;3.5091,-1.4229,0;
Duplicates	CHEMBL111728_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111728_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111728_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111728_p0.sdf