CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108142_p0 (8704)

Formula C₃₀H₃₄N₂O₇S

MW 566.67

InChIKey MILFOJJOOUJUJF-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 12

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 1.44

logP 5.3848

PSA 113.99

MR 153.693

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.57241

PM7_Total_Energy_ev -6758.31551

PM7_Electronic_Energy_ev -68632.44973

PM7_Dipole_Debye 7.48162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.867

PM7_LUMO_Energy_ev -0.577

PM7_COSMO_Area_square_ang 531.11

PM7_COSMO_Volue_cubic_ang 669.04

PM7_Electron_Affinity_ev 0.577

PM7_Ionization_Energy_ev 8.867

PM7_Energy_Gap_ev 8.29

PM7_Global_Hardness_ev 4.145

PM7_Global_Softness_ev 0.24125452352231605

PM7_Chemical_Potential_ev -4.722

PM7_Electronigativity_ev 4.722

PM7_Back_Donation_Energy_ev -1.03625

PM7_Electrophilicity_ev 2.6896603136308808

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

SMILES c1ccc(cc1)S(=O)(=O)N(CCC)CCN2CC(C(C2c3ccc(cc3)OC)C(=O)O)c4ccc5c(c4)OCO5

Canonical_SMILES CCCN(S(=O)(=O)c1ccccc1)CCN1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)OCO2

InChI 1/C30H34N2O7S/c1-3-15-32(40(35,36)24-7-5-4-6-8-24)17-16-31-19-25(22-11-14-26-27(18-22)39-20-38-26)28(30(33)34)29(31)21-9-12-23(37-2)13-10-21/h4-14,18,25,28-29H,3,15-17,19-20H2,1-2H3,(H,33,34)/f/h33H

InChI_3D 1S/C30H34N2O7S/c1-3-15-32(40(35,36)24-7-5-4-6-8-24)17-16-31-19-25(22-11-14-26-27(18-22)39-20-38-26)28(30(33)34)29(31)21-9-12-23(37-2)13-10-21/h4-14,18,25,28-29H,3,15-17,19-20H2,1-2H3,(H,33,34)/t25-,28-,29+/m1/s1

AuxInfo 1/1/N:25,26,27,1,2,3,10,11,5,6,4,8,9,7,29,28,30,12,20,21,13,14,17,18,22,15,16,24,23,19,31,32,33,38,34,35,39,36,37,40/E:(5,6)(7,8)(9,10)(12,13)(33,34)(35,36)/F:25,26,27,1,2,3,10,11,5,6,4,8,9,7,29,28,30,12,20,21,13,14,17,18,22,15,16,24,23,19,31,32,38,33,34,35,39,36,37,40/E:(5,6)(7,8)(9,10)(12,13)(35,36)/CRV:40.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5;s6;s2;d3;;s5d6;s4d12;s7;s12d15;s8d9;d10s11;;;;s14s20;s13;s19s22s23;;;s25;;s27;s28;s20s23s28;s29s30;d19;;;s15s21;s16s21;s19;s17s26;s18s32d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s38;/rC:-2.98,6.5425,0;-2.1161,7.0463,0;-2.9813,5.5425,0;-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;-1.2448,6.5451,0;-2.11,5.0412,0;-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;-1.2374,5.5399,0;2.7127,-.3666,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.3133,.9518,0;1.0015,0,0;3.092,6.0466,0;5.0736,5.7199,0;2.2267,5.5452,0;.4993,2.5426,0;1.3615,5.0439,0;.4977,3.5426,0;.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;4.0736,5.721,0;-.3706,5.0413,0;-3.4133,6.7918,0;-2.1176,7.5463,0;-3.4143,5.2924,0;-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;-.8129,6.797,0;-2.1107,4.5412,0;-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;2.8413,6.4792,0;3.3427,5.6139,0;3.5246,6.2972,0;5.073,5.2199,0;5.0741,6.2199,0;5.5736,5.7194,0;2.4774,5.1126,0;1.9761,5.9779,0;.9993,2.5434,0;-.0007,2.5418,0;1.6121,4.6113,0;1.1108,5.4766,0;-.0023,3.5418,0;.9977,3.5434,0;3.5091,-1.4229,0;

Duplicates CHEMBL108142_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108142_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108142_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108142_p0.sdf

Formula	C₃₀H₃₄N₂O₇S
MW	566.67
InChIKey	MILFOJJOOUJUJF-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	12
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	1.44
logP	5.3848
PSA	113.99
MR	153.693
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.57241
PM7_Total_Energy_ev	-6758.31551
PM7_Electronic_Energy_ev	-68632.44973
PM7_Dipole_Debye	7.48162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.867
PM7_LUMO_Energy_ev	-0.577
PM7_COSMO_Area_square_ang	531.11
PM7_COSMO_Volue_cubic_ang	669.04
PM7_Electron_Affinity_ev	0.577
PM7_Ionization_Energy_ev	8.867
PM7_Energy_Gap_ev	8.29
PM7_Global_Hardness_ev	4.145
PM7_Global_Softness_ev	0.24125452352231605
PM7_Chemical_Potential_ev	-4.722
PM7_Electronigativity_ev	4.722
PM7_Back_Donation_Energy_ev	-1.03625
PM7_Electrophilicity_ev	2.6896603136308808
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{S})-1-[2-[benzenesulfonyl(propyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILES	c1ccc(cc1)S(=O)(=O)N(CCC)CCN2CC(C(C2c3ccc(cc3)OC)C(=O)O)c4ccc5c(c4)OCO5
Canonical_SMILES	CCCN(S(=O)(=O)c1ccccc1)CCN1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)OCO2
InChI	1/C30H34N2O7S/c1-3-15-32(40(35,36)24-7-5-4-6-8-24)17-16-31-19-25(22-11-14-26-27(18-22)39-20-38-26)28(30(33)34)29(31)21-9-12-23(37-2)13-10-21/h4-14,18,25,28-29H,3,15-17,19-20H2,1-2H3,(H,33,34)/f/h33H
InChI_3D	1S/C30H34N2O7S/c1-3-15-32(40(35,36)24-7-5-4-6-8-24)17-16-31-19-25(22-11-14-26-27(18-22)39-20-38-26)28(30(33)34)29(31)21-9-12-23(37-2)13-10-21/h4-14,18,25,28-29H,3,15-17,19-20H2,1-2H3,(H,33,34)/t25-,28-,29+/m1/s1
AuxInfo	1/1/N:25,26,27,1,2,3,10,11,5,6,4,8,9,7,29,28,30,12,20,21,13,14,17,18,22,15,16,24,23,19,31,32,33,38,34,35,39,36,37,40/E:(5,6)(7,8)(9,10)(12,13)(33,34)(35,36)/F:25,26,27,1,2,3,10,11,5,6,4,8,9,7,29,28,30,12,20,21,13,14,17,18,22,15,16,24,23,19,31,32,38,33,34,35,39,36,37,40/E:(5,6)(7,8)(9,10)(12,13)(35,36)/CRV:40.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5;s6;s2;d3;;s5d6;s4d12;s7;s12d15;s8d9;d10s11;;;;s14s20;s13;s19s22s23;;;s25;;s27;s28;s20s23s28;s29s30;d19;;;s15s21;s16s21;s19;s17s26;s18s32d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s38;/rC:-2.98,6.5425,0;-2.1161,7.0463,0;-2.9813,5.5425,0;-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;-1.2448,6.5451,0;-2.11,5.0412,0;-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;-1.2374,5.5399,0;2.7127,-.3666,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.3133,.9518,0;1.0015,0,0;3.092,6.0466,0;5.0736,5.7199,0;2.2267,5.5452,0;.4993,2.5426,0;1.3615,5.0439,0;.4977,3.5426,0;.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;4.0736,5.721,0;-.3706,5.0413,0;-3.4133,6.7918,0;-2.1176,7.5463,0;-3.4143,5.2924,0;-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;-.8129,6.797,0;-2.1107,4.5412,0;-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;2.8413,6.4792,0;3.3427,5.6139,0;3.5246,6.2972,0;5.073,5.2199,0;5.0741,6.2199,0;5.5736,5.7194,0;2.4774,5.1126,0;1.9761,5.9779,0;.9993,2.5434,0;-.0007,2.5418,0;1.6121,4.6113,0;1.1108,5.4766,0;-.0023,3.5418,0;.9977,3.5434,0;3.5091,-1.4229,0;
Duplicates	CHEMBL108142_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108142_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108142_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108142_p0.sdf