CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111517_p0 (12551)

Formula C₃₁H₄₄N₂O₇S

MW 588.76

InChIKey UIUBVBCFEDPSBT-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 17

Unbranched_Chain 7

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 2.67

logP 6.2961

PSA 113.99

MR 163.691

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.38316

PM7_Total_Energy_ev -7017.33236

PM7_Electronic_Energy_ev -72626.17966

PM7_Dipole_Debye 6.99105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.858

PM7_LUMO_Energy_ev -0.069

PM7_COSMO_Area_square_ang 595.83

PM7_COSMO_Volue_cubic_ang 723.59

PM7_Electron_Affinity_ev 0.069

PM7_Ionization_Energy_ev 8.858

PM7_Energy_Gap_ev 8.789

PM7_Global_Hardness_ev 4.3945

PM7_Global_Softness_ev 0.22755717373990214

PM7_Chemical_Potential_ev -4.4635

PM7_Electronigativity_ev 4.4635

PM7_Back_Donation_Energy_ev -1.098625

PM7_Electrophilicity_ev 2.266791699852088

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

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

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

InChI 1/C31H44N2O7S/c1-4-6-7-8-9-19-41(36,37)33(16-5-2)18-17-32-21-26(24-12-15-27-28(20-24)40-22-39-27)29(31(34)35)30(32)23-10-13-25(38-3)14-11-23/h10-15,20,26,29-30H,4-9,16-19,21-22H2,1-3H3,(H,34,35)/f/h34H

InChI_3D 1S/C31H44N2O7S/c1-4-6-7-8-9-19-41(36,37)33(16-5-2)18-17-32-21-26(24-12-15-27-28(20-24)40-22-39-27)29(31(34)35)30(32)23-10-13-25(38-3)14-11-23/h10-15,20,26,29-30H,4-9,16-19,21-22H2,1-3H3,(H,34,35)/t26-,29-,30+/m1/s1

AuxInfo 1/1/N:19,20,21,22,23,24,25,26,27,2,3,1,5,6,4,29,28,30,31,7,14,15,8,9,12,16,10,11,18,17,13,32,33,34,39,35,36,40,37,38,41/E:(10,11)(13,14)(34,35)(36,37)/F:19,20,21,22,23,24,25,26,27,2,3,1,5,6,4,29,28,30,31,7,14,15,8,9,12,16,10,11,18,17,13,32,33,39,34,35,36,40,37,38,41/E:(10,11)(13,14)(36,37)/CRV:41.6/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;;;;s9s14;s8;s13s16s17;;;;s19;s20;s22;s24;s25;s26;;s23;s28;s27;s14s17s28;s29s30;d13;;;s10s15;s11s15;s13;s12s21;s31s33d35d36;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;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s39;/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;-6.4381,8.532,0;3.092,6.0466,0;5.0736,5.7199,0;-5.5713,8.0333,0;2.2267,5.5452,0;-4.7045,7.5347,0;-3.8377,7.036,0;-2.9709,6.5373,0;-2.1042,6.0386,0;.4993,2.5426,0;1.3615,5.0439,0;.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;4.0736,5.721,0;-.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;-6.1888,8.9654,0;-6.6874,8.0986,0;-6.8715,8.7813,0;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;-5.8206,7.5999,0;-5.322,8.4667,0;2.4774,5.1126,0;1.9761,5.9779,0;-4.9539,7.1013,0;-4.4552,7.968,0;-4.0871,6.6026,0;-3.5884,7.4694,0;-3.2203,6.1039,0;-2.7216,6.9707,0;-1.8548,6.472,0;-2.3535,5.6052,0;.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;-.988,5.9733,0;-1.4867,5.1066,0;3.5091,-1.4229,0;

Duplicates CHEMBL111517_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111517_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111517_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111517_p0.sdf

Formula	C₃₁H₄₄N₂O₇S
MW	588.76
InChIKey	UIUBVBCFEDPSBT-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	17
Unbranched_Chain	7
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	2.67
logP	6.2961
PSA	113.99
MR	163.691
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.38316
PM7_Total_Energy_ev	-7017.33236
PM7_Electronic_Energy_ev	-72626.17966
PM7_Dipole_Debye	6.99105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.858
PM7_LUMO_Energy_ev	-0.069
PM7_COSMO_Area_square_ang	595.83
PM7_COSMO_Volue_cubic_ang	723.59
PM7_Electron_Affinity_ev	0.069
PM7_Ionization_Energy_ev	8.858
PM7_Energy_Gap_ev	8.789
PM7_Global_Hardness_ev	4.3945
PM7_Global_Softness_ev	0.22755717373990214
PM7_Chemical_Potential_ev	-4.4635
PM7_Electronigativity_ev	4.4635
PM7_Back_Donation_Energy_ev	-1.098625
PM7_Electrophilicity_ev	2.266791699852088
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-[heptylsulfonyl(propyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILES	c1cc2c(cc1C3CN(C(C3C(=O)O)c4ccc(cc4)OC)CCN(CCC)S(=O)(=O)CCCCCCC)OCO2
Canonical_SMILES	CCCN(S(=O)(=O)CCCCCCC)CCN1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)OCO2
InChI	1/C31H44N2O7S/c1-4-6-7-8-9-19-41(36,37)33(16-5-2)18-17-32-21-26(24-12-15-27-28(20-24)40-22-39-27)29(31(34)35)30(32)23-10-13-25(38-3)14-11-23/h10-15,20,26,29-30H,4-9,16-19,21-22H2,1-3H3,(H,34,35)/f/h34H
InChI_3D	1S/C31H44N2O7S/c1-4-6-7-8-9-19-41(36,37)33(16-5-2)18-17-32-21-26(24-12-15-27-28(20-24)40-22-39-27)29(31(34)35)30(32)23-10-13-25(38-3)14-11-23/h10-15,20,26,29-30H,4-9,16-19,21-22H2,1-3H3,(H,34,35)/t26-,29-,30+/m1/s1
AuxInfo	1/1/N:19,20,21,22,23,24,25,26,27,2,3,1,5,6,4,29,28,30,31,7,14,15,8,9,12,16,10,11,18,17,13,32,33,34,39,35,36,40,37,38,41/E:(10,11)(13,14)(34,35)(36,37)/F:19,20,21,22,23,24,25,26,27,2,3,1,5,6,4,29,28,30,31,7,14,15,8,9,12,16,10,11,18,17,13,32,33,39,34,35,36,40,37,38,41/E:(10,11)(13,14)(36,37)/CRV:41.6/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;;;;s9s14;s8;s13s16s17;;;;s19;s20;s22;s24;s25;s26;;s23;s28;s27;s14s17s28;s29s30;d13;;;s10s15;s11s15;s13;s12s21;s31s33d35d36;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;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s39;/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;-6.4381,8.532,0;3.092,6.0466,0;5.0736,5.7199,0;-5.5713,8.0333,0;2.2267,5.5452,0;-4.7045,7.5347,0;-3.8377,7.036,0;-2.9709,6.5373,0;-2.1042,6.0386,0;.4993,2.5426,0;1.3615,5.0439,0;.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;4.0736,5.721,0;-.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;-6.1888,8.9654,0;-6.6874,8.0986,0;-6.8715,8.7813,0;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;-5.8206,7.5999,0;-5.322,8.4667,0;2.4774,5.1126,0;1.9761,5.9779,0;-4.9539,7.1013,0;-4.4552,7.968,0;-4.0871,6.6026,0;-3.5884,7.4694,0;-3.2203,6.1039,0;-2.7216,6.9707,0;-1.8548,6.472,0;-2.3535,5.6052,0;.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;-.988,5.9733,0;-1.4867,5.1066,0;3.5091,-1.4229,0;
Duplicates	CHEMBL111517_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111517_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111517_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111517_p0.sdf