CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111517_p7 (12552)

Formula C₃₁H₄₄N₂O₇S

MW 588.76

InChIKey UIUBVBCFEDPSBT-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 89

Rotat_Bonds 17

Unbranched_Chain 7

Chiral_Centers 3

ONatoms 9

HB_Donor 2

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 3.39

logP 6.5103

PSA 115.19

MR 164.654

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.69751

PM7_Total_Energy_ev -7015.72132

PM7_Electronic_Energy_ev -74078.77381

PM7_Dipole_Debye 21.03133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.041

PM7_LUMO_Energy_ev -0.605

PM7_COSMO_Area_square_ang 588.37

PM7_COSMO_Volue_cubic_ang 718.57

PM7_Electron_Affinity_ev 0.605

PM7_Ionization_Energy_ev 8.041

PM7_Energy_Gap_ev 7.436

PM7_Global_Hardness_ev 3.718

PM7_Global_Softness_ev 0.2689618074233459

PM7_Chemical_Potential_ev -4.323

PM7_Electronigativity_ev 4.323

PM7_Back_Donation_Energy_ev -0.9295

PM7_Electrophilicity_ev 2.513223372781065

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)pyrrolidin-1-ium-3-carboxylate

SMILES c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])c4ccc(cc4)OC)CCN(CCC)S(=O)(=O)CCCCCCC)OCO2

Canonical_SMILES CCCN(S(=O)(=O)CCCCCCC)CC[N@H+]1C[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/h32H

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)/p+1/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:m/E:m/CRV:41.6/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:-2.3851,.3868,0;1.6883,3.3315,0;3.1899,2.4624,0;-3.3701,.1838,0;2.1918,4.2015,0;3.6935,3.3324,0;-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;-9.836,2.6437,0;-1.0936,7.1791,0;3.1988,5.9384,0;-8.8583,2.8537,0;-1.4006,6.2274,0;-7.8806,3.0638,0;-6.9029,3.2738,0;-5.9253,3.4838,0;-4.9476,3.6939,0;-.673,2.8406,0;-1.7075,5.2757,0;-1.3437,3.5823,0;-3.9699,3.9039,0;.5008,1.5426,0;-2.0145,4.3239,0;3.0202,-1.3182,0;-3.2022,5.0916,0;-2.7821,3.1362,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.383,.3755,0;3.6979,5.0719,0;-2.9922,4.1139,0;-2.2291,.8619,0;1.1883,3.3314,0;3.4388,2.0288,0;-3.7046,.5555,0;1.941,4.6341,0;4.1935,3.3304,0;-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;-9.731,2.1548,0;-9.941,3.1325,0;-10.3249,2.5387,0;-.6178,7.0256,0;-1.5695,7.3326,0;-.9401,7.655,0;2.7655,5.6889,0;3.6321,6.188,0;2.9493,6.3717,0;-8.9634,3.3426,0;-8.7533,2.3649,0;-.9247,6.0739,0;-1.8764,6.3809,0;-7.9857,3.5526,0;-7.7756,2.5749,0;-7.008,3.7626,0;-6.7979,2.7849,0;-6.0303,3.9727,0;-5.8202,2.995,0;-5.0526,4.1827,0;-4.8425,3.205,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.2317,5.1222,0;-2.1834,5.4291,0;-1.7146,3.2469,0;-.9729,3.9176,0;-4.0749,4.3927,0;-3.8648,3.415,0;.835,1.9145,0;

Duplicates CHEMBL111517_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111517_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111517_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111517_p7.sdf

Formula	C₃₁H₄₄N₂O₇S
MW	588.76
InChIKey	UIUBVBCFEDPSBT-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	89
Rotat_Bonds	17
Unbranched_Chain	7
Chiral_Centers	3
ONatoms	9
HB_Donor	2
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	3.39
logP	6.5103
PSA	115.19
MR	164.654
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.69751
PM7_Total_Energy_ev	-7015.72132
PM7_Electronic_Energy_ev	-74078.77381
PM7_Dipole_Debye	21.03133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.041
PM7_LUMO_Energy_ev	-0.605
PM7_COSMO_Area_square_ang	588.37
PM7_COSMO_Volue_cubic_ang	718.57
PM7_Electron_Affinity_ev	0.605
PM7_Ionization_Energy_ev	8.041
PM7_Energy_Gap_ev	7.436
PM7_Global_Hardness_ev	3.718
PM7_Global_Softness_ev	0.2689618074233459
PM7_Chemical_Potential_ev	-4.323
PM7_Electronigativity_ev	4.323
PM7_Back_Donation_Energy_ev	-0.9295
PM7_Electrophilicity_ev	2.513223372781065
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)pyrrolidin-1-ium-3-carboxylate
SMILES	c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])c4ccc(cc4)OC)CCN(CCC)S(=O)(=O)CCCCCCC)OCO2
Canonical_SMILES	CCCN(S(=O)(=O)CCCCCCC)CC[N@H+]1C[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/h32H
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)/p+1/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:m/E:m/CRV:41.6/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:-2.3851,.3868,0;1.6883,3.3315,0;3.1899,2.4624,0;-3.3701,.1838,0;2.1918,4.2015,0;3.6935,3.3324,0;-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;-9.836,2.6437,0;-1.0936,7.1791,0;3.1988,5.9384,0;-8.8583,2.8537,0;-1.4006,6.2274,0;-7.8806,3.0638,0;-6.9029,3.2738,0;-5.9253,3.4838,0;-4.9476,3.6939,0;-.673,2.8406,0;-1.7075,5.2757,0;-1.3437,3.5823,0;-3.9699,3.9039,0;.5008,1.5426,0;-2.0145,4.3239,0;3.0202,-1.3182,0;-3.2022,5.0916,0;-2.7821,3.1362,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.383,.3755,0;3.6979,5.0719,0;-2.9922,4.1139,0;-2.2291,.8619,0;1.1883,3.3314,0;3.4388,2.0288,0;-3.7046,.5555,0;1.941,4.6341,0;4.1935,3.3304,0;-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;-9.731,2.1548,0;-9.941,3.1325,0;-10.3249,2.5387,0;-.6178,7.0256,0;-1.5695,7.3326,0;-.9401,7.655,0;2.7655,5.6889,0;3.6321,6.188,0;2.9493,6.3717,0;-8.9634,3.3426,0;-8.7533,2.3649,0;-.9247,6.0739,0;-1.8764,6.3809,0;-7.9857,3.5526,0;-7.7756,2.5749,0;-7.008,3.7626,0;-6.7979,2.7849,0;-6.0303,3.9727,0;-5.8202,2.995,0;-5.0526,4.1827,0;-4.8425,3.205,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.2317,5.1222,0;-2.1834,5.4291,0;-1.7146,3.2469,0;-.9729,3.9176,0;-4.0749,4.3927,0;-3.8648,3.415,0;.835,1.9145,0;
Duplicates	CHEMBL111517_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111517_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111517_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111517_p7.sdf