CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111355_p7 (12358)

Formula C₂₈H₃₈N₂O₇S

MW 546.68

InChIKey WZLJNKGZGAUWGV-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 14

Unbranched_Chain 4

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 1.9

logP 5.34

PSA 115.19

MR 150.233

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.44665

PM7_Total_Energy_ev -6566.26838

PM7_Electronic_Energy_ev -70053.07785

PM7_Dipole_Debye 15.26107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.135

PM7_LUMO_Energy_ev -0.41

PM7_COSMO_Area_square_ang 488.73

PM7_COSMO_Volue_cubic_ang 652.61

PM7_Electron_Affinity_ev 0.41

PM7_Ionization_Energy_ev 8.135

PM7_Energy_Gap_ev 7.725

PM7_Global_Hardness_ev 3.8625

PM7_Global_Softness_ev 0.2588996763754045

PM7_Chemical_Potential_ev -4.2725

PM7_Electronigativity_ev 4.2725

PM7_Back_Donation_Energy_ev -0.965625

PM7_Electrophilicity_ev 2.363010517799353

OPENEYE_Name (1~{R},2~{R},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propylsulfonyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-1-ium-3-carboxylate

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

Canonical_SMILES CCCCN(S(=O)(=O)CCC)CC[N@H+]1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)OCO2

InChI 1/C28H38N2O7S/c1-4-6-13-30(38(33,34)16-5-2)15-14-29-18-23(21-9-12-24-25(17-21)37-19-36-24)26(28(31)32)27(29)20-7-10-22(35-3)11-8-20/h7-12,17,23,26-27H,4-6,13-16,18-19H2,1-3H3,(H,31,32)/f/h29H

InChI_3D 1S/C28H38N2O7S/c1-4-6-13-30(38(33,34)16-5-2)15-14-29-18-23(21-9-12-24-25(17-21)37-19-36-24)26(28(31)32)27(29)20-7-10-22(35-3)11-8-20/h7-12,17,23,26-27H,4-6,13-16,18-19H2,1-3H3,(H,31,32)/p+1/t23-,26-,27+/m1/s1

AuxInfo 1/1/N:19,20,21,22,23,24,2,3,1,5,6,4,26,25,27,28,7,14,15,8,9,12,16,10,11,18,17,13,29,30,31,36,32,33,37,34,35,38/E:(7,8)(10,11)(31,32)(33,34)/F:m/E:m/CRV:38.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;;;;s9s14;s8;s13s16s17;;;;s19;s20;s22;;s24;s25;s23;s14s17s25;s26s27;d13;;;s10s15;s11s15;s13;s12s21;s28s30d32d33;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;/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;-.7867,8.1308,0;-5.9253,3.4838,0;3.1988,5.9384,0;-1.0936,7.1791,0;-4.9476,3.6939,0;-1.4006,6.2274,0;-.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;-.3108,7.9774,0;-1.2625,8.2843,0;-.6332,8.6067,0;-5.8202,2.995,0;-6.4141,3.3788,0;-6.0303,3.9727,0;2.7655,5.6889,0;3.6321,6.188,0;2.9493,6.3717,0;-.6178,7.0256,0;-1.5695,7.3326,0;-5.0526,4.1827,0;-4.8425,3.205,0;-.9247,6.0739,0;-1.8764,6.3809,0;-.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 CHEMBL111355_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111355_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111355_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111355_p7.sdf

Formula	C₂₈H₃₈N₂O₇S
MW	546.68
InChIKey	WZLJNKGZGAUWGV-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	14
Unbranched_Chain	4
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	1.9
logP	5.34
PSA	115.19
MR	150.233
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.44665
PM7_Total_Energy_ev	-6566.26838
PM7_Electronic_Energy_ev	-70053.07785
PM7_Dipole_Debye	15.26107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.135
PM7_LUMO_Energy_ev	-0.41
PM7_COSMO_Area_square_ang	488.73
PM7_COSMO_Volue_cubic_ang	652.61
PM7_Electron_Affinity_ev	0.41
PM7_Ionization_Energy_ev	8.135
PM7_Energy_Gap_ev	7.725
PM7_Global_Hardness_ev	3.8625
PM7_Global_Softness_ev	0.2588996763754045
PM7_Chemical_Potential_ev	-4.2725
PM7_Electronigativity_ev	4.2725
PM7_Back_Donation_Energy_ev	-0.965625
PM7_Electrophilicity_ev	2.363010517799353
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propylsulfonyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-1-ium-3-carboxylate
SMILES	c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])c4ccc(cc4)OC)CCN(CCCC)S(=O)(=O)CCC)OCO2
Canonical_SMILES	CCCCN(S(=O)(=O)CCC)CC[N@H+]1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)OCO2
InChI	1/C28H38N2O7S/c1-4-6-13-30(38(33,34)16-5-2)15-14-29-18-23(21-9-12-24-25(17-21)37-19-36-24)26(28(31)32)27(29)20-7-10-22(35-3)11-8-20/h7-12,17,23,26-27H,4-6,13-16,18-19H2,1-3H3,(H,31,32)/f/h29H
InChI_3D	1S/C28H38N2O7S/c1-4-6-13-30(38(33,34)16-5-2)15-14-29-18-23(21-9-12-24-25(17-21)37-19-36-24)26(28(31)32)27(29)20-7-10-22(35-3)11-8-20/h7-12,17,23,26-27H,4-6,13-16,18-19H2,1-3H3,(H,31,32)/p+1/t23-,26-,27+/m1/s1
AuxInfo	1/1/N:19,20,21,22,23,24,2,3,1,5,6,4,26,25,27,28,7,14,15,8,9,12,16,10,11,18,17,13,29,30,31,36,32,33,37,34,35,38/E:(7,8)(10,11)(31,32)(33,34)/F:m/E:m/CRV:38.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;;;;s9s14;s8;s13s16s17;;;;s19;s20;s22;;s24;s25;s23;s14s17s25;s26s27;d13;;;s10s15;s11s15;s13;s12s21;s28s30d32d33;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;/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;-.7867,8.1308,0;-5.9253,3.4838,0;3.1988,5.9384,0;-1.0936,7.1791,0;-4.9476,3.6939,0;-1.4006,6.2274,0;-.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;-.3108,7.9774,0;-1.2625,8.2843,0;-.6332,8.6067,0;-5.8202,2.995,0;-6.4141,3.3788,0;-6.0303,3.9727,0;2.7655,5.6889,0;3.6321,6.188,0;2.9493,6.3717,0;-.6178,7.0256,0;-1.5695,7.3326,0;-5.0526,4.1827,0;-4.8425,3.205,0;-.9247,6.0739,0;-1.8764,6.3809,0;-.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	CHEMBL111355_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111355_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111355_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111355_p7.sdf