CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111355_p0 (12357)

Formula C₂₈H₃₈N₂O₇S

MW 546.68

InChIKey WZLJNKGZGAUWGV-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 14

Unbranched_Chain 4

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 1.19

logP 5.1258

PSA 113.99

MR 149.27

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.31295

PM7_Total_Energy_ev -6567.4042

PM7_Electronic_Energy_ev -66209.44155

PM7_Dipole_Debye 6.8153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.766

PM7_LUMO_Energy_ev -0.093

PM7_COSMO_Area_square_ang 540.41

PM7_COSMO_Volue_cubic_ang 658.73

PM7_Electron_Affinity_ev 0.093

PM7_Ionization_Energy_ev 8.766

PM7_Energy_Gap_ev 8.673

PM7_Global_Hardness_ev 4.3365

PM7_Global_Softness_ev 0.23060071486221606

PM7_Chemical_Potential_ev -4.4295

PM7_Electronigativity_ev 4.4295

PM7_Back_Donation_Energy_ev -1.084125

PM7_Electrophilicity_ev 2.2622472327914216

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)pyrrolidine-3-carboxylic acid

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

Canonical_SMILES CCCCN(S(=O)(=O)CCC)CCN1C[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/h31H

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)/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:19,20,21,22,23,24,2,3,1,5,6,4,26,25,27,28,7,14,15,8,9,12,16,10,11,18,17,13,29,30,36,31,32,33,37,34,35,38/E:(7,8)(10,11)(33,34)/CRV:38.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/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;3.9561,7.2979,0;-2.9721,7.2873,0;4.6979,5.0708,0;3.0908,6.7966,0;-2.1053,6.7886,0;2.2256,6.2952,0;.4981,3.2926,0;1.3603,5.7939,0;.4966,4.2926,0;-1.2385,6.2899,0;.5008,1.5426,0;.4951,5.2926,0;3.383,.3755,0;.127,6.6581,0;-.8704,4.9245,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.0202,-1.3182,0;3.6979,5.0719,0;-.3717,5.7913,0;-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;3.7054,7.7305,0;4.2068,6.8653,0;4.3887,7.5486,0;-2.7227,7.7207,0;-3.2214,6.8539,0;-3.4055,7.5366,0;4.6974,4.5708,0;4.6984,5.5708,0;5.1979,5.0703,0;3.3415,6.3639,0;2.8402,7.2292,0;-2.3546,6.3552,0;-1.856,7.222,0;2.4763,5.8626,0;1.9749,6.7279,0;.9981,3.2934,0;-.0019,3.2918,0;1.611,5.3613,0;1.1097,6.2265,0;-.0034,4.2918,0;.9966,4.2934,0;-1.4878,5.8566,0;-.9892,6.7233,0;3.5091,-1.4229,0;

Duplicates CHEMBL111355_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111355_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111355_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111355_p0.sdf

Formula	C₂₈H₃₈N₂O₇S
MW	546.68
InChIKey	WZLJNKGZGAUWGV-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	14
Unbranched_Chain	4
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	1.19
logP	5.1258
PSA	113.99
MR	149.27
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.31295
PM7_Total_Energy_ev	-6567.4042
PM7_Electronic_Energy_ev	-66209.44155
PM7_Dipole_Debye	6.8153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.766
PM7_LUMO_Energy_ev	-0.093
PM7_COSMO_Area_square_ang	540.41
PM7_COSMO_Volue_cubic_ang	658.73
PM7_Electron_Affinity_ev	0.093
PM7_Ionization_Energy_ev	8.766
PM7_Energy_Gap_ev	8.673
PM7_Global_Hardness_ev	4.3365
PM7_Global_Softness_ev	0.23060071486221606
PM7_Chemical_Potential_ev	-4.4295
PM7_Electronigativity_ev	4.4295
PM7_Back_Donation_Energy_ev	-1.084125
PM7_Electrophilicity_ev	2.2622472327914216
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)pyrrolidine-3-carboxylic acid
SMILES	c1cc2c(cc1C3CN(C(C3C(=O)O)c4ccc(cc4)OC)CCN(CCCC)S(=O)(=O)CCC)OCO2
Canonical_SMILES	CCCCN(S(=O)(=O)CCC)CCN1C[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/h31H
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)/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:19,20,21,22,23,24,2,3,1,5,6,4,26,25,27,28,7,14,15,8,9,12,16,10,11,18,17,13,29,30,36,31,32,33,37,34,35,38/E:(7,8)(10,11)(33,34)/CRV:38.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/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;3.9561,7.2979,0;-2.9721,7.2873,0;4.6979,5.0708,0;3.0908,6.7966,0;-2.1053,6.7886,0;2.2256,6.2952,0;.4981,3.2926,0;1.3603,5.7939,0;.4966,4.2926,0;-1.2385,6.2899,0;.5008,1.5426,0;.4951,5.2926,0;3.383,.3755,0;.127,6.6581,0;-.8704,4.9245,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.0202,-1.3182,0;3.6979,5.0719,0;-.3717,5.7913,0;-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;3.7054,7.7305,0;4.2068,6.8653,0;4.3887,7.5486,0;-2.7227,7.7207,0;-3.2214,6.8539,0;-3.4055,7.5366,0;4.6974,4.5708,0;4.6984,5.5708,0;5.1979,5.0703,0;3.3415,6.3639,0;2.8402,7.2292,0;-2.3546,6.3552,0;-1.856,7.222,0;2.4763,5.8626,0;1.9749,6.7279,0;.9981,3.2934,0;-.0019,3.2918,0;1.611,5.3613,0;1.1097,6.2265,0;-.0034,4.2918,0;.9966,4.2934,0;-1.4878,5.8566,0;-.9892,6.7233,0;3.5091,-1.4229,0;
Duplicates	CHEMBL111355_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111355_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111355_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111355_p0.sdf