CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111712_p0 (12789)

Formula C₃₀H₄₂N₂O₈S

MW 590.73

InChIKey XBLLETZPCNKDKQ-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.79

logP 5.49

PSA 123.22

MR 159.969

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.19182

PM7_Total_Energy_ev -7162.12478

PM7_Electronic_Energy_ev -73839.68674

PM7_Dipole_Debye 7.23325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.876

PM7_LUMO_Energy_ev -0.124

PM7_COSMO_Area_square_ang 592.85

PM7_COSMO_Volue_cubic_ang 713.21

PM7_Electron_Affinity_ev 0.124

PM7_Ionization_Energy_ev 8.876

PM7_Energy_Gap_ev 8.752

PM7_Global_Hardness_ev 4.376

PM7_Global_Softness_ev 0.22851919561243145

PM7_Chemical_Potential_ev -4.5

PM7_Electronigativity_ev 4.5

PM7_Back_Donation_Energy_ev -1.094

PM7_Electrophilicity_ev 2.3137568555758685

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

SMILES c1cc2c(cc1C3CN(C(C3C(=O)O)c4ccc(cc4)OCOC)CCN(CCC)S(=O)(=O)CCCCC)OCO2

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

InChI 1/C30H42N2O8S/c1-4-6-7-17-41(35,36)32(14-5-2)16-15-31-19-25(23-10-13-26-27(18-23)40-21-39-26)28(30(33)34)29(31)22-8-11-24(12-9-22)38-20-37-3/h8-13,18,25,28-29H,4-7,14-17,19-21H2,1-3H3,(H,33,34)/f/h33H

InChI_3D 1S/C30H42N2O8S/c1-4-6-7-17-41(35,36)32(14-5-2)16-15-31-19-25(23-10-13-26-27(18-23)40-21-39-26)28(30(33)34)29(31)22-8-11-24(12-9-22)38-20-37-3/h8-13,18,25,28-29H,4-7,14-17,19-21H2,1-3H3,(H,33,34)/t25-,28-,29+/m1/s1

AuxInfo 1/1/N:19,20,21,22,23,24,25,2,3,1,5,6,4,27,26,28,29,7,14,30,15,8,9,12,16,10,11,18,17,13,31,32,33,38,34,35,40,39,36,37,41/E:(8,9)(11,12)(33,34)(35,36)/F:19,20,21,22,23,24,25,2,3,1,5,6,4,27,26,28,29,7,14,30,15,8,9,12,16,10,11,18,17,13,31,32,38,33,34,35,40,39,36,37,41/E:(8,9)(11,12)(35,36)/CRV:41.6/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;;;;s9s14;s8;s13s16s17;;;;s19;s20;s22;s24;;s23;s26;s25;;s14s17s26;s27s28;d13;;;s10s15;s11s15;s13;s12s30;s21s30;s29s32d34d35;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;s38;/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;-4.7045,7.5347,0;3.092,6.0466,0;7.0736,5.7178,0;-3.8377,7.036,0;2.2267,5.5452,0;-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;5.0736,5.7199,0;.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;6.0736,5.7189,0;-.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;-4.9539,7.1013,0;-4.4552,7.968,0;-5.1379,7.784,0;2.8413,6.4792,0;3.3427,5.6139,0;3.5246,6.2972,0;7.073,5.2178,0;7.0741,6.2178,0;7.5736,5.7173,0;-3.5884,7.4694,0;-4.0871,6.6026,0;2.4774,5.1126,0;1.9761,5.9779,0;-2.7216,6.9707,0;-3.2203,6.1039,0;-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;5.073,5.2199,0;5.0741,6.2199,0;3.5091,-1.4229,0;

Duplicates CHEMBL111712_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111712_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111712_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111712_p0.sdf

Formula	C₃₀H₄₂N₂O₈S
MW	590.73
InChIKey	XBLLETZPCNKDKQ-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.79
logP	5.49
PSA	123.22
MR	159.969
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.19182
PM7_Total_Energy_ev	-7162.12478
PM7_Electronic_Energy_ev	-73839.68674
PM7_Dipole_Debye	7.23325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.876
PM7_LUMO_Energy_ev	-0.124
PM7_COSMO_Area_square_ang	592.85
PM7_COSMO_Volue_cubic_ang	713.21
PM7_Electron_Affinity_ev	0.124
PM7_Ionization_Energy_ev	8.876
PM7_Energy_Gap_ev	8.752
PM7_Global_Hardness_ev	4.376
PM7_Global_Softness_ev	0.22851919561243145
PM7_Chemical_Potential_ev	-4.5
PM7_Electronigativity_ev	4.5
PM7_Back_Donation_Energy_ev	-1.094
PM7_Electrophilicity_ev	2.3137568555758685
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-2-[4-(methoxymethoxy)phenyl]-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
SMILES	c1cc2c(cc1C3CN(C(C3C(=O)O)c4ccc(cc4)OCOC)CCN(CCC)S(=O)(=O)CCCCC)OCO2
Canonical_SMILES	CCCN(S(=O)(=O)CCCCC)CCN1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OCOC)C(=O)O)c1ccc2c(c1)OCO2
InChI	1/C30H42N2O8S/c1-4-6-7-17-41(35,36)32(14-5-2)16-15-31-19-25(23-10-13-26-27(18-23)40-21-39-26)28(30(33)34)29(31)22-8-11-24(12-9-22)38-20-37-3/h8-13,18,25,28-29H,4-7,14-17,19-21H2,1-3H3,(H,33,34)/f/h33H
InChI_3D	1S/C30H42N2O8S/c1-4-6-7-17-41(35,36)32(14-5-2)16-15-31-19-25(23-10-13-26-27(18-23)40-21-39-26)28(30(33)34)29(31)22-8-11-24(12-9-22)38-20-37-3/h8-13,18,25,28-29H,4-7,14-17,19-21H2,1-3H3,(H,33,34)/t25-,28-,29+/m1/s1
AuxInfo	1/1/N:19,20,21,22,23,24,25,2,3,1,5,6,4,27,26,28,29,7,14,30,15,8,9,12,16,10,11,18,17,13,31,32,33,38,34,35,40,39,36,37,41/E:(8,9)(11,12)(33,34)(35,36)/F:19,20,21,22,23,24,25,2,3,1,5,6,4,27,26,28,29,7,14,30,15,8,9,12,16,10,11,18,17,13,31,32,38,33,34,35,40,39,36,37,41/E:(8,9)(11,12)(35,36)/CRV:41.6/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;;;;s9s14;s8;s13s16s17;;;;s19;s20;s22;s24;;s23;s26;s25;;s14s17s26;s27s28;d13;;;s10s15;s11s15;s13;s12s30;s21s30;s29s32d34d35;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;s38;/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;-4.7045,7.5347,0;3.092,6.0466,0;7.0736,5.7178,0;-3.8377,7.036,0;2.2267,5.5452,0;-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;5.0736,5.7199,0;.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;6.0736,5.7189,0;-.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;-4.9539,7.1013,0;-4.4552,7.968,0;-5.1379,7.784,0;2.8413,6.4792,0;3.3427,5.6139,0;3.5246,6.2972,0;7.073,5.2178,0;7.0741,6.2178,0;7.5736,5.7173,0;-3.5884,7.4694,0;-4.0871,6.6026,0;2.4774,5.1126,0;1.9761,5.9779,0;-2.7216,6.9707,0;-3.2203,6.1039,0;-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;5.073,5.2199,0;5.0741,6.2199,0;3.5091,-1.4229,0;
Duplicates	CHEMBL111712_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111712_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111712_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111712_p0.sdf