CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111010_p0 (11933)

Formula C₃₀H₄₀N₂O₈S

MW 588.71

InChIKey VLMSIJGBYXQALB-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.42

logP 5.2785

PSA 123.22

MR 158.455

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.78677

PM7_Total_Energy_ev -7135.38953

PM7_Electronic_Energy_ev -73935.62753

PM7_Dipole_Debye 6.50194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.756

PM7_LUMO_Energy_ev -0.037

PM7_COSMO_Area_square_ang 566.59

PM7_COSMO_Volue_cubic_ang 698.98

PM7_Electron_Affinity_ev 0.037

PM7_Ionization_Energy_ev 8.756

PM7_Energy_Gap_ev 8.719

PM7_Global_Hardness_ev 4.3595

PM7_Global_Softness_ev 0.22938410368161485

PM7_Chemical_Potential_ev -4.3965

PM7_Electronigativity_ev 4.3965

PM7_Back_Donation_Energy_ev -1.089875

PM7_Electrophilicity_ev 2.21690701341897

OPENEYE_Name (1~{R},2~{R},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid

SMILES c1cc2c(cc1C3CN(C(C3C(=O)O)c4ccc5c(c4)OCCO5)CCN(CCC)S(=O)(=O)CCCCC)OCO2

Canonical_SMILES CCCCCS(=O)(=O)N(CCN1C[C@@H]([C@H]([C@@H]1c1ccc2c(c1)OCCO2)C(=O)O)c1ccc2c(c1)OCO2)CCC

InChI 1/C30H40N2O8S/c1-3-5-6-16-41(35,36)32(11-4-2)13-12-31-19-23(21-7-9-25-27(17-21)40-20-39-25)28(30(33)34)29(31)22-8-10-24-26(18-22)38-15-14-37-24/h7-10,17-18,23,28-29H,3-6,11-16,19-20H2,1-2H3,(H,33,34)/f/h33H

InChI_3D 1S/C30H40N2O8S/c1-3-5-6-16-41(35,36)32(11-4-2)13-12-31-19-23(21-7-9-25-27(17-21)40-20-39-25)28(30(33)34)29(31)22-8-10-24-26(18-22)38-15-14-37-24/h7-10,17-18,23,28-29H,3-6,11-16,19-20H2,1-2H3,(H,33,34)/t23-,28-,29+/m1/s1

AuxInfo 1/1/N:21,22,23,24,25,26,1,2,3,4,28,27,29,15,16,30,5,6,14,17,7,8,18,9,10,11,12,20,19,13,31,32,33,40,34,35,36,37,38,39,41/E:(33,34)(35,36)/F:21,22,23,24,25,26,1,2,3,4,28,27,29,15,16,30,5,6,14,17,7,8,18,9,10,11,12,20,19,13,31,32,40,33,34,35,36,37,38,39,41/E:(35,36)/CRV:41.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s4;s3;s6d9;s5d10;;;;s15;;s7s14;s8;s13s18s19;;;s21;s22;s23;s25;;s24;s27;s26;s14s19s27;s28s29;d13;;;s9s15;s11s16;s10s17;s12s17;s13;s30s32d34d35;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s40;/rC:-2.3851,.3868,0;1.3135,2.6895,0;-3.3701,.1838,0;1.8134,3.562,0;-2.0246,-1.3116,0;2.8147,1.8176,0;-1.7124,-.3609,0;1.8142,1.8173,0;2.8189,3.5537,0;-3.6756,-.7743,0;3.3207,2.6821,0;-3.002,-1.523,0;2.7127,-.3666,0;-.3065,.9518,0;4.3249,4.4207,0;4.8267,3.5491,0;-4.4909,-2.1853,0;;1.3133,.9518,0;1.0015,0,0;-4.7045,7.5347,0;3.092,6.0466,0;-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;.5008,1.5426,0;.4962,4.5426,0;3.383,.3755,0;.1281,5.9081,0;-.8692,4.1745,0;3.3172,4.4239,0;4.3208,2.6809,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.0202,-1.3182,0;-.3706,5.0413,0;-2.2291,.8619,0;.8135,2.6893,0;-3.7046,.5555,0;1.5645,3.9956,0;-1.69,-1.6831,0;3.0635,1.3839,0;-.7634,.7487,0;-.5571,1.3845,0;4.2393,4.9133,0;4.7951,4.5908,0;5.2104,3.8697,0;5.2087,3.2265,0;-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;-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;3.5091,-1.4229,0;

Duplicates CHEMBL111010_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111010_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111010_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111010_p0.sdf

Formula	C₃₀H₄₀N₂O₈S
MW	588.71
InChIKey	VLMSIJGBYXQALB-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.42
logP	5.2785
PSA	123.22
MR	158.455
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.78677
PM7_Total_Energy_ev	-7135.38953
PM7_Electronic_Energy_ev	-73935.62753
PM7_Dipole_Debye	6.50194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.756
PM7_LUMO_Energy_ev	-0.037
PM7_COSMO_Area_square_ang	566.59
PM7_COSMO_Volue_cubic_ang	698.98
PM7_Electron_Affinity_ev	0.037
PM7_Ionization_Energy_ev	8.756
PM7_Energy_Gap_ev	8.719
PM7_Global_Hardness_ev	4.3595
PM7_Global_Softness_ev	0.22938410368161485
PM7_Chemical_Potential_ev	-4.3965
PM7_Electronigativity_ev	4.3965
PM7_Back_Donation_Energy_ev	-1.089875
PM7_Electrophilicity_ev	2.21690701341897
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
SMILES	c1cc2c(cc1C3CN(C(C3C(=O)O)c4ccc5c(c4)OCCO5)CCN(CCC)S(=O)(=O)CCCCC)OCO2
Canonical_SMILES	CCCCCS(=O)(=O)N(CCN1C[C@@H]([C@H]([C@@H]1c1ccc2c(c1)OCCO2)C(=O)O)c1ccc2c(c1)OCO2)CCC
InChI	1/C30H40N2O8S/c1-3-5-6-16-41(35,36)32(11-4-2)13-12-31-19-23(21-7-9-25-27(17-21)40-20-39-25)28(30(33)34)29(31)22-8-10-24-26(18-22)38-15-14-37-24/h7-10,17-18,23,28-29H,3-6,11-16,19-20H2,1-2H3,(H,33,34)/f/h33H
InChI_3D	1S/C30H40N2O8S/c1-3-5-6-16-41(35,36)32(11-4-2)13-12-31-19-23(21-7-9-25-27(17-21)40-20-39-25)28(30(33)34)29(31)22-8-10-24-26(18-22)38-15-14-37-24/h7-10,17-18,23,28-29H,3-6,11-16,19-20H2,1-2H3,(H,33,34)/t23-,28-,29+/m1/s1
AuxInfo	1/1/N:21,22,23,24,25,26,1,2,3,4,28,27,29,15,16,30,5,6,14,17,7,8,18,9,10,11,12,20,19,13,31,32,33,40,34,35,36,37,38,39,41/E:(33,34)(35,36)/F:21,22,23,24,25,26,1,2,3,4,28,27,29,15,16,30,5,6,14,17,7,8,18,9,10,11,12,20,19,13,31,32,40,33,34,35,36,37,38,39,41/E:(35,36)/CRV:41.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s4;s3;s6d9;s5d10;;;;s15;;s7s14;s8;s13s18s19;;;s21;s22;s23;s25;;s24;s27;s26;s14s19s27;s28s29;d13;;;s9s15;s11s16;s10s17;s12s17;s13;s30s32d34d35;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s40;/rC:-2.3851,.3868,0;1.3135,2.6895,0;-3.3701,.1838,0;1.8134,3.562,0;-2.0246,-1.3116,0;2.8147,1.8176,0;-1.7124,-.3609,0;1.8142,1.8173,0;2.8189,3.5537,0;-3.6756,-.7743,0;3.3207,2.6821,0;-3.002,-1.523,0;2.7127,-.3666,0;-.3065,.9518,0;4.3249,4.4207,0;4.8267,3.5491,0;-4.4909,-2.1853,0;;1.3133,.9518,0;1.0015,0,0;-4.7045,7.5347,0;3.092,6.0466,0;-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;.5008,1.5426,0;.4962,4.5426,0;3.383,.3755,0;.1281,5.9081,0;-.8692,4.1745,0;3.3172,4.4239,0;4.3208,2.6809,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.0202,-1.3182,0;-.3706,5.0413,0;-2.2291,.8619,0;.8135,2.6893,0;-3.7046,.5555,0;1.5645,3.9956,0;-1.69,-1.6831,0;3.0635,1.3839,0;-.7634,.7487,0;-.5571,1.3845,0;4.2393,4.9133,0;4.7951,4.5908,0;5.2104,3.8697,0;5.2087,3.2265,0;-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;-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;3.5091,-1.4229,0;
Duplicates	CHEMBL111010_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111010_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111010_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111010_p0.sdf