CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111010_p7 (11934)

Formula C₃₀H₄₀N₂O₈S

MW 588.71

InChIKey VLMSIJGBYXQALB-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 10

HB_Donor 2

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 2.13

logP 5.4927

PSA 124.42

MR 159.417

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.06973

PM7_Total_Energy_ev -7133.7733

PM7_Electronic_Energy_ev -75330.52286

PM7_Dipole_Debye 21.26789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.038

PM7_LUMO_Energy_ev -0.652

PM7_COSMO_Area_square_ang 560.56

PM7_COSMO_Volue_cubic_ang 694.56

PM7_Electron_Affinity_ev 0.652

PM7_Ionization_Energy_ev 8.038

PM7_Energy_Gap_ev 7.386

PM7_Global_Hardness_ev 3.693

PM7_Global_Softness_ev 0.27078256160303277

PM7_Chemical_Potential_ev -4.345

PM7_Electronigativity_ev 4.345

PM7_Back_Donation_Energy_ev -0.92325

PM7_Electrophilicity_ev 2.5560553750338477

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]pyrrolidin-1-ium-3-carboxylate

SMILES c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])c4ccc5c(c4)OCCO5)CCN(CCC)S(=O)(=O)CCCCC)OCO2

Canonical_SMILES CCCCCS(=O)(=O)N(CC[N@H+]1C[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/h31H

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)/p+1/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:m/E:m/CRV:41.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:-2.3851,.3868,0;1.6892,3.3386,0;-3.3701,.1838,0;2.1891,4.2111,0;-2.0246,-1.3116,0;3.1904,2.4668,0;-1.7124,-.3609,0;2.1899,2.4664,0;3.1946,4.2028,0;-3.6756,-.7743,0;3.6964,3.3312,0;-3.002,-1.523,0;2.7127,-.3666,0;-.3065,.9518,0;4.7006,5.0698,0;5.2024,4.1982,0;-4.4909,-2.1853,0;;1.3133,.9518,0;1.0015,0,0;-7.8806,3.0638,0;-1.0936,7.1791,0;-6.9029,3.2738,0;-1.4006,6.2274,0;-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;3.6929,5.0731,0;4.6965,3.33,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.383,.3755,0;-2.9922,4.1139,0;-2.2291,.8619,0;1.1892,3.3384,0;-3.7046,.5555,0;1.9402,4.6447,0;-1.69,-1.6831,0;3.4392,2.0331,0;-.7634,.7487,0;-.5571,1.3845,0;4.615,5.5624,0;5.1707,5.2399,0;5.5861,4.5188,0;5.5844,3.8757,0;-4.9909,-2.1851,0;-4.5433,-2.6825,0;.0518,-.4973,0;1.7697,.7476,0;.9488,-.4972,0;-7.9857,3.5526,0;-7.7756,2.5749,0;-8.3695,2.9587,0;-.6178,7.0256,0;-1.5695,7.3326,0;-.9401,7.655,0;-7.008,3.7626,0;-6.7979,2.7849,0;-.9247,6.0739,0;-1.8764,6.3809,0;-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 CHEMBL111010_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111010_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111010_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111010_p7.sdf

Formula	C₃₀H₄₀N₂O₈S
MW	588.71
InChIKey	VLMSIJGBYXQALB-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	10
HB_Donor	2
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	2.13
logP	5.4927
PSA	124.42
MR	159.417
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.06973
PM7_Total_Energy_ev	-7133.7733
PM7_Electronic_Energy_ev	-75330.52286
PM7_Dipole_Debye	21.26789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.038
PM7_LUMO_Energy_ev	-0.652
PM7_COSMO_Area_square_ang	560.56
PM7_COSMO_Volue_cubic_ang	694.56
PM7_Electron_Affinity_ev	0.652
PM7_Ionization_Energy_ev	8.038
PM7_Energy_Gap_ev	7.386
PM7_Global_Hardness_ev	3.693
PM7_Global_Softness_ev	0.27078256160303277
PM7_Chemical_Potential_ev	-4.345
PM7_Electronigativity_ev	4.345
PM7_Back_Donation_Energy_ev	-0.92325
PM7_Electrophilicity_ev	2.5560553750338477
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]pyrrolidin-1-ium-3-carboxylate
SMILES	c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])c4ccc5c(c4)OCCO5)CCN(CCC)S(=O)(=O)CCCCC)OCO2
Canonical_SMILES	CCCCCS(=O)(=O)N(CC[N@H+]1C[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/h31H
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)/p+1/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:m/E:m/CRV:41.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:-2.3851,.3868,0;1.6892,3.3386,0;-3.3701,.1838,0;2.1891,4.2111,0;-2.0246,-1.3116,0;3.1904,2.4668,0;-1.7124,-.3609,0;2.1899,2.4664,0;3.1946,4.2028,0;-3.6756,-.7743,0;3.6964,3.3312,0;-3.002,-1.523,0;2.7127,-.3666,0;-.3065,.9518,0;4.7006,5.0698,0;5.2024,4.1982,0;-4.4909,-2.1853,0;;1.3133,.9518,0;1.0015,0,0;-7.8806,3.0638,0;-1.0936,7.1791,0;-6.9029,3.2738,0;-1.4006,6.2274,0;-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;3.6929,5.0731,0;4.6965,3.33,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.383,.3755,0;-2.9922,4.1139,0;-2.2291,.8619,0;1.1892,3.3384,0;-3.7046,.5555,0;1.9402,4.6447,0;-1.69,-1.6831,0;3.4392,2.0331,0;-.7634,.7487,0;-.5571,1.3845,0;4.615,5.5624,0;5.1707,5.2399,0;5.5861,4.5188,0;5.5844,3.8757,0;-4.9909,-2.1851,0;-4.5433,-2.6825,0;.0518,-.4973,0;1.7697,.7476,0;.9488,-.4972,0;-7.9857,3.5526,0;-7.7756,2.5749,0;-8.3695,2.9587,0;-.6178,7.0256,0;-1.5695,7.3326,0;-.9401,7.655,0;-7.008,3.7626,0;-6.7979,2.7849,0;-.9247,6.0739,0;-1.8764,6.3809,0;-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	CHEMBL111010_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111010_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111010_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111010_p7.sdf