CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108664_s0 (9283)

Formula C₃₁H₄₁NO₇

MW 539.67

InChIKey YNLPQCOKENYLNF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 82

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.97

logP 5.2538

PSA 91.37

MR 153.598

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.25631

PM7_Total_Energy_ev -6613.99862

PM7_Electronic_Energy_ev -70020.12423

PM7_Dipole_Debye 6.64318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.561

PM7_LUMO_Energy_ev -0.172

PM7_COSMO_Area_square_ang 521.22

PM7_COSMO_Volue_cubic_ang 682.29

PM7_Electron_Affinity_ev 0.172

PM7_Ionization_Energy_ev 8.561

PM7_Energy_Gap_ev 8.389

PM7_Global_Hardness_ev 4.1945

PM7_Global_Softness_ev 0.23840743831207534

PM7_Chemical_Potential_ev -4.3665

PM7_Electronigativity_ev 4.3665

PM7_Back_Donation_Energy_ev -1.048625

PM7_Electrophilicity_ev 2.2727765228275123

OPENEYE_Name [(1~{S})-1-phenyl-3-(3,4,5-trimethoxyphenyl)propyl] (2~{S})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate

SMILES c1ccc(cc1)C(CCc2cc(c(c(c2)OC)OC)OC)OC(=O)C3CCCCN3C(=O)C(=O)C(C)(C)CC

Canonical_SMILES CCC(C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](c1ccccc1)CCc1cc(OC)c(c(c1)OC)OC)(C)C

InChI 1/C31H41NO7/c1-7-31(2,3)28(33)29(34)32-18-12-11-15-23(32)30(35)39-24(22-13-9-8-10-14-22)17-16-21-19-25(36-4)27(38-6)26(20-21)37-5/h8-10,13-14,19-20,23-24H,7,11-12,15-18H2,1-6H3

InChI_3D 1S/C31H41NO7/c1-7-31(2,3)28(33)29(34)32-18-12-11-15-23(32)30(35)39-24(22-13-9-8-10-14-22)17-16-21-19-25(36-4)27(38-6)26(20-21)37-5/h8-10,13-14,19-20,23-24H,7,11-12,15-18H2,1-6H3/t23-,24-/m0/s1

AuxInfo 1/0/N:21,22,23,24,25,26,28,1,2,3,16,17,4,5,18,27,29,19,6,7,9,8,20,30,10,11,12,13,14,15,31,32,33,34,35,36,37,38,39/E:(2,3)(4,5)(9,10)(13,14)(19,20)(25,26)(36,37)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d7;d10s11;;s13;;;s16;s16;s17;s15s18;;;;;;;s9;s21;s27;s8s29;s13s22s23s28;s14s19s20;d13;d14;d15;s10s24;s11s25;s12s26;s15s30;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:4.0093,4.8799,0;3.0679,4.5425,0;4.776,4.2378,0;2.8914,3.5529,0;4.5995,3.2483,0;2.0126,-1.3745,0;3.7206,-1.6792,0;3.6563,2.9008,0;2.954,-1.0371,0;1.8361,-2.3641,0;3.5441,-2.6688,0;2.601,-3.0163,0;-.866,4.2604,0;0,3.7604,0;1.852,1.3271,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,7.2604,0;-1.866,5.2604,0;.134,5.2604,0;.1319,-2.055,0;5.2502,-2.9678,0;1.485,-4.3409,0;3.1296,-.0526,0;-.866,6.2604,0;3.3051,.9318,0;3.4807,1.9163,0;-.866,5.2604,0;0,2.0104,0;-1.7321,3.7604,0;.866,4.2604,0;2.1921,.3868,0;.8947,-2.7015,0;4.3108,-3.3108,0;2.4254,-4.0007,0;2.4963,2.0919,0;4.0971,5.3722,0;2.686,4.8652,0;5.2459,4.4086,0;2.4207,3.3842,0;4.9828,2.9272,0;1.6307,-1.0518,0;4.1906,-1.5084,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-1.366,7.2604,0;-.366,7.2604,0;-.866,7.7604,0;-1.866,4.7604,0;-1.866,5.7604,0;-2.366,5.2604,0;.134,5.7604,0;.134,4.7604,0;.634,5.2604,0;-.1914,-2.4364,0;-.2496,-1.7317,0;.4551,-1.6735,0;5.4216,-3.4375,0;5.0787,-2.4982,0;5.7198,-2.7964,0;1.3149,-3.8707,0;1.6551,-4.8111,0;1.0148,-4.511,0;3.6218,-.1404,0;2.6373,.0352,0;-.366,6.2604,0;-1.366,6.2604,0;3.7974,.8441,0;2.8129,1.0196,0;3.973,1.8285,0;

Duplicates CHEMBL108664_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108664_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108664_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108664_s0.sdf

Formula	C₃₁H₄₁NO₇
MW	539.67
InChIKey	YNLPQCOKENYLNF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	82
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.97
logP	5.2538
PSA	91.37
MR	153.598
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.25631
PM7_Total_Energy_ev	-6613.99862
PM7_Electronic_Energy_ev	-70020.12423
PM7_Dipole_Debye	6.64318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.561
PM7_LUMO_Energy_ev	-0.172
PM7_COSMO_Area_square_ang	521.22
PM7_COSMO_Volue_cubic_ang	682.29
PM7_Electron_Affinity_ev	0.172
PM7_Ionization_Energy_ev	8.561
PM7_Energy_Gap_ev	8.389
PM7_Global_Hardness_ev	4.1945
PM7_Global_Softness_ev	0.23840743831207534
PM7_Chemical_Potential_ev	-4.3665
PM7_Electronigativity_ev	4.3665
PM7_Back_Donation_Energy_ev	-1.048625
PM7_Electrophilicity_ev	2.2727765228275123
OPENEYE_Name	[(1~{S})-1-phenyl-3-(3,4,5-trimethoxyphenyl)propyl] (2~{S})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate
SMILES	c1ccc(cc1)C(CCc2cc(c(c(c2)OC)OC)OC)OC(=O)C3CCCCN3C(=O)C(=O)C(C)(C)CC
Canonical_SMILES	CCC(C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](c1ccccc1)CCc1cc(OC)c(c(c1)OC)OC)(C)C
InChI	1/C31H41NO7/c1-7-31(2,3)28(33)29(34)32-18-12-11-15-23(32)30(35)39-24(22-13-9-8-10-14-22)17-16-21-19-25(36-4)27(38-6)26(20-21)37-5/h8-10,13-14,19-20,23-24H,7,11-12,15-18H2,1-6H3
InChI_3D	1S/C31H41NO7/c1-7-31(2,3)28(33)29(34)32-18-12-11-15-23(32)30(35)39-24(22-13-9-8-10-14-22)17-16-21-19-25(36-4)27(38-6)26(20-21)37-5/h8-10,13-14,19-20,23-24H,7,11-12,15-18H2,1-6H3/t23-,24-/m0/s1
AuxInfo	1/0/N:21,22,23,24,25,26,28,1,2,3,16,17,4,5,18,27,29,19,6,7,9,8,20,30,10,11,12,13,14,15,31,32,33,34,35,36,37,38,39/E:(2,3)(4,5)(9,10)(13,14)(19,20)(25,26)(36,37)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d7;d10s11;;s13;;;s16;s16;s17;s15s18;;;;;;;s9;s21;s27;s8s29;s13s22s23s28;s14s19s20;d13;d14;d15;s10s24;s11s25;s12s26;s15s30;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:4.0093,4.8799,0;3.0679,4.5425,0;4.776,4.2378,0;2.8914,3.5529,0;4.5995,3.2483,0;2.0126,-1.3745,0;3.7206,-1.6792,0;3.6563,2.9008,0;2.954,-1.0371,0;1.8361,-2.3641,0;3.5441,-2.6688,0;2.601,-3.0163,0;-.866,4.2604,0;0,3.7604,0;1.852,1.3271,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,7.2604,0;-1.866,5.2604,0;.134,5.2604,0;.1319,-2.055,0;5.2502,-2.9678,0;1.485,-4.3409,0;3.1296,-.0526,0;-.866,6.2604,0;3.3051,.9318,0;3.4807,1.9163,0;-.866,5.2604,0;0,2.0104,0;-1.7321,3.7604,0;.866,4.2604,0;2.1921,.3868,0;.8947,-2.7015,0;4.3108,-3.3108,0;2.4254,-4.0007,0;2.4963,2.0919,0;4.0971,5.3722,0;2.686,4.8652,0;5.2459,4.4086,0;2.4207,3.3842,0;4.9828,2.9272,0;1.6307,-1.0518,0;4.1906,-1.5084,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-1.366,7.2604,0;-.366,7.2604,0;-.866,7.7604,0;-1.866,4.7604,0;-1.866,5.7604,0;-2.366,5.2604,0;.134,5.7604,0;.134,4.7604,0;.634,5.2604,0;-.1914,-2.4364,0;-.2496,-1.7317,0;.4551,-1.6735,0;5.4216,-3.4375,0;5.0787,-2.4982,0;5.7198,-2.7964,0;1.3149,-3.8707,0;1.6551,-4.8111,0;1.0148,-4.511,0;3.6218,-.1404,0;2.6373,.0352,0;-.366,6.2604,0;-1.366,6.2604,0;3.7974,.8441,0;2.8129,1.0196,0;3.973,1.8285,0;
Duplicates	CHEMBL108664_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108664_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108664_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108664_s0.sdf