CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190576 (2532810)

Formula C₂₇H₃₁NO₇

MW 481.54

InChIKey UOOZIMGXFJMOFN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 4.1437

PSA 83.53

MR 134.567

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.04949

PM7_Total_Energy_ev -5986.51421

PM7_Electronic_Energy_ev -57097.27072

PM7_Dipole_Debye 3.49746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.522

PM7_LUMO_Energy_ev -0.438

PM7_COSMO_Area_square_ang 480.97

PM7_COSMO_Volue_cubic_ang 596.88

PM7_Electron_Affinity_ev 0.438

PM7_Ionization_Energy_ev 8.522

PM7_Energy_Gap_ev 8.084

PM7_Global_Hardness_ev 4.042

PM7_Global_Softness_ev 0.24740227610094012

PM7_Chemical_Potential_ev -4.48

PM7_Electronigativity_ev 4.48

PM7_Back_Donation_Energy_ev -1.0105

PM7_Electrophilicity_ev 2.4827313211281545

OPENEYE_Name diethyl 4-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]-4~{H}-pyridine-3,5-dicarboxylate

SMILES c1ccc(cc1)C2C(=CN(C=C2C(=O)OCC)Cc3cc(c(c(c3)OC)OC)OC)C(=O)OCC

Canonical_SMILES CCOC(=O)C1=CN(Cc2cc(OC)c(c(c2)OC)OC)C=C([C@H]1c1ccccc1)C(=O)OCC

InChI 1/C27H31NO7/c1-6-34-26(29)20-16-28(15-18-13-22(31-3)25(33-5)23(14-18)32-4)17-21(27(30)35-7-2)24(20)19-11-9-8-10-12-19/h8-14,16-17,24H,6-7,15H2,1-5H3

InChI_3D 1S/C27H31NO7/c1-6-34-26(29)20-16-28(15-18-13-22(31-3)25(33-5)23(14-18)32-4)17-21(27(30)35-7-2)24(20)19-11-9-8-10-12-19/h8-14,16-17,24H,6-7,15H2,1-5H3

AuxInfo 1/0/N:20,21,22,23,24,26,27,1,2,3,4,5,6,7,25,13,14,9,8,15,16,10,11,19,12,17,18,28,29,30,31,32,33,34,35/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)(16,17)(20,21)(22,23)(26,27)(29,30)(31,32)(34,35)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d7;d10s11;;;d13;d14;s15;s16;s8s15s16;;;;;;s9;s20;s21;s13s14s25;d17;d18;s10s22;s11s23;s12s24;s17s26;s18s27;s1;s2;s3;s4;s5;s6;s7;s13;s14;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;-.8675,4.5079,0;.8675,4.5079,0;1.1236,-1.3417,0;0,4.0104,0;-.8675,5.5131,0;.8675,5.5131,0;0,6.0208,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;1.7328,-.0038,0;;-3.4619,-2.0063,0;4.3301,-.5075,0;-2.5995,5.508,0;2.5995,5.508,0;-.866,7.5208,0;0,3.0104,0;-2.5966,-1.505,0;3.4648,-.0063,0;0,2.0104,0;-2.5995,.495,0;1.7313,-1.0038,0;-1.735,6.0105,0;1.735,6.0105,0;0,7.0208,0;-1.7313,-1.0038,0;2.5995,.495,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.321,-.3833,0;-3.7126,-1.5736,0;-3.2113,-2.4389,0;-3.8946,-2.2569,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;-2.3483,5.0757,0;-2.8508,5.9403,0;-3.0318,5.2567,0;2.3483,5.0757,0;2.8508,5.9403,0;3.0318,5.2567,0;-1.116,7.0878,0;-1.299,7.7708,0;-.616,7.9538,0;.5,3.0104,0;-.5,3.0104,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;3.2142,-.4389,0;3.7155,.4264,0;

Duplicates CHEMBL5190576

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190576.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190576.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190576.sdf

Formula	C₂₇H₃₁NO₇
MW	481.54
InChIKey	UOOZIMGXFJMOFN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	4.1437
PSA	83.53
MR	134.567
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.04949
PM7_Total_Energy_ev	-5986.51421
PM7_Electronic_Energy_ev	-57097.27072
PM7_Dipole_Debye	3.49746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.522
PM7_LUMO_Energy_ev	-0.438
PM7_COSMO_Area_square_ang	480.97
PM7_COSMO_Volue_cubic_ang	596.88
PM7_Electron_Affinity_ev	0.438
PM7_Ionization_Energy_ev	8.522
PM7_Energy_Gap_ev	8.084
PM7_Global_Hardness_ev	4.042
PM7_Global_Softness_ev	0.24740227610094012
PM7_Chemical_Potential_ev	-4.48
PM7_Electronigativity_ev	4.48
PM7_Back_Donation_Energy_ev	-1.0105
PM7_Electrophilicity_ev	2.4827313211281545
OPENEYE_Name	diethyl 4-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]-4~{H}-pyridine-3,5-dicarboxylate
SMILES	c1ccc(cc1)C2C(=CN(C=C2C(=O)OCC)Cc3cc(c(c(c3)OC)OC)OC)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1=CN(Cc2cc(OC)c(c(c2)OC)OC)C=C([C@H]1c1ccccc1)C(=O)OCC
InChI	1/C27H31NO7/c1-6-34-26(29)20-16-28(15-18-13-22(31-3)25(33-5)23(14-18)32-4)17-21(27(30)35-7-2)24(20)19-11-9-8-10-12-19/h8-14,16-17,24H,6-7,15H2,1-5H3
InChI_3D	1S/C27H31NO7/c1-6-34-26(29)20-16-28(15-18-13-22(31-3)25(33-5)23(14-18)32-4)17-21(27(30)35-7-2)24(20)19-11-9-8-10-12-19/h8-14,16-17,24H,6-7,15H2,1-5H3
AuxInfo	1/0/N:20,21,22,23,24,26,27,1,2,3,4,5,6,7,25,13,14,9,8,15,16,10,11,19,12,17,18,28,29,30,31,32,33,34,35/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)(16,17)(20,21)(22,23)(26,27)(29,30)(31,32)(34,35)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d7;d10s11;;;d13;d14;s15;s16;s8s15s16;;;;;;s9;s20;s21;s13s14s25;d17;d18;s10s22;s11s23;s12s24;s17s26;s18s27;s1;s2;s3;s4;s5;s6;s7;s13;s14;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;-.8675,4.5079,0;.8675,4.5079,0;1.1236,-1.3417,0;0,4.0104,0;-.8675,5.5131,0;.8675,5.5131,0;0,6.0208,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;1.7328,-.0038,0;;-3.4619,-2.0063,0;4.3301,-.5075,0;-2.5995,5.508,0;2.5995,5.508,0;-.866,7.5208,0;0,3.0104,0;-2.5966,-1.505,0;3.4648,-.0063,0;0,2.0104,0;-2.5995,.495,0;1.7313,-1.0038,0;-1.735,6.0105,0;1.735,6.0105,0;0,7.0208,0;-1.7313,-1.0038,0;2.5995,.495,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.321,-.3833,0;-3.7126,-1.5736,0;-3.2113,-2.4389,0;-3.8946,-2.2569,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;-2.3483,5.0757,0;-2.8508,5.9403,0;-3.0318,5.2567,0;2.3483,5.0757,0;2.8508,5.9403,0;3.0318,5.2567,0;-1.116,7.0878,0;-1.299,7.7708,0;-.616,7.9538,0;.5,3.0104,0;-.5,3.0104,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;3.2142,-.4389,0;3.7155,.4264,0;
Duplicates	CHEMBL5190576
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190576.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190576.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190576.sdf