CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111263 (12250)

Formula C₂₁H₂₅NO₆

MW 387.43

InChIKey QVXHFJVKEJGRQA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 3.7018

PSA 83.95

MR 103.562

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.2761

PM7_Total_Energy_ev -4874.13895

PM7_Electronic_Energy_ev -42257.84846

PM7_Dipole_Debye 5.76757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.564

PM7_LUMO_Energy_ev -0.856

PM7_COSMO_Area_square_ang 390.97

PM7_COSMO_Volue_cubic_ang 479

PM7_Electron_Affinity_ev 0.856

PM7_Ionization_Energy_ev 9.564

PM7_Energy_Gap_ev 8.708

PM7_Global_Hardness_ev 4.354

PM7_Global_Softness_ev 0.2296738631143776

PM7_Chemical_Potential_ev -5.21

PM7_Electronigativity_ev 5.21

PM7_Back_Donation_Energy_ev -1.0885

PM7_Electrophilicity_ev 3.1171451538814883

OPENEYE_Name diethyl 4-(dimethoxymethyl)-2-methyl-6-phenyl-pyridine-3,5-dicarboxylate

SMILES c1ccc(cc1)c2c(c(c(c(n2)C)C(=O)OCC)C(OC)OC)C(=O)OCC

Canonical_SMILES CCOC(=O)c1c(nc(c(c1C(OC)OC)C(=O)OCC)C)c1ccccc1

InChI 1/C21H25NO6/c1-6-27-19(23)15-13(3)22-18(14-11-9-8-10-12-14)17(20(24)28-7-2)16(15)21(25-4)26-5/h8-12,21H,6-7H2,1-5H3

InChI_3D 1S/C21H25NO6/c1-6-27-19(23)15-13(3)22-18(14-11-9-8-10-12-14)17(20(24)28-7-2)16(15)21(25-4)26-5/h8-12,21H,6-7H2,1-5H3

AuxInfo 1/0/N:16,15,14,17,18,20,19,1,2,3,4,5,11,6,8,9,7,10,13,12,21,22,24,23,27,28,26,25/E:(4,5)(9,10)(11,12)(25,26)/rA:53nCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;s6s7;d8;s7;s8;s11;;;;;s15;s16;s9;d10s11;d12;d13;s12s19;s13s20;s17s21;s18s21;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;/rC:-4.1296,3.3733,0;-3.2665,3.8784,0;-4.1296,2.3733,0;-2.3945,3.3783,0;-3.2576,1.8732,0;-2.3856,2.3732,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;2.3856,2.3732,0;-4.3301,-.5075,0;4.3301,-.5075,0;-2,-1.75,0;0,-3.75,0;-3.4648,-.0063,0;3.4648,-.0063,0;0,-1.75,0;0,2.0104,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;-2.5995,.495,0;2.5995,.495,0;-1,-1.75,0;0,-2.75,0;-4.5634,3.622,0;-3.2687,4.3784,0;-4.5622,2.1226,0;-1.963,3.6309,0;-3.2576,1.3732,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-4.5808,-.0749,0;-4.0795,-.9402,0;-4.7628,-.7582,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;-2,-1.25,0;-2,-2.25,0;-2.5,-1.75,0;.5,-3.75,0;-.5,-3.75,0;0,-4.25,0;-3.2142,-.4389,0;-3.7155,.4264,0;3.2142,-.4389,0;3.7155,.4264,0;.5,-1.75,0;

Duplicates CHEMBL111263

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111263.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111263.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111263.sdf

Formula	C₂₁H₂₅NO₆
MW	387.43
InChIKey	QVXHFJVKEJGRQA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	3.7018
PSA	83.95
MR	103.562
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.2761
PM7_Total_Energy_ev	-4874.13895
PM7_Electronic_Energy_ev	-42257.84846
PM7_Dipole_Debye	5.76757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.564
PM7_LUMO_Energy_ev	-0.856
PM7_COSMO_Area_square_ang	390.97
PM7_COSMO_Volue_cubic_ang	479
PM7_Electron_Affinity_ev	0.856
PM7_Ionization_Energy_ev	9.564
PM7_Energy_Gap_ev	8.708
PM7_Global_Hardness_ev	4.354
PM7_Global_Softness_ev	0.2296738631143776
PM7_Chemical_Potential_ev	-5.21
PM7_Electronigativity_ev	5.21
PM7_Back_Donation_Energy_ev	-1.0885
PM7_Electrophilicity_ev	3.1171451538814883
OPENEYE_Name	diethyl 4-(dimethoxymethyl)-2-methyl-6-phenyl-pyridine-3,5-dicarboxylate
SMILES	c1ccc(cc1)c2c(c(c(c(n2)C)C(=O)OCC)C(OC)OC)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1c(nc(c(c1C(OC)OC)C(=O)OCC)C)c1ccccc1
InChI	1/C21H25NO6/c1-6-27-19(23)15-13(3)22-18(14-11-9-8-10-12-14)17(20(24)28-7-2)16(15)21(25-4)26-5/h8-12,21H,6-7H2,1-5H3
InChI_3D	1S/C21H25NO6/c1-6-27-19(23)15-13(3)22-18(14-11-9-8-10-12-14)17(20(24)28-7-2)16(15)21(25-4)26-5/h8-12,21H,6-7H2,1-5H3
AuxInfo	1/0/N:16,15,14,17,18,20,19,1,2,3,4,5,11,6,8,9,7,10,13,12,21,22,24,23,27,28,26,25/E:(4,5)(9,10)(11,12)(25,26)/rA:53nCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;s6s7;d8;s7;s8;s11;;;;;s15;s16;s9;d10s11;d12;d13;s12s19;s13s20;s17s21;s18s21;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;/rC:-4.1296,3.3733,0;-3.2665,3.8784,0;-4.1296,2.3733,0;-2.3945,3.3783,0;-3.2576,1.8732,0;-2.3856,2.3732,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;2.3856,2.3732,0;-4.3301,-.5075,0;4.3301,-.5075,0;-2,-1.75,0;0,-3.75,0;-3.4648,-.0063,0;3.4648,-.0063,0;0,-1.75,0;0,2.0104,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;-2.5995,.495,0;2.5995,.495,0;-1,-1.75,0;0,-2.75,0;-4.5634,3.622,0;-3.2687,4.3784,0;-4.5622,2.1226,0;-1.963,3.6309,0;-3.2576,1.3732,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-4.5808,-.0749,0;-4.0795,-.9402,0;-4.7628,-.7582,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;-2,-1.25,0;-2,-2.25,0;-2.5,-1.75,0;.5,-3.75,0;-.5,-3.75,0;0,-4.25,0;-3.2142,-.4389,0;-3.7155,.4264,0;3.2142,-.4389,0;3.7155,.4264,0;.5,-1.75,0;
Duplicates	CHEMBL111263
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111263.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111263.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111263.sdf