CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100071_s0_t1 (74)

Formula C₁₉H₂₃NO₄

MW 329.4

InChIKey FISZDOBKAMLSLK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 2.5774

PSA 64.96

MR 96.085

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.64647

PM7_Total_Energy_ev -4011.6488

PM7_Electronic_Energy_ev -32266.34117

PM7_Dipole_Debye 2.16282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.276

PM7_LUMO_Energy_ev -1.033

PM7_COSMO_Area_square_ang 338.28

PM7_COSMO_Volue_cubic_ang 409.17

PM7_Electron_Affinity_ev 1.033

PM7_Ionization_Energy_ev 9.276

PM7_Energy_Gap_ev 8.243

PM7_Global_Hardness_ev 4.1215

PM7_Global_Softness_ev 0.24263011039670024

PM7_Chemical_Potential_ev -5.1545

PM7_Electronigativity_ev 5.1545

PM7_Back_Donation_Energy_ev -1.030375

PM7_Electrophilicity_ev 3.2232039609365524

OPENEYE_Name diethyl (3~{S},4~{S})-4,6-dimethyl-2-phenyl-3,4-dihydropyridine-3,5-dicarboxylate

SMILES c1ccc(cc1)C2=NC(=C(C(C2C(=O)OCC)C)C(=O)OCC)C

Canonical_SMILES CCOC(=O)[C@@H]1C(=NC(=C([C@H]1C)C(=O)OCC)C)c1ccccc1

InChI 1/C19H23NO4/c1-5-23-18(21)15-12(3)16(19(22)24-6-2)17(20-13(15)4)14-10-8-7-9-11-14/h7-12,16H,5-6H2,1-4H3

InChI_3D 1S/C19H23NO4/c1-5-23-18(21)15-12(3)16(19(22)24-6-2)17(20-13(15)4)14-10-8-7-9-11-14/h7-12,16H,5-6H2,1-4H3/t12-,16+/m1/s1

AuxInfo 1/0/N:17,16,15,14,19,18,1,2,3,4,5,13,10,6,9,8,7,12,11,20,22,21,24,23/E:(8,9)(10,11)/rA:47cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;;d9;s8;s9;s8s9;s10;s13;;;s16;s17;d7s10;d11;d12;s11s18;s12s19;s1;s2;s3;s4;s5;s8;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:4.1296,3.3733,0;4.1296,2.3733,0;3.2665,3.8784,0;3.2576,1.8732,0;2.3945,3.3783,0;2.3856,2.3732,0;.8675,1.5027,0;.8675,.4975,0;-.8675,.4975,0;-.8675,1.5027,0;1.8525,.6702,0;-1.7328,-.0038,0;;-1.735,2.0001,0;-.642,-.7667,0;1.8087,-1.9752,0;-4.3301,-.5075,0;2.1516,-1.0358,0;-3.4648,-.0063,0;0,2.0104,0;2.1954,1.6096,0;-1.7313,-1.0038,0;2.4945,-.0965,0;-2.5995,.495,0;4.5634,3.622,0;4.5622,2.1226,0;3.2687,4.3784,0;3.2576,1.3732,0;1.963,3.6309,0;1.0376,.0273,0;.321,-.3833,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.2587,-1.0877,0;-.9631,-1.15,0;-1.0254,-.4456,0;1.339,-1.8037,0;2.2783,-2.1467,0;1.6372,-2.4449,0;-4.5808,-.0749,0;-4.0795,-.9402,0;-4.7628,-.7582,0;1.6819,-.8644,0;2.6213,-1.2073,0;-3.2142,-.4389,0;-3.7155,.4264,0;

Duplicates CHEMBL100071_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100071_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100071_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100071_s0_t1.sdf

Formula	C₁₉H₂₃NO₄
MW	329.4
InChIKey	FISZDOBKAMLSLK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	2.5774
PSA	64.96
MR	96.085
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.64647
PM7_Total_Energy_ev	-4011.6488
PM7_Electronic_Energy_ev	-32266.34117
PM7_Dipole_Debye	2.16282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.276
PM7_LUMO_Energy_ev	-1.033
PM7_COSMO_Area_square_ang	338.28
PM7_COSMO_Volue_cubic_ang	409.17
PM7_Electron_Affinity_ev	1.033
PM7_Ionization_Energy_ev	9.276
PM7_Energy_Gap_ev	8.243
PM7_Global_Hardness_ev	4.1215
PM7_Global_Softness_ev	0.24263011039670024
PM7_Chemical_Potential_ev	-5.1545
PM7_Electronigativity_ev	5.1545
PM7_Back_Donation_Energy_ev	-1.030375
PM7_Electrophilicity_ev	3.2232039609365524
OPENEYE_Name	diethyl (3~{S},4~{S})-4,6-dimethyl-2-phenyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1ccc(cc1)C2=NC(=C(C(C2C(=O)OCC)C)C(=O)OCC)C
Canonical_SMILES	CCOC(=O)[C@@H]1C(=NC(=C([C@H]1C)C(=O)OCC)C)c1ccccc1
InChI	1/C19H23NO4/c1-5-23-18(21)15-12(3)16(19(22)24-6-2)17(20-13(15)4)14-10-8-7-9-11-14/h7-12,16H,5-6H2,1-4H3
InChI_3D	1S/C19H23NO4/c1-5-23-18(21)15-12(3)16(19(22)24-6-2)17(20-13(15)4)14-10-8-7-9-11-14/h7-12,16H,5-6H2,1-4H3/t12-,16+/m1/s1
AuxInfo	1/0/N:17,16,15,14,19,18,1,2,3,4,5,13,10,6,9,8,7,12,11,20,22,21,24,23/E:(8,9)(10,11)/rA:47cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;;d9;s8;s9;s8s9;s10;s13;;;s16;s17;d7s10;d11;d12;s11s18;s12s19;s1;s2;s3;s4;s5;s8;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:4.1296,3.3733,0;4.1296,2.3733,0;3.2665,3.8784,0;3.2576,1.8732,0;2.3945,3.3783,0;2.3856,2.3732,0;.8675,1.5027,0;.8675,.4975,0;-.8675,.4975,0;-.8675,1.5027,0;1.8525,.6702,0;-1.7328,-.0038,0;;-1.735,2.0001,0;-.642,-.7667,0;1.8087,-1.9752,0;-4.3301,-.5075,0;2.1516,-1.0358,0;-3.4648,-.0063,0;0,2.0104,0;2.1954,1.6096,0;-1.7313,-1.0038,0;2.4945,-.0965,0;-2.5995,.495,0;4.5634,3.622,0;4.5622,2.1226,0;3.2687,4.3784,0;3.2576,1.3732,0;1.963,3.6309,0;1.0376,.0273,0;.321,-.3833,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.2587,-1.0877,0;-.9631,-1.15,0;-1.0254,-.4456,0;1.339,-1.8037,0;2.2783,-2.1467,0;1.6372,-2.4449,0;-4.5808,-.0749,0;-4.0795,-.9402,0;-4.7628,-.7582,0;1.6819,-.8644,0;2.6213,-1.2073,0;-3.2142,-.4389,0;-3.7155,.4264,0;
Duplicates	CHEMBL100071_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100071_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100071_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100071_s0_t1.sdf