CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108374_s0_t1 (8947)

Formula C₂₁H₂₇NO₆

MW 389.45

InChIKey WWFZDUYASUQFEY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 2.1764

PSA 83.42

MR 107.869

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.75101

PM7_Total_Energy_ev -4901.12907

PM7_Electronic_Energy_ev -42990.38591

PM7_Dipole_Debye 2.82151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.142

PM7_LUMO_Energy_ev -0.947

PM7_COSMO_Area_square_ang 401.12

PM7_COSMO_Volue_cubic_ang 485.44

PM7_Electron_Affinity_ev 0.947

PM7_Ionization_Energy_ev 9.142

PM7_Energy_Gap_ev 8.195

PM7_Global_Hardness_ev 4.0975

PM7_Global_Softness_ev 0.24405125076266015

PM7_Chemical_Potential_ev -5.0445

PM7_Electronigativity_ev 5.0445

PM7_Back_Donation_Energy_ev -1.024375

PM7_Electrophilicity_ev 3.105183679072605

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

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

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

InChI 1/C21H27NO6/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/h8-12,16-17,21H,6-7H2,1-5H3

InChI_3D 1S/C21H27NO6/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/h8-12,16-17,21H,6-7H2,1-5H3/t16-,17+/m1/s1

AuxInfo 1/0/N:16,15,14,17,18,20,19,1,2,3,4,5,10,6,9,13,8,7,12,11,21,22,24,23,27,28,26,25/E:(4,5)(9,10)(11,12)(25,26)/rA:55cCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;;d9;s8;s9;s8s9;s10;;;;;s15;s16;s13;d7s10;d11;d12;s11s19;s12s20;s17s21;s18s21;s1;s2;s3;s4;s5;s8;s13;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;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;1.8087,-1.9752,0;-4.3301,-.5075,0;-.8913,-2.0508,0;2.1754,.5174,0;2.1516,-1.0358,0;-3.4648,-.0063,0;.642,-.7667,0;0,2.0104,0;2.1954,1.6096,0;-1.7313,-1.0038,0;2.4945,-.0965,0;-2.5995,.495,0;-.1246,-1.4087,0;1.4087,-.1246,0;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;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;-.5703,-2.4341,0;-1.2123,-1.6674,0;-1.2746,-2.3718,0;2.4964,.1341,0;1.8544,.9008,0;2.5587,.8384,0;1.6819,-.8644,0;2.6213,-1.2073,0;-3.2142,-.4389,0;-3.7155,.4264,0;.9631,-1.15,0;

Duplicates CHEMBL108374_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108374_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108374_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108374_s0_t1.sdf

Formula	C₂₁H₂₇NO₆
MW	389.45
InChIKey	WWFZDUYASUQFEY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	2.1764
PSA	83.42
MR	107.869
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.75101
PM7_Total_Energy_ev	-4901.12907
PM7_Electronic_Energy_ev	-42990.38591
PM7_Dipole_Debye	2.82151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.142
PM7_LUMO_Energy_ev	-0.947
PM7_COSMO_Area_square_ang	401.12
PM7_COSMO_Volue_cubic_ang	485.44
PM7_Electron_Affinity_ev	0.947
PM7_Ionization_Energy_ev	9.142
PM7_Energy_Gap_ev	8.195
PM7_Global_Hardness_ev	4.0975
PM7_Global_Softness_ev	0.24405125076266015
PM7_Chemical_Potential_ev	-5.0445
PM7_Electronigativity_ev	5.0445
PM7_Back_Donation_Energy_ev	-1.024375
PM7_Electrophilicity_ev	3.105183679072605
OPENEYE_Name	diethyl (3~{S},4~{S})-4-(dimethoxymethyl)-6-methyl-2-phenyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1ccc(cc1)C2=NC(=C(C(C2C(=O)OCC)C(OC)OC)C(=O)OCC)C
Canonical_SMILES	CCOC(=O)[C@@H]1C(=NC(=C([C@H]1C(OC)OC)C(=O)OCC)C)c1ccccc1
InChI	1/C21H27NO6/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/h8-12,16-17,21H,6-7H2,1-5H3
InChI_3D	1S/C21H27NO6/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/h8-12,16-17,21H,6-7H2,1-5H3/t16-,17+/m1/s1
AuxInfo	1/0/N:16,15,14,17,18,20,19,1,2,3,4,5,10,6,9,13,8,7,12,11,21,22,24,23,27,28,26,25/E:(4,5)(9,10)(11,12)(25,26)/rA:55cCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;;d9;s8;s9;s8s9;s10;;;;;s15;s16;s13;d7s10;d11;d12;s11s19;s12s20;s17s21;s18s21;s1;s2;s3;s4;s5;s8;s13;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;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;1.8087,-1.9752,0;-4.3301,-.5075,0;-.8913,-2.0508,0;2.1754,.5174,0;2.1516,-1.0358,0;-3.4648,-.0063,0;.642,-.7667,0;0,2.0104,0;2.1954,1.6096,0;-1.7313,-1.0038,0;2.4945,-.0965,0;-2.5995,.495,0;-.1246,-1.4087,0;1.4087,-.1246,0;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;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;-.5703,-2.4341,0;-1.2123,-1.6674,0;-1.2746,-2.3718,0;2.4964,.1341,0;1.8544,.9008,0;2.5587,.8384,0;1.6819,-.8644,0;2.6213,-1.2073,0;-3.2142,-.4389,0;-3.7155,.4264,0;.9631,-1.15,0;
Duplicates	CHEMBL108374_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108374_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108374_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108374_s0_t1.sdf