CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01023_s0_t0 (1198)

Formula C₁₈H₁₉Cl₂NO₄

MW 384.26

InChIKey RZTAMFZIAATZDJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 4.2931

PSA 64.63

MR 100.53

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.90279

PM7_Total_Energy_ev -4368.95858

PM7_Electronic_Energy_ev -35179.59799

PM7_Dipole_Debye 5.99556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.684

PM7_LUMO_Energy_ev -0.39

PM7_COSMO_Area_square_ang 352.8

PM7_COSMO_Volue_cubic_ang 432.4

PM7_Electron_Affinity_ev 0.39

PM7_Ionization_Energy_ev 8.684

PM7_Energy_Gap_ev 8.294

PM7_Global_Hardness_ev 4.147

PM7_Global_Softness_ev 0.24113817217265493

PM7_Chemical_Potential_ev -4.537

PM7_Electronigativity_ev 4.537

PM7_Back_Donation_Energy_ev -1.03675

PM7_Electrophilicity_ev 2.4818385579937305

OPENEYE_Name ~{O}5-ethyl ~{O}3-methyl (4~{R})-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

SMILES c1cc(c(c(c1)Cl)Cl)C2C(=C(NC(=C2C(=O)OCC)C)C)C(=O)OC

Canonical_SMILES CCOC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1Cl)Cl)C(=O)OC)C

InChI 1/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3

InChI_3D 1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3/t15-/m1/s1

AuxInfo 1/0/N:16,14,15,17,18,1,2,3,9,10,4,5,7,8,13,6,11,12,24,25,19,20,21,22,23/rA:44cCCCCCCCCCCCCCCCCCCNOOOOClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s7;s8;s4s7s8;s9;s10;;;s16;s9s10;d11;d12;s11s17;s12s18;s5;s6;s1;s2;s3;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:2.7553,-1.9318,0;2.1132,-1.1652,0;2.4178,-2.8732,0;1.1236,-1.3417,0;1.4282,-3.0497,0;.7761,-2.2848,0;-.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;1.735,2.0001,0;4.3301,-.5075,0;-2.5966,-1.505,0;3.4648,-.0063,0;0,2.0104,0;-2.5995,.495,0;1.7313,-1.0038,0;-1.7313,-1.0038,0;2.5995,.495,0;1.0909,-3.9911,0;-.2084,-2.4604,0;3.2475,-1.844,0;2.2839,-.6952,0;2.7405,-3.2551,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;3.2142,-.4389,0;3.7155,.4264,0;0,2.5104,0;

Duplicates DB01023_s0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01023_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01023_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01023_s0_t0.sdf

Formula	C₁₈H₁₉Cl₂NO₄
MW	384.26
InChIKey	RZTAMFZIAATZDJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	4.2931
PSA	64.63
MR	100.53
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.90279
PM7_Total_Energy_ev	-4368.95858
PM7_Electronic_Energy_ev	-35179.59799
PM7_Dipole_Debye	5.99556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.684
PM7_LUMO_Energy_ev	-0.39
PM7_COSMO_Area_square_ang	352.8
PM7_COSMO_Volue_cubic_ang	432.4
PM7_Electron_Affinity_ev	0.39
PM7_Ionization_Energy_ev	8.684
PM7_Energy_Gap_ev	8.294
PM7_Global_Hardness_ev	4.147
PM7_Global_Softness_ev	0.24113817217265493
PM7_Chemical_Potential_ev	-4.537
PM7_Electronigativity_ev	4.537
PM7_Back_Donation_Energy_ev	-1.03675
PM7_Electrophilicity_ev	2.4818385579937305
OPENEYE_Name	~{O}5-ethyl ~{O}3-methyl (4~{R})-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1cc(c(c(c1)Cl)Cl)C2C(=C(NC(=C2C(=O)OCC)C)C)C(=O)OC
Canonical_SMILES	CCOC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1Cl)Cl)C(=O)OC)C
InChI	1/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3
InChI_3D	1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3/t15-/m1/s1
AuxInfo	1/0/N:16,14,15,17,18,1,2,3,9,10,4,5,7,8,13,6,11,12,24,25,19,20,21,22,23/rA:44cCCCCCCCCCCCCCCCCCCNOOOOClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s7;s8;s4s7s8;s9;s10;;;s16;s9s10;d11;d12;s11s17;s12s18;s5;s6;s1;s2;s3;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:2.7553,-1.9318,0;2.1132,-1.1652,0;2.4178,-2.8732,0;1.1236,-1.3417,0;1.4282,-3.0497,0;.7761,-2.2848,0;-.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;1.735,2.0001,0;4.3301,-.5075,0;-2.5966,-1.505,0;3.4648,-.0063,0;0,2.0104,0;-2.5995,.495,0;1.7313,-1.0038,0;-1.7313,-1.0038,0;2.5995,.495,0;1.0909,-3.9911,0;-.2084,-2.4604,0;3.2475,-1.844,0;2.2839,-.6952,0;2.7405,-3.2551,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;3.2142,-.4389,0;3.7155,.4264,0;0,2.5104,0;
Duplicates	DB01023_s0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01023_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01023_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01023_s0_t0.sdf