CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180623 (96426)

Formula C₁₈H₁₇Cl₂NO₄

MW 382.24

InChIKey REQRUBNOOIAHMG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 4.6355

PSA 65.49

MR 96.991

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.96876

PM7_Total_Energy_ev -4342.00463

PM7_Electronic_Energy_ev -34363.24183

PM7_Dipole_Debye 0.9549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.835

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 346.84

PM7_COSMO_Volue_cubic_ang 432.54

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 9.835

PM7_Energy_Gap_ev 8.993

PM7_Global_Hardness_ev 4.4965

PM7_Global_Softness_ev 0.2223951962637607

PM7_Chemical_Potential_ev -5.3385

PM7_Electronigativity_ev 5.3385

PM7_Back_Donation_Energy_ev -1.124125

PM7_Electrophilicity_ev 3.1690850939619706

OPENEYE_Name ~{O}5-ethyl ~{O}3-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-pyridine-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)c1c(C)nc(c(c1c1cccc(c1Cl)Cl)C(=O)OC)C

InChI 1/C18H17Cl2NO4/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/h6-8H,5H2,1-4H3

InChI_3D 1S/C18H17Cl2NO4/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/h6-8H,5H2,1-4H3

AuxInfo 1/0/N:16,14,15,17,18,1,2,3,10,11,4,8,6,7,5,9,12,13,24,25,19,20,21,22,23/rA:42nCCCCCCCCCCCCCCCCCCNOOOOClClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;d5;s5;d3;d4s8;s6;d7;s6;s7;s10;s11;;;s16;d10s11;d12;d13;s12s17;s13s18;s8;s9;s1;s2;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:-.8721,-3.2501,0;-.872,-2.25,0;-.0089,-3.7551,0;0,-1.75,0;;-.8675,.4975,0;.8675,.4975,0;.8631,-3.2551,0;.872,-2.25,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;2.3856,2.3732,0;4.3301,-.5075,0;-3.4648,-.0063,0;3.4648,-.0063,0;0,2.0104,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;-2.5995,.495,0;2.5995,.495,0;1.7261,-3.7602,0;1.7395,-1.7526,0;-1.3058,-3.4988,0;-1.3046,-1.9994,0;-.0111,-4.2551,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;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;-3.7155,.4264,0;-3.2142,-.4389,0;-3.8975,-.2569,0;3.2142,-.4389,0;3.7155,.4264,0;

Duplicates ChEBI180623

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180623.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180623.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180623.sdf

Formula	C₁₈H₁₇Cl₂NO₄
MW	382.24
InChIKey	REQRUBNOOIAHMG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	4.6355
PSA	65.49
MR	96.991
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.96876
PM7_Total_Energy_ev	-4342.00463
PM7_Electronic_Energy_ev	-34363.24183
PM7_Dipole_Debye	0.9549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.835
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	346.84
PM7_COSMO_Volue_cubic_ang	432.54
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	9.835
PM7_Energy_Gap_ev	8.993
PM7_Global_Hardness_ev	4.4965
PM7_Global_Softness_ev	0.2223951962637607
PM7_Chemical_Potential_ev	-5.3385
PM7_Electronigativity_ev	5.3385
PM7_Back_Donation_Energy_ev	-1.124125
PM7_Electrophilicity_ev	3.1690850939619706
OPENEYE_Name	~{O}5-ethyl ~{O}3-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-pyridine-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)c1c(C)nc(c(c1c1cccc(c1Cl)Cl)C(=O)OC)C
InChI	1/C18H17Cl2NO4/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/h6-8H,5H2,1-4H3
InChI_3D	1S/C18H17Cl2NO4/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/h6-8H,5H2,1-4H3
AuxInfo	1/0/N:16,14,15,17,18,1,2,3,10,11,4,8,6,7,5,9,12,13,24,25,19,20,21,22,23/rA:42nCCCCCCCCCCCCCCCCCCNOOOOClClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;d5;s5;d3;d4s8;s6;d7;s6;s7;s10;s11;;;s16;d10s11;d12;d13;s12s17;s13s18;s8;s9;s1;s2;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:-.8721,-3.2501,0;-.872,-2.25,0;-.0089,-3.7551,0;0,-1.75,0;;-.8675,.4975,0;.8675,.4975,0;.8631,-3.2551,0;.872,-2.25,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;2.3856,2.3732,0;4.3301,-.5075,0;-3.4648,-.0063,0;3.4648,-.0063,0;0,2.0104,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;-2.5995,.495,0;2.5995,.495,0;1.7261,-3.7602,0;1.7395,-1.7526,0;-1.3058,-3.4988,0;-1.3046,-1.9994,0;-.0111,-4.2551,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;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;-3.7155,.4264,0;-3.2142,-.4389,0;-3.8975,-.2569,0;3.2142,-.4389,0;3.7155,.4264,0;
Duplicates	ChEBI180623
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180623.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180623.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180623.sdf