CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI585948_s0_t1 (108795)

Formula C₁₈H₁₉Cl₂NO₄

MW 384.26

InChIKey HAQDEJPEAKWAAM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 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 3.55

logP 3.6134

PSA 64.96

MR 101.298

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.14476

PM7_Total_Energy_ev -4368.61983

PM7_Electronic_Energy_ev -35287.22674

PM7_Dipole_Debye 1.47411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.681

PM7_LUMO_Energy_ev -0.864

PM7_COSMO_Area_square_ang 350.06

PM7_COSMO_Volue_cubic_ang 435.69

PM7_Electron_Affinity_ev 0.864

PM7_Ionization_Energy_ev 9.681

PM7_Energy_Gap_ev 8.817

PM7_Global_Hardness_ev 4.4085

PM7_Global_Softness_ev 0.22683452421458547

PM7_Chemical_Potential_ev -5.2725

PM7_Electronigativity_ev 5.2725

PM7_Back_Donation_Energy_ev -1.102125

PM7_Electrophilicity_ev 3.1529155324940454

OPENEYE_Name ~{O}5-ethyl ~{O}3-methyl (3~{S},4~{S})-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-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)N=C([C@H]([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/h6-8,13,15H,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/h6-8,13,15H,5H2,1-4H3/t13-,15+/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;;;s7;d8;s7;s8;s4s7s8;s9;s10;;;s16;d9s10;d11;d12;s11s17;s12s18;s5;s6;s1;s2;s3;s7;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/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;2.5912,.7997,0;-1.7328,-.0038,0;;1.735,2.0001,0;-1.735,2.0001,0;-4.3301,-.5075,0;3.9191,1.9118,0;-3.4648,-.0063,0;0,2.0104,0;3.2333,.0331,0;-1.7313,-1.0038,0;2.9341,1.7391,0;-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;1.0376,.0273,0;-.321,-.3833,0;1.4863,2.4339,0;2.1687,2.2489,0;1.9837,1.5664,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-4.5808,-.0749,0;-4.0795,-.9402,0;-4.7628,-.7582,0;3.8328,2.4043,0;4.0055,1.4193,0;4.4116,1.9981,0;-3.2142,-.4389,0;-3.7155,.4264,0;

Duplicates ChEBI585948_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000585750-0000585999/ChEBI585948_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000585750-0000585999/ChEBI585948_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000585750-0000585999/ChEBI585948_s0_t1.sdf

Formula	C₁₈H₁₉Cl₂NO₄
MW	384.26
InChIKey	HAQDEJPEAKWAAM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	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	3.55
logP	3.6134
PSA	64.96
MR	101.298
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.14476
PM7_Total_Energy_ev	-4368.61983
PM7_Electronic_Energy_ev	-35287.22674
PM7_Dipole_Debye	1.47411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.681
PM7_LUMO_Energy_ev	-0.864
PM7_COSMO_Area_square_ang	350.06
PM7_COSMO_Volue_cubic_ang	435.69
PM7_Electron_Affinity_ev	0.864
PM7_Ionization_Energy_ev	9.681
PM7_Energy_Gap_ev	8.817
PM7_Global_Hardness_ev	4.4085
PM7_Global_Softness_ev	0.22683452421458547
PM7_Chemical_Potential_ev	-5.2725
PM7_Electronigativity_ev	5.2725
PM7_Back_Donation_Energy_ev	-1.102125
PM7_Electrophilicity_ev	3.1529155324940454
OPENEYE_Name	~{O}5-ethyl ~{O}3-methyl (3~{S},4~{S})-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-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)N=C([C@H]([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/h6-8,13,15H,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/h6-8,13,15H,5H2,1-4H3/t13-,15+/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;;;s7;d8;s7;s8;s4s7s8;s9;s10;;;s16;d9s10;d11;d12;s11s17;s12s18;s5;s6;s1;s2;s3;s7;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/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;2.5912,.7997,0;-1.7328,-.0038,0;;1.735,2.0001,0;-1.735,2.0001,0;-4.3301,-.5075,0;3.9191,1.9118,0;-3.4648,-.0063,0;0,2.0104,0;3.2333,.0331,0;-1.7313,-1.0038,0;2.9341,1.7391,0;-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;1.0376,.0273,0;-.321,-.3833,0;1.4863,2.4339,0;2.1687,2.2489,0;1.9837,1.5664,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-4.5808,-.0749,0;-4.0795,-.9402,0;-4.7628,-.7582,0;3.8328,2.4043,0;4.0055,1.4193,0;4.4116,1.9981,0;-3.2142,-.4389,0;-3.7155,.4264,0;
Duplicates	ChEBI585948_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000585750-0000585999/ChEBI585948_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000585750-0000585999/ChEBI585948_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000585750-0000585999/ChEBI585948_s0_t1.sdf