CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08691_p0_t0 (8314)

Formula C₁₅H₁₃Cl₂N₃O₂

MW 338.19

InChIKey CXJCGSPAPOTTSF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 4.18528

PSA 81.04

MR 86.6609

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.63582

PM7_Total_Energy_ev -3699.83925

PM7_Electronic_Energy_ev -26503.57589

PM7_Dipole_Debye 7.78751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev -1.219

PM7_COSMO_Area_square_ang 319.88

PM7_COSMO_Volue_cubic_ang 368.61

PM7_Electron_Affinity_ev 1.219

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 7.518

PM7_Global_Hardness_ev 3.759

PM7_Global_Softness_ev 0.26602819898909286

PM7_Chemical_Potential_ev -4.978

PM7_Electronigativity_ev 4.978

PM7_Back_Donation_Energy_ev -0.93975

PM7_Electrophilicity_ev 3.2961537642990155

OPENEYE_Name ethyl 3-[(~{E})-2-amino-1-cyano-vinyl]-6,7-dichloro-1-methyl-indole-2-carboxylate

SMILES C(#N)C(=CN)c1c2ccc(c(c2n(c1C(=O)OCC)C)Cl)Cl

Canonical_SMILES CCOC(=O)c1c(/C(=CN)/C#N)c2c(n1C)c(Cl)c(cc2)Cl

InChI 1/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6H,3,18H2,1-2H3

InChI_3D 1S/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6H,3,18H2,1-2H3/b8-6-

AuxInfo 1/0/N:13,14,15,2,3,10,1,11,4,7,5,8,6,9,12,21,22,18,16,17,19,20/rA:35nCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHH/rB:;d2;s2;s4;d4;s3;s6d7;d5;;s1s5w10;s9;;;s13;t1;s6s9s14;s10;d12;s12s15;s7;s8;s2;s3;s10;s13;s13;s13;s14;s14;s14;s15;s15;s18;s18;/rC:2.5653,-2.72,0;.868,-.4978,0;;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;.868,1.5138,0;3.2858,.5023,0;4.2126,-2.1848,0;3.2345,-1.9769,0;4.2858,.5024,0;6.7857,1.3685,0;3.0028,2.268,0;5.7857,1.3685,0;1.8962,-3.4631,0;2.6938,1.3169,0;4.5216,-3.1359,0;4.7859,-.3636,0;4.7857,1.3684,0;-.8675,1.5032,0;.868,2.5138,0;.8677,-.9978,0;-.4327,-.2506,0;4.5472,-1.8133,0;6.7857,1.8685,0;6.7858,.8685,0;7.2857,1.3686,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;5.7858,.8685,0;5.7857,1.8685,0;4.187,-3.5075,0;5.0107,-3.2399,0;

Duplicates DB08691_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08691_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08691_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08691_p0_t0.sdf

Formula	C₁₅H₁₃Cl₂N₃O₂
MW	338.19
InChIKey	CXJCGSPAPOTTSF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	4.18528
PSA	81.04
MR	86.6609
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.63582
PM7_Total_Energy_ev	-3699.83925
PM7_Electronic_Energy_ev	-26503.57589
PM7_Dipole_Debye	7.78751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	-1.219
PM7_COSMO_Area_square_ang	319.88
PM7_COSMO_Volue_cubic_ang	368.61
PM7_Electron_Affinity_ev	1.219
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	7.518
PM7_Global_Hardness_ev	3.759
PM7_Global_Softness_ev	0.26602819898909286
PM7_Chemical_Potential_ev	-4.978
PM7_Electronigativity_ev	4.978
PM7_Back_Donation_Energy_ev	-0.93975
PM7_Electrophilicity_ev	3.2961537642990155
OPENEYE_Name	ethyl 3-[(~{E})-2-amino-1-cyano-vinyl]-6,7-dichloro-1-methyl-indole-2-carboxylate
SMILES	C(#N)C(=CN)c1c2ccc(c(c2n(c1C(=O)OCC)C)Cl)Cl
Canonical_SMILES	CCOC(=O)c1c(/C(=CN)/C#N)c2c(n1C)c(Cl)c(cc2)Cl
InChI	1/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6H,3,18H2,1-2H3
InChI_3D	1S/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6H,3,18H2,1-2H3/b8-6-
AuxInfo	1/0/N:13,14,15,2,3,10,1,11,4,7,5,8,6,9,12,21,22,18,16,17,19,20/rA:35nCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHH/rB:;d2;s2;s4;d4;s3;s6d7;d5;;s1s5w10;s9;;;s13;t1;s6s9s14;s10;d12;s12s15;s7;s8;s2;s3;s10;s13;s13;s13;s14;s14;s14;s15;s15;s18;s18;/rC:2.5653,-2.72,0;.868,-.4978,0;;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;.868,1.5138,0;3.2858,.5023,0;4.2126,-2.1848,0;3.2345,-1.9769,0;4.2858,.5024,0;6.7857,1.3685,0;3.0028,2.268,0;5.7857,1.3685,0;1.8962,-3.4631,0;2.6938,1.3169,0;4.5216,-3.1359,0;4.7859,-.3636,0;4.7857,1.3684,0;-.8675,1.5032,0;.868,2.5138,0;.8677,-.9978,0;-.4327,-.2506,0;4.5472,-1.8133,0;6.7857,1.8685,0;6.7858,.8685,0;7.2857,1.3686,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;5.7858,.8685,0;5.7857,1.8685,0;4.187,-3.5075,0;5.0107,-3.2399,0;
Duplicates	DB08691_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08691_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08691_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08691_p0_t0.sdf