CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08691_p7_t0 (8315)

Formula C₁₅H₁₄Cl₂N₃O₂

MW 339.2

InChIKey CXJCGSPAPOTTSF-AZPDCWCINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 2.76818

PSA 82.66

MR 87.9186

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.40045

PM7_Total_Energy_ev -3706.13018

PM7_Electronic_Energy_ev -26983.91126

PM7_Dipole_Debye 16.06508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.011

PM7_LUMO_Energy_ev -4.982

PM7_COSMO_Area_square_ang 321.25

PM7_COSMO_Volue_cubic_ang 371.74

PM7_Electron_Affinity_ev 4.982

PM7_Ionization_Energy_ev 12.011

PM7_Energy_Gap_ev 7.029

PM7_Global_Hardness_ev 3.5145

PM7_Global_Softness_ev 0.28453549580310145

PM7_Chemical_Potential_ev -8.4965

PM7_Electronigativity_ev 8.4965

PM7_Back_Donation_Energy_ev -0.878625

PM7_Electrophilicity_ev 10.270381597666809

OPENEYE_Name [(~{E})-2-cyano-2-(6,7-dichloro-2-ethoxycarbonyl-1-methyl-indol-3-yl)vinyl]ammonium

SMILES C(#N)C(=C[NH3+])c1c2ccc(c(c2n(c1C(=O)OCC)C)Cl)Cl

Canonical_SMILES CCOC(=O)c1c(/C(=C[NH3+])/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/p+1/fC15H14Cl2N3O2/h18H/q+1

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/p+1/b8-6-

AuxInfo 1/1/N:13,14,15,2,3,10,1,11,4,7,5,8,6,9,12,21,22,18,16,17,19,20/F:m/rA:36nCCCCCCCCCCCCCCCNNN+OOClClHHHHHHHHHHHHHH/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;s18;/rC:3.9809,-1.4715,0;.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;2.3336,-2.0067,0;3.0028,-1.2636,0;4.2858,.5024,0;6.7857,1.3685,0;3.0028,2.268,0;5.7857,1.3685,0;4.959,-1.6795,0;2.6938,1.3169,0;2.6426,-2.9578,0;4.7859,-.3636,0;4.7857,1.3684,0;-.8675,1.5032,0;.868,2.5138,0;.8677,-.9978,0;-.4327,-.2506,0;1.8445,-1.9027,0;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;3.1181,-2.8033,0;2.167,-3.1122,0;2.7971,-3.4333,0;

Duplicates DB08691_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08691_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08691_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08691_p7_t0.sdf

Formula	C₁₅H₁₄Cl₂N₃O₂
MW	339.2
InChIKey	CXJCGSPAPOTTSF-AZPDCWCINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	2.76818
PSA	82.66
MR	87.9186
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.40045
PM7_Total_Energy_ev	-3706.13018
PM7_Electronic_Energy_ev	-26983.91126
PM7_Dipole_Debye	16.06508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.011
PM7_LUMO_Energy_ev	-4.982
PM7_COSMO_Area_square_ang	321.25
PM7_COSMO_Volue_cubic_ang	371.74
PM7_Electron_Affinity_ev	4.982
PM7_Ionization_Energy_ev	12.011
PM7_Energy_Gap_ev	7.029
PM7_Global_Hardness_ev	3.5145
PM7_Global_Softness_ev	0.28453549580310145
PM7_Chemical_Potential_ev	-8.4965
PM7_Electronigativity_ev	8.4965
PM7_Back_Donation_Energy_ev	-0.878625
PM7_Electrophilicity_ev	10.270381597666809
OPENEYE_Name	[(~{E})-2-cyano-2-(6,7-dichloro-2-ethoxycarbonyl-1-methyl-indol-3-yl)vinyl]ammonium
SMILES	C(#N)C(=C[NH3+])c1c2ccc(c(c2n(c1C(=O)OCC)C)Cl)Cl
Canonical_SMILES	CCOC(=O)c1c(/C(=C[NH3+])/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/p+1/fC15H14Cl2N3O2/h18H/q+1
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/p+1/b8-6-
AuxInfo	1/1/N:13,14,15,2,3,10,1,11,4,7,5,8,6,9,12,21,22,18,16,17,19,20/F:m/rA:36nCCCCCCCCCCCCCCCNNN+OOClClHHHHHHHHHHHHHH/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;s18;/rC:3.9809,-1.4715,0;.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;2.3336,-2.0067,0;3.0028,-1.2636,0;4.2858,.5024,0;6.7857,1.3685,0;3.0028,2.268,0;5.7857,1.3685,0;4.959,-1.6795,0;2.6938,1.3169,0;2.6426,-2.9578,0;4.7859,-.3636,0;4.7857,1.3684,0;-.8675,1.5032,0;.868,2.5138,0;.8677,-.9978,0;-.4327,-.2506,0;1.8445,-1.9027,0;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;3.1181,-2.8033,0;2.167,-3.1122,0;2.7971,-3.4333,0;
Duplicates	DB08691_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08691_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08691_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08691_p7_t0.sdf