CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07959 (7470)

Formula C₁₄H₁₀N₄

MW 234.26

InChIKey JTKFRFMSUBOCIQ-KJQBJTEXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 3.1062

PSA 57.36

MR 71.1814

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.66791

PM7_Total_Energy_ev -2597.20422

PM7_Electronic_Energy_ev -16678.15337

PM7_Dipole_Debye 3.25865

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.768

PM7_LUMO_Energy_ev -0.85

PM7_COSMO_Area_square_ang 254.37

PM7_COSMO_Volue_cubic_ang 266.44

PM7_Electron_Affinity_ev 0.85

PM7_Ionization_Energy_ev 8.768

PM7_Energy_Gap_ev 7.918

PM7_Global_Hardness_ev 3.959

PM7_Global_Softness_ev 0.2525890376357666

PM7_Chemical_Potential_ev -4.809

PM7_Electronigativity_ev 4.809

PM7_Back_Donation_Energy_ev -0.98975

PM7_Electrophilicity_ev 2.9207477898459207

OPENEYE_Name 2-(1~{H}-indazol-3-yl)-1~{H}-benzimidazole

SMILES c1ccc2c(c1)c(n[nH]2)c3nc4ccccc4[nH]3

Canonical_SMILES c1ccc2c(c1)c(n[nH]2)c1nc2c([nH]1)cccc2

InChI 1/C14H10N4/c1-2-6-10-9(5-1)13(18-17-10)14-15-11-7-3-4-8-12(11)16-14/h1-8H,(H,15,16)(H,17,18)/f/h15,17H

InChI_3D 1S/C14H10N4/c1-2-6-10-9(5-1)13(18-17-10)14-15-11-7-3-4-8-12(11)16-14/h1-8H,(H,15,16)(H,17,18)

AuxInfo 1/1/N:1,3,2,4,5,7,6,8,9,11,10,12,13,14,15,17,18,16/E:(3,4)(7,8)(11,12)(15,16)/F:1,3,4,2,5,7,8,6,9,11,12,10,13,14,17,15,18,16/rA:28nCCCCCCCCCCCCCCNNNNHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s13;s10d14;d13;s12s14;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;/rC:;4.4954,-4.2336,0;0,1.0058,0;3.5388,-4.5443,0;.868,-.4979,0;4.7008,-3.2543,0;.868,1.5137,0;2.7876,-3.8757,0;1.736,-.0013,0;3.9604,-2.5821,0;1.736,1.0058,0;3.0026,-2.8932,0;2.6938,-.3126,0;3.0028,-1.2637,0;3.9606,-1.575,0;3.2858,.5022,0;2.4109,-2.0784,0;2.6938,1.3168,0;-.4327,-.2506,0;4.8674,-4.5677,0;-.4337,1.2545,0;3.4363,-5.0337,0;.8677,-.9979,0;5.1765,-3.1001,0;.868,2.0137,0;2.3121,-4.0301,0;1.9109,-2.0783,0;2.8483,1.7923,0;

Duplicates DB07959

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07959.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07959.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07959.sdf

Formula	C₁₄H₁₀N₄
MW	234.26
InChIKey	JTKFRFMSUBOCIQ-KJQBJTEXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	3.1062
PSA	57.36
MR	71.1814
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.66791
PM7_Total_Energy_ev	-2597.20422
PM7_Electronic_Energy_ev	-16678.15337
PM7_Dipole_Debye	3.25865
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.768
PM7_LUMO_Energy_ev	-0.85
PM7_COSMO_Area_square_ang	254.37
PM7_COSMO_Volue_cubic_ang	266.44
PM7_Electron_Affinity_ev	0.85
PM7_Ionization_Energy_ev	8.768
PM7_Energy_Gap_ev	7.918
PM7_Global_Hardness_ev	3.959
PM7_Global_Softness_ev	0.2525890376357666
PM7_Chemical_Potential_ev	-4.809
PM7_Electronigativity_ev	4.809
PM7_Back_Donation_Energy_ev	-0.98975
PM7_Electrophilicity_ev	2.9207477898459207
OPENEYE_Name	2-(1~{H}-indazol-3-yl)-1~{H}-benzimidazole
SMILES	c1ccc2c(c1)c(n[nH]2)c3nc4ccccc4[nH]3
Canonical_SMILES	c1ccc2c(c1)c(n[nH]2)c1nc2c([nH]1)cccc2
InChI	1/C14H10N4/c1-2-6-10-9(5-1)13(18-17-10)14-15-11-7-3-4-8-12(11)16-14/h1-8H,(H,15,16)(H,17,18)/f/h15,17H
InChI_3D	1S/C14H10N4/c1-2-6-10-9(5-1)13(18-17-10)14-15-11-7-3-4-8-12(11)16-14/h1-8H,(H,15,16)(H,17,18)
AuxInfo	1/1/N:1,3,2,4,5,7,6,8,9,11,10,12,13,14,15,17,18,16/E:(3,4)(7,8)(11,12)(15,16)/F:1,3,4,2,5,7,8,6,9,11,12,10,13,14,17,15,18,16/rA:28nCCCCCCCCCCCCCCNNNNHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s13;s10d14;d13;s12s14;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;/rC:;4.4954,-4.2336,0;0,1.0058,0;3.5388,-4.5443,0;.868,-.4979,0;4.7008,-3.2543,0;.868,1.5137,0;2.7876,-3.8757,0;1.736,-.0013,0;3.9604,-2.5821,0;1.736,1.0058,0;3.0026,-2.8932,0;2.6938,-.3126,0;3.0028,-1.2637,0;3.9606,-1.575,0;3.2858,.5022,0;2.4109,-2.0784,0;2.6938,1.3168,0;-.4327,-.2506,0;4.8674,-4.5677,0;-.4337,1.2545,0;3.4363,-5.0337,0;.8677,-.9979,0;5.1765,-3.1001,0;.868,2.0137,0;2.3121,-4.0301,0;1.9109,-2.0783,0;2.8483,1.7923,0;
Duplicates	DB07959
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07959.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07959.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07959.sdf