CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188975 (103253)

Formula C₁₁H₁₄N₂

MW 174.25

InChIKey HITWHALOZBMLHY-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 2.9055

PSA 28.68

MR 55.4807

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.27362

PM7_Total_Energy_ev -1912.32916

PM7_Electronic_Energy_ev -11255.94389

PM7_Dipole_Debye 3.83508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev -0.232

PM7_COSMO_Area_square_ang 227.03

PM7_COSMO_Volue_cubic_ang 227.06

PM7_Electron_Affinity_ev 0.232

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 8.772

PM7_Global_Hardness_ev 4.386

PM7_Global_Softness_ev 0.22799817601459188

PM7_Chemical_Potential_ev -4.618

PM7_Electronigativity_ev 4.618

PM7_Back_Donation_Energy_ev -1.0965

PM7_Electrophilicity_ev 2.4311358869129047

OPENEYE_Name 2-butyl-1~{H}-benzimidazole

SMILES c1ccc2c(c1)nc([nH]2)CCCC

Canonical_SMILES CCCCc1nc2c([nH]1)cccc2

InChI 1/C11H14N2/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h4-7H,2-3,8H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H14N2/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h4-7H,2-3,8H2,1H3,(H,12,13)

AuxInfo 1/1/N:8,10,11,1,2,3,4,9,5,6,7,12,13/E:(4,5)(6,7)(9,10)(12,13)/F:8,10,11,2,1,4,3,9,6,5,7,13,12/rA:27nCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s9s10;s5d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;7.2858,.5024,0;4.2858,.5023,0;6.2858,.5024,0;5.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;7.2858,1.0024,0;7.2858,.0024,0;7.7858,.5025,0;4.2858,1.0023,0;4.2858,.0023,0;6.2858,.0024,0;6.2858,1.0024,0;5.2858,1.0023,0;5.2858,.0023,0;2.8483,1.7923,0;

Duplicates ChEBI188975

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188975.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188975.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188975.sdf

Formula	C₁₁H₁₄N₂
MW	174.25
InChIKey	HITWHALOZBMLHY-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	2.9055
PSA	28.68
MR	55.4807
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.27362
PM7_Total_Energy_ev	-1912.32916
PM7_Electronic_Energy_ev	-11255.94389
PM7_Dipole_Debye	3.83508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	-0.232
PM7_COSMO_Area_square_ang	227.03
PM7_COSMO_Volue_cubic_ang	227.06
PM7_Electron_Affinity_ev	0.232
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	8.772
PM7_Global_Hardness_ev	4.386
PM7_Global_Softness_ev	0.22799817601459188
PM7_Chemical_Potential_ev	-4.618
PM7_Electronigativity_ev	4.618
PM7_Back_Donation_Energy_ev	-1.0965
PM7_Electrophilicity_ev	2.4311358869129047
OPENEYE_Name	2-butyl-1~{H}-benzimidazole
SMILES	c1ccc2c(c1)nc([nH]2)CCCC
Canonical_SMILES	CCCCc1nc2c([nH]1)cccc2
InChI	1/C11H14N2/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h4-7H,2-3,8H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H14N2/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h4-7H,2-3,8H2,1H3,(H,12,13)
AuxInfo	1/1/N:8,10,11,1,2,3,4,9,5,6,7,12,13/E:(4,5)(6,7)(9,10)(12,13)/F:8,10,11,2,1,4,3,9,6,5,7,13,12/rA:27nCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s9s10;s5d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;7.2858,.5024,0;4.2858,.5023,0;6.2858,.5024,0;5.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;7.2858,1.0024,0;7.2858,.0024,0;7.7858,.5025,0;4.2858,1.0023,0;4.2858,.0023,0;6.2858,.0024,0;6.2858,1.0024,0;5.2858,1.0023,0;5.2858,.0023,0;2.8483,1.7923,0;
Duplicates	ChEBI188975
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188975.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188975.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188975.sdf