CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00797_p0 (897)

Formula C₁₀H₁₂N₂

MW 160.22

InChIKey JIVZKJJQOZQXQB-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 0.9952

PSA 24.39

MR 57.4427

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.4531

PM7_Total_Energy_ev -1762.00061

PM7_Electronic_Energy_ev -10007.09466

PM7_Dipole_Debye 3.67309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.712

PM7_LUMO_Energy_ev 0.008

PM7_COSMO_Area_square_ang 202.73

PM7_COSMO_Volue_cubic_ang 209.46

PM7_Electron_Affinity_ev -0.008

PM7_Ionization_Energy_ev 8.712

PM7_Energy_Gap_ev 8.72

PM7_Global_Hardness_ev 4.36

PM7_Global_Softness_ev 0.22935779816513763

PM7_Chemical_Potential_ev -4.352

PM7_Electronigativity_ev 4.352

PM7_Back_Donation_Energy_ev -1.09

PM7_Electrophilicity_ev 2.172007339449541

OPENEYE_Name 2-benzyl-4,5-dihydro-1~{H}-imidazole

SMILES c1ccc(cc1)CC2=NCCN2

Canonical_SMILES c1ccc(cc1)CC1=NCCN1

InChI 1/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)/f/h11H

InChI_3D 1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)

AuxInfo 1/1/N:1,2,3,4,5,8,9,10,6,7,11,12/E:(2,3)(4,5)(6,7)(11,12)/F:1,2,3,4,5,9,8,10,6,7,12,11/E:(2,3)(4,5)/rA:24nCCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s6s7;d7s8;s7s9;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s12;/rC:5.1289,2.1861,0;4.9225,1.2076,0;4.3885,2.8584,0;3.9661,.8983,0;3.4321,2.5491,0;3.216,1.5674,0;1.3131,.9519,0;;-.3065,.9519,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;5.6046,2.34,0;5.2941,.8731,0;4.4938,3.3472,0;3.8629,.409,0;3.062,2.8852,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.4184,.7839,0;2.1107,1.7354,0;.4999,2.0426,0;

Duplicates DB00797_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00797_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00797_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00797_p0.sdf

Formula	C₁₀H₁₂N₂
MW	160.22
InChIKey	JIVZKJJQOZQXQB-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	0.9952
PSA	24.39
MR	57.4427
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.4531
PM7_Total_Energy_ev	-1762.00061
PM7_Electronic_Energy_ev	-10007.09466
PM7_Dipole_Debye	3.67309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.712
PM7_LUMO_Energy_ev	0.008
PM7_COSMO_Area_square_ang	202.73
PM7_COSMO_Volue_cubic_ang	209.46
PM7_Electron_Affinity_ev	-0.008
PM7_Ionization_Energy_ev	8.712
PM7_Energy_Gap_ev	8.72
PM7_Global_Hardness_ev	4.36
PM7_Global_Softness_ev	0.22935779816513763
PM7_Chemical_Potential_ev	-4.352
PM7_Electronigativity_ev	4.352
PM7_Back_Donation_Energy_ev	-1.09
PM7_Electrophilicity_ev	2.172007339449541
OPENEYE_Name	2-benzyl-4,5-dihydro-1~{H}-imidazole
SMILES	c1ccc(cc1)CC2=NCCN2
Canonical_SMILES	c1ccc(cc1)CC1=NCCN1
InChI	1/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)/f/h11H
InChI_3D	1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)
AuxInfo	1/1/N:1,2,3,4,5,8,9,10,6,7,11,12/E:(2,3)(4,5)(6,7)(11,12)/F:1,2,3,4,5,9,8,10,6,7,12,11/E:(2,3)(4,5)/rA:24nCCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s6s7;d7s8;s7s9;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s12;/rC:5.1289,2.1861,0;4.9225,1.2076,0;4.3885,2.8584,0;3.9661,.8983,0;3.4321,2.5491,0;3.216,1.5674,0;1.3131,.9519,0;;-.3065,.9519,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;5.6046,2.34,0;5.2941,.8731,0;4.4938,3.3472,0;3.8629,.409,0;3.062,2.8852,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.4184,.7839,0;2.1107,1.7354,0;.4999,2.0426,0;
Duplicates	DB00797_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00797_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00797_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00797_p0.sdf