CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00797_p7 (898)

Formula C₁₀H₁₃N₂

MW 161.23

InChIKey JIVZKJJQOZQXQB-UOYIRAQLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 1.2094

PSA 35.88

MR 58.4054

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.06977

PM7_Total_Energy_ev -1769.44482

PM7_Electronic_Energy_ev -10290.27393

PM7_Dipole_Debye 7.55283

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.08

PM7_LUMO_Energy_ev -4.349

PM7_COSMO_Area_square_ang 204.89

PM7_COSMO_Volue_cubic_ang 210.88

PM7_Electron_Affinity_ev 4.349

PM7_Ionization_Energy_ev 13.08

PM7_Energy_Gap_ev 8.731

PM7_Global_Hardness_ev 4.3655

PM7_Global_Softness_ev 0.2290688351849731

PM7_Chemical_Potential_ev -8.7145

PM7_Electronigativity_ev 8.7145

PM7_Back_Donation_Energy_ev -1.091375

PM7_Electrophilicity_ev 8.698031181995189

OPENEYE_Name 2-benzyl-4,5-dihydro-1~{H}-imidazol-3-ium

SMILES c1ccc(cc1)CC2=[NH+]CCN2

Canonical_SMILES c1ccc(cc1)CC1=[NH]CCN1

InChI 1/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)/p+1/fC10H13N2/h11-12H/q+1

InChI_3D 1S/C10H13N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5,11-12H,6-8H2

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:m/E:m/rA:25nCCCCCCCCCCN+NHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s6s7;d7s8;s7s9;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s12;s11;/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;1.2948,-.4048,0;

Duplicates DB00797_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00797_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00797_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00797_p7.sdf

Formula	C₁₀H₁₃N₂
MW	161.23
InChIKey	JIVZKJJQOZQXQB-UOYIRAQLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	1.2094
PSA	35.88
MR	58.4054
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.06977
PM7_Total_Energy_ev	-1769.44482
PM7_Electronic_Energy_ev	-10290.27393
PM7_Dipole_Debye	7.55283
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.08
PM7_LUMO_Energy_ev	-4.349
PM7_COSMO_Area_square_ang	204.89
PM7_COSMO_Volue_cubic_ang	210.88
PM7_Electron_Affinity_ev	4.349
PM7_Ionization_Energy_ev	13.08
PM7_Energy_Gap_ev	8.731
PM7_Global_Hardness_ev	4.3655
PM7_Global_Softness_ev	0.2290688351849731
PM7_Chemical_Potential_ev	-8.7145
PM7_Electronigativity_ev	8.7145
PM7_Back_Donation_Energy_ev	-1.091375
PM7_Electrophilicity_ev	8.698031181995189
OPENEYE_Name	2-benzyl-4,5-dihydro-1~{H}-imidazol-3-ium
SMILES	c1ccc(cc1)CC2=[NH+]CCN2
Canonical_SMILES	c1ccc(cc1)CC1=[NH]CCN1
InChI	1/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)/p+1/fC10H13N2/h11-12H/q+1
InChI_3D	1S/C10H13N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5,11-12H,6-8H2
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:m/E:m/rA:25nCCCCCCCCCCN+NHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s6s7;d7s8;s7s9;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s12;s11;/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;1.2948,-.4048,0;
Duplicates	DB00797_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00797_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00797_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00797_p7.sdf