CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03127 (3406)

Formula C₇H₉N₂

MW 121.16

InChIKey PXXJHWLDUBFPOL-VCJSVEPONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 1.9849

PSA 52.04

MR 38.6688

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.5179

PM7_Total_Energy_ev -1347.04205

PM7_Electronic_Energy_ev -6548.12581

PM7_Dipole_Debye 6.49067

PM7_Point_Group C2

PM7_HOMO_Energy_ev -13.856

PM7_LUMO_Energy_ev -4.947

PM7_COSMO_Area_square_ang 161.57

PM7_COSMO_Volue_cubic_ang 156.4

PM7_Electron_Affinity_ev 4.947

PM7_Ionization_Energy_ev 13.856

PM7_Energy_Gap_ev 8.909

PM7_Global_Hardness_ev 4.4545

PM7_Global_Softness_ev 0.22449208665394546

PM7_Chemical_Potential_ev -9.4015

PM7_Electronigativity_ev 9.4015

PM7_Back_Donation_Energy_ev -1.113625

PM7_Electrophilicity_ev 9.921225979346728

OPENEYE_Name [amino(phenyl)methylene]ammonium

SMILES c1ccc(cc1)C(=[NH2+])N

Canonical_SMILES NC(=[NH2])c1ccccc1

InChI 1/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)/p+1/fC7H9N2/h8-9H2/q+1

InChI_3D 1S/C7H9N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,8-9H2

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(2,3)(4,5)(8,9)/F:m/E:m/rA:18nCCCCCCCNN+HHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;-.866,4.2604,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,4.0104,0;-.866,4.7604,0;.866,4.7604,0;1.299,4.0104,0;

Duplicates DB03127

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03127.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03127.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03127.sdf

Formula	C₇H₉N₂
MW	121.16
InChIKey	PXXJHWLDUBFPOL-VCJSVEPONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	1.9849
PSA	52.04
MR	38.6688
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.5179
PM7_Total_Energy_ev	-1347.04205
PM7_Electronic_Energy_ev	-6548.12581
PM7_Dipole_Debye	6.49067
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-13.856
PM7_LUMO_Energy_ev	-4.947
PM7_COSMO_Area_square_ang	161.57
PM7_COSMO_Volue_cubic_ang	156.4
PM7_Electron_Affinity_ev	4.947
PM7_Ionization_Energy_ev	13.856
PM7_Energy_Gap_ev	8.909
PM7_Global_Hardness_ev	4.4545
PM7_Global_Softness_ev	0.22449208665394546
PM7_Chemical_Potential_ev	-9.4015
PM7_Electronigativity_ev	9.4015
PM7_Back_Donation_Energy_ev	-1.113625
PM7_Electrophilicity_ev	9.921225979346728
OPENEYE_Name	[amino(phenyl)methylene]ammonium
SMILES	c1ccc(cc1)C(=[NH2+])N
Canonical_SMILES	NC(=[NH2])c1ccccc1
InChI	1/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)/p+1/fC7H9N2/h8-9H2/q+1
InChI_3D	1S/C7H9N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,8-9H2
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(2,3)(4,5)(8,9)/F:m/E:m/rA:18nCCCCCCCNN+HHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;-.866,4.2604,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,4.0104,0;-.866,4.7604,0;.866,4.7604,0;1.299,4.0104,0;
Duplicates	DB03127
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03127.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03127.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03127.sdf