CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02464_p7 (2736)

Formula C₇H₁₀N

MW 108.16

InChIKey WGQKYBSKWIADBV-NRGKAYHUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 0.4285

PSA 27.64

MR 35.3731

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.51201

PM7_Total_Energy_ev -1174.02317

PM7_Electronic_Energy_ev -5644.92519

PM7_Dipole_Debye 10.0423

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.552

PM7_LUMO_Energy_ev -4.32

PM7_COSMO_Area_square_ang 154.89

PM7_COSMO_Volue_cubic_ang 148.39

PM7_Electron_Affinity_ev 4.32

PM7_Ionization_Energy_ev 13.552

PM7_Energy_Gap_ev 9.232

PM7_Global_Hardness_ev 4.616

PM7_Global_Softness_ev 0.21663778162911612

PM7_Chemical_Potential_ev -8.936

PM7_Electronigativity_ev 8.936

PM7_Back_Donation_Energy_ev -1.154

PM7_Electrophilicity_ev 8.649490467937609

OPENEYE_Name benzylammonium

SMILES c1ccc(cc1)C[NH3+]

Canonical_SMILES [NH3+]Cc1ccccc1

InChI 1/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2/p+1/fC7H10N/h8H/q+1

InChI_3D 1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,7,6,8/E:(2,3)(4,5)/F:m/E:m/rA:18nCCCCCCCN+HHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s1;s2;s3;s4;s5;s7;s7;s8;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;

Duplicates DB02464_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02464_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02464_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02464_p7.sdf

Formula	C₇H₁₀N
MW	108.16
InChIKey	WGQKYBSKWIADBV-NRGKAYHUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	0.4285
PSA	27.64
MR	35.3731
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.51201
PM7_Total_Energy_ev	-1174.02317
PM7_Electronic_Energy_ev	-5644.92519
PM7_Dipole_Debye	10.0423
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.552
PM7_LUMO_Energy_ev	-4.32
PM7_COSMO_Area_square_ang	154.89
PM7_COSMO_Volue_cubic_ang	148.39
PM7_Electron_Affinity_ev	4.32
PM7_Ionization_Energy_ev	13.552
PM7_Energy_Gap_ev	9.232
PM7_Global_Hardness_ev	4.616
PM7_Global_Softness_ev	0.21663778162911612
PM7_Chemical_Potential_ev	-8.936
PM7_Electronigativity_ev	8.936
PM7_Back_Donation_Energy_ev	-1.154
PM7_Electrophilicity_ev	8.649490467937609
OPENEYE_Name	benzylammonium
SMILES	c1ccc(cc1)C[NH3+]
Canonical_SMILES	[NH3+]Cc1ccccc1
InChI	1/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2/p+1/fC7H10N/h8H/q+1
InChI_3D	1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,7,6,8/E:(2,3)(4,5)/F:m/E:m/rA:18nCCCCCCCN+HHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s1;s2;s3;s4;s5;s7;s7;s8;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;
Duplicates	DB02464_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02464_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02464_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02464_p7.sdf