CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02435 (2705)

Formula C₇H₁₆N

MW 114.21

InChIKey AVKNGPAMCBSNSO-GGMUOWPHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 24

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 1.81

logP 0.8086

PSA 27.64

MR 37.6141

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.61216

PM7_Total_Energy_ev -1256.05808

PM7_Electronic_Energy_ev -6998.00016

PM7_Dipole_Debye 11.67796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.308

PM7_LUMO_Energy_ev -3.906

PM7_COSMO_Area_square_ang 166.6

PM7_COSMO_Volue_cubic_ang 168.27

PM7_Electron_Affinity_ev 3.906

PM7_Ionization_Energy_ev 14.308

PM7_Energy_Gap_ev 10.402

PM7_Global_Hardness_ev 5.201

PM7_Global_Softness_ev 0.19227071716977504

PM7_Chemical_Potential_ev -9.107

PM7_Electronigativity_ev 9.107

PM7_Back_Donation_Energy_ev -1.30025

PM7_Electrophilicity_ev 7.973221399730821

OPENEYE_Name cyclohexylmethylammonium

SMILES C1CCC(CC1)C[NH3+]

Canonical_SMILES [NH3+]CC1CCCCC1

InChI 1/C7H15N/c8-6-7-4-2-1-3-5-7/h7H,1-6,8H2/p+1/fC7H16N/h8H/q+1

InChI_3D 1S/C7H15N/c8-6-7-4-2-1-3-5-7/h7H,1-6,8H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,7,6,8/E:(2,3)(4,5)/F:m/E:m/rA:24nCCCCCCCN+HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;-1.7718,4.1135,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;

Duplicates DB02435

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02435.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02435.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02435.sdf

Formula	C₇H₁₆N
MW	114.21
InChIKey	AVKNGPAMCBSNSO-GGMUOWPHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	24
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	1.81
logP	0.8086
PSA	27.64
MR	37.6141
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.61216
PM7_Total_Energy_ev	-1256.05808
PM7_Electronic_Energy_ev	-6998.00016
PM7_Dipole_Debye	11.67796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.308
PM7_LUMO_Energy_ev	-3.906
PM7_COSMO_Area_square_ang	166.6
PM7_COSMO_Volue_cubic_ang	168.27
PM7_Electron_Affinity_ev	3.906
PM7_Ionization_Energy_ev	14.308
PM7_Energy_Gap_ev	10.402
PM7_Global_Hardness_ev	5.201
PM7_Global_Softness_ev	0.19227071716977504
PM7_Chemical_Potential_ev	-9.107
PM7_Electronigativity_ev	9.107
PM7_Back_Donation_Energy_ev	-1.30025
PM7_Electrophilicity_ev	7.973221399730821
OPENEYE_Name	cyclohexylmethylammonium
SMILES	C1CCC(CC1)C[NH3+]
Canonical_SMILES	[NH3+]CC1CCCCC1
InChI	1/C7H15N/c8-6-7-4-2-1-3-5-7/h7H,1-6,8H2/p+1/fC7H16N/h8H/q+1
InChI_3D	1S/C7H15N/c8-6-7-4-2-1-3-5-7/h7H,1-6,8H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,7,6,8/E:(2,3)(4,5)/F:m/E:m/rA:24nCCCCCCCN+HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;-1.7718,4.1135,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;
Duplicates	DB02435
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02435.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02435.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02435.sdf