CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04996_m6_p0 (5307)

Formula C₆H₁₃N

MW 99.18

InChIKey PAFZNILMFXTMIY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 1.9781

PSA 26.02

MR 31.5494

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.46735

PM7_Total_Energy_ev -1099.29081

PM7_Electronic_Energy_ev -5571.72468

PM7_Dipole_Debye 2.12829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.497

PM7_LUMO_Energy_ev 3.458

PM7_COSMO_Area_square_ang 146.82

PM7_COSMO_Volue_cubic_ang 145.06

PM7_Electron_Affinity_ev -3.458

PM7_Ionization_Energy_ev 9.497

PM7_Energy_Gap_ev 12.955

PM7_Global_Hardness_ev 6.4775

PM7_Global_Softness_ev 0.1543805480509456

PM7_Chemical_Potential_ev -3.0195

PM7_Electronigativity_ev 3.0195

PM7_Back_Donation_Energy_ev -1.619375

PM7_Electrophilicity_ev 0.7037730798919336

OPENEYE_Name cyclohexanamine

SMILES C1CCC(CC1)N

Canonical_SMILES NC1CCCCC1

InChI 1/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2

InChI_3D 1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(2,3)(4,5)/rA:20nCCCCCCNHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;.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;-.9574,3.8189,0;-1.6197,3.261,0;

Duplicates DB04996_m6_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04996_m6_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04996_m6_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04996_m6_p0.sdf

Formula	C₆H₁₃N
MW	99.18
InChIKey	PAFZNILMFXTMIY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	1.9781
PSA	26.02
MR	31.5494
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.46735
PM7_Total_Energy_ev	-1099.29081
PM7_Electronic_Energy_ev	-5571.72468
PM7_Dipole_Debye	2.12829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.497
PM7_LUMO_Energy_ev	3.458
PM7_COSMO_Area_square_ang	146.82
PM7_COSMO_Volue_cubic_ang	145.06
PM7_Electron_Affinity_ev	-3.458
PM7_Ionization_Energy_ev	9.497
PM7_Energy_Gap_ev	12.955
PM7_Global_Hardness_ev	6.4775
PM7_Global_Softness_ev	0.1543805480509456
PM7_Chemical_Potential_ev	-3.0195
PM7_Electronigativity_ev	3.0195
PM7_Back_Donation_Energy_ev	-1.619375
PM7_Electrophilicity_ev	0.7037730798919336
OPENEYE_Name	cyclohexanamine
SMILES	C1CCC(CC1)N
Canonical_SMILES	NC1CCCCC1
InChI	1/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2
InChI_3D	1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(2,3)(4,5)/rA:20nCCCCCCNHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;.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;-.9574,3.8189,0;-1.6197,3.261,0;
Duplicates	DB04996_m6_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04996_m6_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04996_m6_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04996_m6_p0.sdf