CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01802_p0 (2027)

Formula C₉H₁₇N

MW 139.24

InChIKey LDFVYCXKPXXSNO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 2.0468

PSA 3.24

MR 45.685

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.31461

PM7_Total_Energy_ev -1521.09484

PM7_Electronic_Energy_ev -9011.67678

PM7_Dipole_Debye 1.76821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.577

PM7_LUMO_Energy_ev 1.393

PM7_COSMO_Area_square_ang 196.04

PM7_COSMO_Volue_cubic_ang 204.92

PM7_Electron_Affinity_ev -1.393

PM7_Ionization_Energy_ev 8.577

PM7_Energy_Gap_ev 9.97

PM7_Global_Hardness_ev 4.985

PM7_Global_Softness_ev 0.20060180541624875

PM7_Chemical_Potential_ev -3.592

PM7_Electronigativity_ev 3.592

PM7_Back_Donation_Energy_ev -1.24625

PM7_Electrophilicity_ev 1.2941287863590771

OPENEYE_Name (1~{R})-~{N},~{N},4-trimethylcyclohex-3-en-1-amine

SMILES C1=C(CCC(C1)N(C)C)C

Canonical_SMILES CC1=CC[C@@H](CC1)N(C)C

InChI 1/C9H17N/c1-8-4-6-9(7-5-8)10(2)3/h4,9H,5-7H2,1-3H3

InChI_3D 1S/C9H17N/c1-8-4-6-9(7-5-8)10(2)3/h4,9H,5-7H2,1-3H3/t9-/m0/s1

AuxInfo 1/0/N:7,8,9,1,4,3,5,2,6,10/E:(2,3)/rA:27cCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;s3s5;s2;;;s6s8s9;s1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-2.112,3.1732,0;-.7873,4.2891,0;-1.1275,3.3488,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-2.1998,3.6654,0;-2.0242,2.6809,0;-2.6042,3.0854,0;-1.2575,4.4592,0;-.3172,4.119,0;-.6173,4.7593,0;

Duplicates DB01802_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01802_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01802_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01802_p0.sdf

Formula	C₉H₁₇N
MW	139.24
InChIKey	LDFVYCXKPXXSNO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	2.0468
PSA	3.24
MR	45.685
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.31461
PM7_Total_Energy_ev	-1521.09484
PM7_Electronic_Energy_ev	-9011.67678
PM7_Dipole_Debye	1.76821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.577
PM7_LUMO_Energy_ev	1.393
PM7_COSMO_Area_square_ang	196.04
PM7_COSMO_Volue_cubic_ang	204.92
PM7_Electron_Affinity_ev	-1.393
PM7_Ionization_Energy_ev	8.577
PM7_Energy_Gap_ev	9.97
PM7_Global_Hardness_ev	4.985
PM7_Global_Softness_ev	0.20060180541624875
PM7_Chemical_Potential_ev	-3.592
PM7_Electronigativity_ev	3.592
PM7_Back_Donation_Energy_ev	-1.24625
PM7_Electrophilicity_ev	1.2941287863590771
OPENEYE_Name	(1~{R})-~{N},~{N},4-trimethylcyclohex-3-en-1-amine
SMILES	C1=C(CCC(C1)N(C)C)C
Canonical_SMILES	CC1=CC[C@@H](CC1)N(C)C
InChI	1/C9H17N/c1-8-4-6-9(7-5-8)10(2)3/h4,9H,5-7H2,1-3H3
InChI_3D	1S/C9H17N/c1-8-4-6-9(7-5-8)10(2)3/h4,9H,5-7H2,1-3H3/t9-/m0/s1
AuxInfo	1/0/N:7,8,9,1,4,3,5,2,6,10/E:(2,3)/rA:27cCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;s3s5;s2;;;s6s8s9;s1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-2.112,3.1732,0;-.7873,4.2891,0;-1.1275,3.3488,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-2.1998,3.6654,0;-2.0242,2.6809,0;-2.6042,3.0854,0;-1.2575,4.4592,0;-.3172,4.119,0;-.6173,4.7593,0;
Duplicates	DB01802_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01802_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01802_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01802_p0.sdf