CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13238_s0_p0 (10966)

Formula C₇H₁₇N

MW 115.22

InChIKey VSRBKQFNFZQRBM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 1

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 2.46

logP 2.6142

PSA 26.02

MR 38.4704

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.27032

PM7_Total_Energy_ev -1276.33229

PM7_Electronic_Energy_ev -6738.9912

PM7_Dipole_Debye 2.06909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.517

PM7_LUMO_Energy_ev 3.606

PM7_COSMO_Area_square_ang 188.57

PM7_COSMO_Volue_cubic_ang 183.92

PM7_Electron_Affinity_ev -3.606

PM7_Ionization_Energy_ev 9.517

PM7_Energy_Gap_ev 13.123

PM7_Global_Hardness_ev 6.5615

PM7_Global_Softness_ev 0.15240417587441896

PM7_Chemical_Potential_ev -2.9555

PM7_Electronigativity_ev 2.9555

PM7_Back_Donation_Energy_ev -1.640375

PM7_Electrophilicity_ev 0.665623733140288

OPENEYE_Name (2~{R})-heptan-2-amine

SMILES CCCCCC(C)N

Canonical_SMILES CCCCC[C@H](N)C

InChI 1/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3

InChI_3D 1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3/t7-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/rA:25cCCCCCCCNHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s2s6;s7;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;/rC:;-2,4,0;0,1,0;0,2,0;0,3,0;0,4,0;-1,4,0;-1,5,0;.5,0,0;0,-.5,0;-.5,0,0;-2,3.5,0;-2,4.5,0;-2.5,4,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-1,3.5,0;-1.433,5.25,0;-.567,5.25,0;

Duplicates DB13238_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13238_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13238_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13238_s0_p0.sdf

Formula	C₇H₁₇N
MW	115.22
InChIKey	VSRBKQFNFZQRBM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	1
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	2.46
logP	2.6142
PSA	26.02
MR	38.4704
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.27032
PM7_Total_Energy_ev	-1276.33229
PM7_Electronic_Energy_ev	-6738.9912
PM7_Dipole_Debye	2.06909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.517
PM7_LUMO_Energy_ev	3.606
PM7_COSMO_Area_square_ang	188.57
PM7_COSMO_Volue_cubic_ang	183.92
PM7_Electron_Affinity_ev	-3.606
PM7_Ionization_Energy_ev	9.517
PM7_Energy_Gap_ev	13.123
PM7_Global_Hardness_ev	6.5615
PM7_Global_Softness_ev	0.15240417587441896
PM7_Chemical_Potential_ev	-2.9555
PM7_Electronigativity_ev	2.9555
PM7_Back_Donation_Energy_ev	-1.640375
PM7_Electrophilicity_ev	0.665623733140288
OPENEYE_Name	(2~{R})-heptan-2-amine
SMILES	CCCCCC(C)N
Canonical_SMILES	CCCCC[C@H](N)C
InChI	1/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3
InChI_3D	1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3/t7-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/rA:25cCCCCCCCNHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s2s6;s7;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;/rC:;-2,4,0;0,1,0;0,2,0;0,3,0;0,4,0;-1,4,0;-1,5,0;.5,0,0;0,-.5,0;-.5,0,0;-2,3.5,0;-2,4.5,0;-2.5,4,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-1,3.5,0;-1.433,5.25,0;-.567,5.25,0;
Duplicates	DB13238_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13238_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13238_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13238_s0_p0.sdf