CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182628_p0 (97659)

Formula C₇H₁₇N

MW 115.22

InChIKey WJYIASZWHGOTOU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 8

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 2.42

logP 2.6158

PSA 26.02

MR 38.4704

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.29403

PM7_Total_Energy_ev -1276.20758

PM7_Electronic_Energy_ev -6579.86487

PM7_Dipole_Debye 2.0838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.514

PM7_LUMO_Energy_ev 3.515

PM7_COSMO_Area_square_ang 191.15

PM7_COSMO_Volue_cubic_ang 182.03

PM7_Electron_Affinity_ev -3.515

PM7_Ionization_Energy_ev 9.514

PM7_Energy_Gap_ev 13.029

PM7_Global_Hardness_ev 6.5145

PM7_Global_Softness_ev 0.15350372246526978

PM7_Chemical_Potential_ev -2.9995

PM7_Electronigativity_ev 2.9995

PM7_Back_Donation_Energy_ev -1.628625

PM7_Electrophilicity_ev 0.6905365146979814

OPENEYE_Name heptan-1-amine

SMILES CCCCCCCN

Canonical_SMILES CCCCCCCN

InChI 1/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3

InChI_3D 1S/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/rA:25nCCCCCCCNHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;-.5,5,0;.5,5,0;-.5,6,0;.5,6,0;-.433,7.25,0;.433,7.25,0;

Duplicates ChEBI182628_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182628_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182628_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182628_p0.sdf

Formula	C₇H₁₇N
MW	115.22
InChIKey	WJYIASZWHGOTOU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	8
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	2.42
logP	2.6158
PSA	26.02
MR	38.4704
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.29403
PM7_Total_Energy_ev	-1276.20758
PM7_Electronic_Energy_ev	-6579.86487
PM7_Dipole_Debye	2.0838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.514
PM7_LUMO_Energy_ev	3.515
PM7_COSMO_Area_square_ang	191.15
PM7_COSMO_Volue_cubic_ang	182.03
PM7_Electron_Affinity_ev	-3.515
PM7_Ionization_Energy_ev	9.514
PM7_Energy_Gap_ev	13.029
PM7_Global_Hardness_ev	6.5145
PM7_Global_Softness_ev	0.15350372246526978
PM7_Chemical_Potential_ev	-2.9995
PM7_Electronigativity_ev	2.9995
PM7_Back_Donation_Energy_ev	-1.628625
PM7_Electrophilicity_ev	0.6905365146979814
OPENEYE_Name	heptan-1-amine
SMILES	CCCCCCCN
Canonical_SMILES	CCCCCCCN
InChI	1/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3
InChI_3D	1S/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/rA:25nCCCCCCCNHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;-.5,5,0;.5,5,0;-.5,6,0;.5,6,0;-.433,7.25,0;.433,7.25,0;
Duplicates	ChEBI182628_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182628_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182628_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182628_p0.sdf