CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7728_p0 (3448)

Formula C₈H₁₉N

MW 129.24

InChIKey IOQPZZOEVPZRBK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 9

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 2.92

logP 3.0059

PSA 26.02

MR 43.2774

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.28222

PM7_Total_Energy_ev -1426.16808

PM7_Electronic_Energy_ev -7737.91206

PM7_Dipole_Debye 2.06153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.514

PM7_LUMO_Energy_ev 3.514

PM7_COSMO_Area_square_ang 211.22

PM7_COSMO_Volue_cubic_ang 204.73

PM7_Electron_Affinity_ev -3.514

PM7_Ionization_Energy_ev 9.514

PM7_Energy_Gap_ev 13.028

PM7_Global_Hardness_ev 6.514

PM7_Global_Softness_ev 0.15351550506601166

PM7_Chemical_Potential_ev -3

PM7_Electronigativity_ev 3

PM7_Back_Donation_Energy_ev -1.6285

PM7_Electrophilicity_ev 0.6908197727970525

OPENEYE_Name octan-1-amine

SMILES CCCCCCCCN

Canonical_SMILES CCCCCCCCN

InChI 1/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3

InChI_3D 1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/rA:28nCCCCCCCCNHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;0,8,0;.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;-.5,7,0;.5,7,0;-.433,8.25,0;.433,8.25,0;

Duplicates ChEBI7728_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7728_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7728_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7728_p0.sdf

Formula	C₈H₁₉N
MW	129.24
InChIKey	IOQPZZOEVPZRBK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	9
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	2.92
logP	3.0059
PSA	26.02
MR	43.2774
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.28222
PM7_Total_Energy_ev	-1426.16808
PM7_Electronic_Energy_ev	-7737.91206
PM7_Dipole_Debye	2.06153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.514
PM7_LUMO_Energy_ev	3.514
PM7_COSMO_Area_square_ang	211.22
PM7_COSMO_Volue_cubic_ang	204.73
PM7_Electron_Affinity_ev	-3.514
PM7_Ionization_Energy_ev	9.514
PM7_Energy_Gap_ev	13.028
PM7_Global_Hardness_ev	6.514
PM7_Global_Softness_ev	0.15351550506601166
PM7_Chemical_Potential_ev	-3
PM7_Electronigativity_ev	3
PM7_Back_Donation_Energy_ev	-1.6285
PM7_Electrophilicity_ev	0.6908197727970525
OPENEYE_Name	octan-1-amine
SMILES	CCCCCCCCN
Canonical_SMILES	CCCCCCCCN
InChI	1/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3
InChI_3D	1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/rA:28nCCCCCCCCNHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;0,8,0;.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;-.5,7,0;.5,7,0;-.433,8.25,0;.433,8.25,0;
Duplicates	ChEBI7728_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7728_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7728_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7728_p0.sdf