CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5712_p0 (2449)

Formula C₆H₁₅N

MW 101.19

InChIKey BMVXCPBXGZKUPN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 7

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 1.93

logP 2.2257

PSA 26.02

MR 33.6634

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.58686

PM7_Total_Energy_ev -1126.34582

PM7_Electronic_Energy_ev -5480.70734

PM7_Dipole_Debye 2.31541

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.595

PM7_LUMO_Energy_ev 3.457

PM7_COSMO_Area_square_ang 170.8

PM7_COSMO_Volue_cubic_ang 160.99

PM7_Electron_Affinity_ev -3.457

PM7_Ionization_Energy_ev 9.595

PM7_Energy_Gap_ev 13.052

PM7_Global_Hardness_ev 6.526

PM7_Global_Softness_ev 0.15323322096230463

PM7_Chemical_Potential_ev -3.069

PM7_Electronigativity_ev 3.069

PM7_Back_Donation_Energy_ev -1.6315

PM7_Electrophilicity_ev 0.7216335427520687

OPENEYE_Name hexan-1-amine

SMILES CCCCCCN

Canonical_SMILES CCCCCCN

InChI 1/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3

InChI_3D 1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3

AuxInfo 1/0/N:1,2,3,4,5,6,7/rA:22nCCCCCCNHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;.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;-.433,6.25,0;.433,6.25,0;

Duplicates ChEBI5712_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5712_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5712_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5712_p0.sdf

Formula	C₆H₁₅N
MW	101.19
InChIKey	BMVXCPBXGZKUPN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	7
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	1.93
logP	2.2257
PSA	26.02
MR	33.6634
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.58686
PM7_Total_Energy_ev	-1126.34582
PM7_Electronic_Energy_ev	-5480.70734
PM7_Dipole_Debye	2.31541
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.595
PM7_LUMO_Energy_ev	3.457
PM7_COSMO_Area_square_ang	170.8
PM7_COSMO_Volue_cubic_ang	160.99
PM7_Electron_Affinity_ev	-3.457
PM7_Ionization_Energy_ev	9.595
PM7_Energy_Gap_ev	13.052
PM7_Global_Hardness_ev	6.526
PM7_Global_Softness_ev	0.15323322096230463
PM7_Chemical_Potential_ev	-3.069
PM7_Electronigativity_ev	3.069
PM7_Back_Donation_Energy_ev	-1.6315
PM7_Electrophilicity_ev	0.7216335427520687
OPENEYE_Name	hexan-1-amine
SMILES	CCCCCCN
Canonical_SMILES	CCCCCCN
InChI	1/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
InChI_3D	1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
AuxInfo	1/0/N:1,2,3,4,5,6,7/rA:22nCCCCCCNHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;.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;-.433,6.25,0;.433,6.25,0;
Duplicates	ChEBI5712_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5712_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5712_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5712_p0.sdf