CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184419_p7 (99141)

Formula C₇H₁₈N

MW 116.23

InChIKey SQGSVBHTFQOZDL-JXRIDSBNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 0.6158

PSA 16.61

MR 39.8224

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.09852

PM7_Total_Energy_ev -1283.30193

PM7_Electronic_Energy_ev -7033.76872

PM7_Dipole_Debye 1.37239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.732

PM7_LUMO_Energy_ev -3.821

PM7_COSMO_Area_square_ang 190.75

PM7_COSMO_Volue_cubic_ang 186.64

PM7_Electron_Affinity_ev 3.821

PM7_Ionization_Energy_ev 15.732

PM7_Energy_Gap_ev 11.911

PM7_Global_Hardness_ev 5.9555

PM7_Global_Softness_ev 0.16791201410460918

PM7_Chemical_Potential_ev -9.7765

PM7_Electronigativity_ev 9.7765

PM7_Back_Donation_Energy_ev -1.488875

PM7_Electrophilicity_ev 8.024511145159936

OPENEYE_Name isobutyl(propyl)ammonium

SMILES CCC[NH2+]CC(C)C

Canonical_SMILES CCC[NH2+]CC(C)C

InChI 1/C7H17N/c1-4-5-8-6-7(2)3/h7-8H,4-6H2,1-3H3/p+1/fC7H18N/h8H/q+1

InChI_3D 1S/C7H17N/c1-4-5-8-6-7(2)3/h7-8H,4-6H2,1-3H3/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(2,3)/F:m/E:m/rA:26nCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s2s3s6;s5s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;/rC:;1,5,0;0,6,0;0,1,0;0,2,0;0,4,0;0,5,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,4.5,0;1,5.5,0;1.5,5,0;-.5,6,0;0,6.5,0;.5,6,0;-.5,1,0;.5,1,0;.5,2,0;-.5,2,0;-.5,4,0;.5,4,0;-.5,5,0;.5,3,0;-.5,3,0;

Duplicates ChEBI184419_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184419_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184419_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184419_p7.sdf

Formula	C₇H₁₈N
MW	116.23
InChIKey	SQGSVBHTFQOZDL-JXRIDSBNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	0.6158
PSA	16.61
MR	39.8224
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.09852
PM7_Total_Energy_ev	-1283.30193
PM7_Electronic_Energy_ev	-7033.76872
PM7_Dipole_Debye	1.37239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.732
PM7_LUMO_Energy_ev	-3.821
PM7_COSMO_Area_square_ang	190.75
PM7_COSMO_Volue_cubic_ang	186.64
PM7_Electron_Affinity_ev	3.821
PM7_Ionization_Energy_ev	15.732
PM7_Energy_Gap_ev	11.911
PM7_Global_Hardness_ev	5.9555
PM7_Global_Softness_ev	0.16791201410460918
PM7_Chemical_Potential_ev	-9.7765
PM7_Electronigativity_ev	9.7765
PM7_Back_Donation_Energy_ev	-1.488875
PM7_Electrophilicity_ev	8.024511145159936
OPENEYE_Name	isobutyl(propyl)ammonium
SMILES	CCC[NH2+]CC(C)C
Canonical_SMILES	CCC[NH2+]CC(C)C
InChI	1/C7H17N/c1-4-5-8-6-7(2)3/h7-8H,4-6H2,1-3H3/p+1/fC7H18N/h8H/q+1
InChI_3D	1S/C7H17N/c1-4-5-8-6-7(2)3/h7-8H,4-6H2,1-3H3/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(2,3)/F:m/E:m/rA:26nCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s2s3s6;s5s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;/rC:;1,5,0;0,6,0;0,1,0;0,2,0;0,4,0;0,5,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,4.5,0;1,5.5,0;1.5,5,0;-.5,6,0;0,6.5,0;.5,6,0;-.5,1,0;.5,1,0;.5,2,0;-.5,2,0;-.5,4,0;.5,4,0;-.5,5,0;.5,3,0;-.5,3,0;
Duplicates	ChEBI184419_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184419_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184419_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184419_p7.sdf