CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182628_p7 (97660)

Formula C₇H₁₈N

MW 116.23

InChIKey WJYIASZWHGOTOU-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 5

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 1.1987

PSA 27.64

MR 39.7281

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.18218

PM7_Total_Energy_ev -1283.09454

PM7_Electronic_Energy_ev -6787.68283

PM7_Dipole_Debye 18.14302

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.542

PM7_LUMO_Energy_ev -4.044

PM7_COSMO_Area_square_ang 193.68

PM7_COSMO_Volue_cubic_ang 184.33

PM7_Electron_Affinity_ev 4.044

PM7_Ionization_Energy_ev 13.542

PM7_Energy_Gap_ev 9.498

PM7_Global_Hardness_ev 4.749

PM7_Global_Softness_ev 0.2105706464518846

PM7_Chemical_Potential_ev -8.793

PM7_Electronigativity_ev 8.793

PM7_Back_Donation_Energy_ev -1.18725

PM7_Electrophilicity_ev 8.140329437776375

OPENEYE_Name heptylammonium

SMILES CCCCCCC[NH3+]

Canonical_SMILES CCCCCCC[NH3+]

InChI 1/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3/p+1/fC7H18N/h8H/q+1

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/F:m/rA:26nCCCCCCCN+HHHHHHHHHHHHHHHHHH/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;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;-.5,7,0;.5,7,0;0,7.5,0;

Duplicates ChEBI182628_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182628_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182628_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182628_p7.sdf

Formula	C₇H₁₈N
MW	116.23
InChIKey	WJYIASZWHGOTOU-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	5
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	1.1987
PSA	27.64
MR	39.7281
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.18218
PM7_Total_Energy_ev	-1283.09454
PM7_Electronic_Energy_ev	-6787.68283
PM7_Dipole_Debye	18.14302
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.542
PM7_LUMO_Energy_ev	-4.044
PM7_COSMO_Area_square_ang	193.68
PM7_COSMO_Volue_cubic_ang	184.33
PM7_Electron_Affinity_ev	4.044
PM7_Ionization_Energy_ev	13.542
PM7_Energy_Gap_ev	9.498
PM7_Global_Hardness_ev	4.749
PM7_Global_Softness_ev	0.2105706464518846
PM7_Chemical_Potential_ev	-8.793
PM7_Electronigativity_ev	8.793
PM7_Back_Donation_Energy_ev	-1.18725
PM7_Electrophilicity_ev	8.140329437776375
OPENEYE_Name	heptylammonium
SMILES	CCCCCCC[NH3+]
Canonical_SMILES	CCCCCCC[NH3+]
InChI	1/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3/p+1/fC7H18N/h8H/q+1
InChI_3D	1S/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/F:m/rA:26nCCCCCCCN+HHHHHHHHHHHHHHHHHH/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;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;-.5,7,0;.5,7,0;0,7.5,0;
Duplicates	ChEBI182628_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182628_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182628_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182628_p7.sdf