CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192451_p7 (106057)

Formula C₉H₁₆N

MW 138.23

InChIKey VPYJNCGUESNPMV-JSSZXKNKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 0.4293

PSA 4.44

MR 48.1087

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 190.14608

PM7_Total_Energy_ev -1499.35731

PM7_Electronic_Energy_ev -8529.21974

PM7_Dipole_Debye 0.51308

PM7_Point_Group C3

PM7_HOMO_Energy_ev -14.432

PM7_LUMO_Energy_ev -4.19

PM7_COSMO_Area_square_ang 209.64

PM7_COSMO_Volue_cubic_ang 215.83

PM7_Electron_Affinity_ev 4.19

PM7_Ionization_Energy_ev 14.432

PM7_Energy_Gap_ev 10.242

PM7_Global_Hardness_ev 5.121

PM7_Global_Softness_ev 0.19527436047646943

PM7_Chemical_Potential_ev -9.311

PM7_Electronigativity_ev 9.311

PM7_Back_Donation_Energy_ev -1.28025

PM7_Electrophilicity_ev 8.464628099980473

OPENEYE_Name triallylammonium

SMILES C=CC[NH+](CC=C)CC=C

Canonical_SMILES C=CC[NH+](CC=C)CC=C

InChI 1/C9H15N/c1-4-7-10(8-5-2)9-6-3/h4-6H,1-3,7-9H2/p+1/fC9H16N/h10H/q+1

InChI_3D 1S/C9H15N/c1-4-7-10(8-5-2)9-6-3/h4-6H,1-3,7-9H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3)(4,5,6)(7,8,9)/F:m/E:m/rA:26nCCCCCCCCCN+HHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s4;s5;s6;s7s8s9;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;.2679,3.7321,0;3.7321,-.2679,0;1,0,0;.2679,2.7321,0;3.7321,.7321,0;1.5,.866,0;1.134,2.2321,0;2.866,1.2321,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;-.1651,3.9821,0;.701,3.9821,0;3.299,-.5179,0;4.1651,-.5179,0;1.25,-.433,0;-.1651,2.4821,0;4.1651,.9821,0;1.933,.616,0;1.067,1.116,0;1.384,2.6651,0;.884,1.799,0;2.616,.799,0;3.116,1.6651,0;2.25,2.1651,0;

Duplicates ChEBI192451_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192451_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192451_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192451_p7.sdf

Formula	C₉H₁₆N
MW	138.23
InChIKey	VPYJNCGUESNPMV-JSSZXKNKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	0.4293
PSA	4.44
MR	48.1087
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	190.14608
PM7_Total_Energy_ev	-1499.35731
PM7_Electronic_Energy_ev	-8529.21974
PM7_Dipole_Debye	0.51308
PM7_Point_Group	C3
PM7_HOMO_Energy_ev	-14.432
PM7_LUMO_Energy_ev	-4.19
PM7_COSMO_Area_square_ang	209.64
PM7_COSMO_Volue_cubic_ang	215.83
PM7_Electron_Affinity_ev	4.19
PM7_Ionization_Energy_ev	14.432
PM7_Energy_Gap_ev	10.242
PM7_Global_Hardness_ev	5.121
PM7_Global_Softness_ev	0.19527436047646943
PM7_Chemical_Potential_ev	-9.311
PM7_Electronigativity_ev	9.311
PM7_Back_Donation_Energy_ev	-1.28025
PM7_Electrophilicity_ev	8.464628099980473
OPENEYE_Name	triallylammonium
SMILES	C=CC[NH+](CC=C)CC=C
Canonical_SMILES	C=CC[NH+](CC=C)CC=C
InChI	1/C9H15N/c1-4-7-10(8-5-2)9-6-3/h4-6H,1-3,7-9H2/p+1/fC9H16N/h10H/q+1
InChI_3D	1S/C9H15N/c1-4-7-10(8-5-2)9-6-3/h4-6H,1-3,7-9H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3)(4,5,6)(7,8,9)/F:m/E:m/rA:26nCCCCCCCCCN+HHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s4;s5;s6;s7s8s9;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;.2679,3.7321,0;3.7321,-.2679,0;1,0,0;.2679,2.7321,0;3.7321,.7321,0;1.5,.866,0;1.134,2.2321,0;2.866,1.2321,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;-.1651,3.9821,0;.701,3.9821,0;3.299,-.5179,0;4.1651,-.5179,0;1.25,-.433,0;-.1651,2.4821,0;4.1651,.9821,0;1.933,.616,0;1.067,1.116,0;1.384,2.6651,0;.884,1.799,0;2.616,.799,0;3.116,1.6651,0;2.25,2.1651,0;
Duplicates	ChEBI192451_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192451_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192451_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192451_p7.sdf