CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186747 (101243)

Formula C₇H₁₄

MW 98.19

InChIKey ZGEGCLOFRBLKSE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 2.7527

PSA 0

MR 35.289

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.49552

PM7_Total_Energy_ev -1048.88452

PM7_Electronic_Energy_ev -5049.06669

PM7_Dipole_Debye 0.55116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.101

PM7_LUMO_Energy_ev 1.107

PM7_COSMO_Area_square_ang 171.9

PM7_COSMO_Volue_cubic_ang 161.05

PM7_Electron_Affinity_ev -1.107

PM7_Ionization_Energy_ev 10.101

PM7_Energy_Gap_ev 11.208

PM7_Global_Hardness_ev 5.604

PM7_Global_Softness_ev 0.17844396859386152

PM7_Chemical_Potential_ev -4.497

PM7_Electronigativity_ev 4.497

PM7_Back_Donation_Energy_ev -1.401

PM7_Electrophilicity_ev 1.8043369914346894

OPENEYE_Name hept-1-ene

SMILES C=CCCCCC

Canonical_SMILES CCCCCC=C

InChI 1/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3

InChI_3D 1S/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3

AuxInfo 1/0/N:1,3,2,5,4,7,6/rA:21nCCCCCCCHHHHHHHHHHHHHH/rB:d1;;s2;s3;s4;s5s6;s1;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;1,0,0;3.5,4.3301,0;1.5,.866,0;3,3.4641,0;2,1.7321,0;2.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;3.933,4.0801,0;3.067,4.5801,0;3.75,4.7631,0;1.067,1.116,0;1.933,.616,0;3.433,3.2141,0;2.567,3.7141,0;1.567,1.9821,0;2.433,1.4821,0;2.933,2.3481,0;2.067,2.8481,0;

Duplicates ChEBI186747

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186747.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186747.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186747.sdf

Formula	C₇H₁₄
MW	98.19
InChIKey	ZGEGCLOFRBLKSE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	2.7527
PSA	0
MR	35.289
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.49552
PM7_Total_Energy_ev	-1048.88452
PM7_Electronic_Energy_ev	-5049.06669
PM7_Dipole_Debye	0.55116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.101
PM7_LUMO_Energy_ev	1.107
PM7_COSMO_Area_square_ang	171.9
PM7_COSMO_Volue_cubic_ang	161.05
PM7_Electron_Affinity_ev	-1.107
PM7_Ionization_Energy_ev	10.101
PM7_Energy_Gap_ev	11.208
PM7_Global_Hardness_ev	5.604
PM7_Global_Softness_ev	0.17844396859386152
PM7_Chemical_Potential_ev	-4.497
PM7_Electronigativity_ev	4.497
PM7_Back_Donation_Energy_ev	-1.401
PM7_Electrophilicity_ev	1.8043369914346894
OPENEYE_Name	hept-1-ene
SMILES	C=CCCCCC
Canonical_SMILES	CCCCCC=C
InChI	1/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3
InChI_3D	1S/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3
AuxInfo	1/0/N:1,3,2,5,4,7,6/rA:21nCCCCCCCHHHHHHHHHHHHHH/rB:d1;;s2;s3;s4;s5s6;s1;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;1,0,0;3.5,4.3301,0;1.5,.866,0;3,3.4641,0;2,1.7321,0;2.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;3.933,4.0801,0;3.067,4.5801,0;3.75,4.7631,0;1.067,1.116,0;1.933,.616,0;3.433,3.2141,0;2.567,3.7141,0;1.567,1.9821,0;2.433,1.4821,0;2.933,2.3481,0;2.067,2.8481,0;
Duplicates	ChEBI186747
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186747.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186747.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186747.sdf