CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35194 (11494)

Formula C₅H₈

MW 68.12

InChIKey RRHGJUQNOFWUDK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 1

Unbranched_Chain 2

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 2.22

logP 1.7485

PSA 0

MR 25.201

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.49331

PM7_Total_Energy_ev -721.26705

PM7_Electronic_Energy_ev -2790.33095

PM7_Dipole_Debye 0.48308

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.385

PM7_LUMO_Energy_ev 0.147

PM7_COSMO_Area_square_ang 123.88

PM7_COSMO_Volue_cubic_ang 112.14

PM7_Electron_Affinity_ev -0.147

PM7_Ionization_Energy_ev 9.385

PM7_Energy_Gap_ev 9.532

PM7_Global_Hardness_ev 4.766

PM7_Global_Softness_ev 0.209819555182543

PM7_Chemical_Potential_ev -4.619

PM7_Electronigativity_ev 4.619

PM7_Back_Donation_Energy_ev -1.1915

PM7_Electrophilicity_ev 2.23826699538397

OPENEYE_Name isoprene

SMILES C=CC(=C)C

Canonical_SMILES C=CC(=C)C

InChI 1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3

InChI_3D 1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3

AuxInfo 1/0/N:1,2,5,3,4/rA:13nCCCCCHHHHHHHH/rB:;d1;d2s3;s4;s1;s1;s2;s2;s3;s5;s5;s5;/rC:;1,1.7321,0;1,0,0;1.5,.866,0;2.5,.866,0;-.25,-.433,0;-.25,.433,0;.5,1.7321,0;1.25,2.1651,0;1.25,-.433,0;2.5,1.366,0;3,.866,0;2.5,.366,0;

Duplicates ChEBI35194;ChEBI186868_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35194.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35194.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35194.sdf

Formula	C₅H₈
MW	68.12
InChIKey	RRHGJUQNOFWUDK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	1
Unbranched_Chain	2
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	2.22
logP	1.7485
PSA	0
MR	25.201
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.49331
PM7_Total_Energy_ev	-721.26705
PM7_Electronic_Energy_ev	-2790.33095
PM7_Dipole_Debye	0.48308
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.385
PM7_LUMO_Energy_ev	0.147
PM7_COSMO_Area_square_ang	123.88
PM7_COSMO_Volue_cubic_ang	112.14
PM7_Electron_Affinity_ev	-0.147
PM7_Ionization_Energy_ev	9.385
PM7_Energy_Gap_ev	9.532
PM7_Global_Hardness_ev	4.766
PM7_Global_Softness_ev	0.209819555182543
PM7_Chemical_Potential_ev	-4.619
PM7_Electronigativity_ev	4.619
PM7_Back_Donation_Energy_ev	-1.1915
PM7_Electrophilicity_ev	2.23826699538397
OPENEYE_Name	isoprene
SMILES	C=CC(=C)C
Canonical_SMILES	C=CC(=C)C
InChI	1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3
InChI_3D	1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3
AuxInfo	1/0/N:1,2,5,3,4/rA:13nCCCCCHHHHHHHH/rB:;d1;d2s3;s4;s1;s1;s2;s2;s3;s5;s5;s5;/rC:;1,1.7321,0;1,0,0;1.5,.866,0;2.5,.866,0;-.25,-.433,0;-.25,.433,0;.5,1.7321,0;1.25,2.1651,0;1.25,-.433,0;2.5,1.366,0;3,.866,0;2.5,.366,0;
Duplicates	ChEBI35194;ChEBI186868_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35194.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35194.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35194.sdf