CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10577 (4759)

Formula C₁₀H₁₆

MW 136.24

InChIKey YKFLAYDHMOASIY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

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 2.98

logP 3.3089

PSA 0

MR 47.122

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.92657

PM7_Total_Energy_ev -1444.44929

PM7_Electronic_Energy_ev -8354.3796

PM7_Dipole_Debye 0.13633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev 1.323

PM7_COSMO_Area_square_ang 196.44

PM7_COSMO_Volue_cubic_ang 202.1

PM7_Electron_Affinity_ev -1.323

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 10.167

PM7_Global_Hardness_ev 5.0835

PM7_Global_Softness_ev 0.1967148618078096

PM7_Chemical_Potential_ev -3.7605

PM7_Electronigativity_ev 3.7605

PM7_Back_Donation_Energy_ev -1.270875

PM7_Electrophilicity_ev 1.3909078636766008

OPENEYE_Name 1-isopropyl-4-methyl-cyclohexa-1,4-diene

SMILES C1=C(CC=C(C1)C(C)C)C

Canonical_SMILES CC1=CCC(=CC1)C(C)C

InChI 1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3

InChI_3D 1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3

AuxInfo 1/0/N:8,9,7,1,5,6,2,10,3,4/E:(1,2)/rA:26nCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;d1;d2;s2s3;s1s4;s3;;;s4s8s9;s1;s2;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:.8675,1.5129,0;.8675,-.4975,0;0,1.0052,0;1.735,0,0;;1.735,1.0052,0;-.8675,1.5026,0;3.7505,-.0119,0;2.748,-1.7425,0;3.2493,-.8772,0;.8675,2.0129,0;.8675,-.9975,0;-.1701,-.4702,0;-.4925,.0863,0;1.9079,1.4744,0;2.2272,.9174,0;-1.1162,1.0689,0;-.6188,1.9364,0;-1.3012,1.7514,0;3.3179,.2387,0;4.1832,-.2625,0;4.0012,.4208,0;3.1807,-1.9931,0;2.4974,-2.1751,0;2.3154,-1.4919,0;3.6819,-1.1278,0;

Duplicates ChEBI10577

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10577.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10577.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10577.sdf

Formula	C₁₀H₁₆
MW	136.24
InChIKey	YKFLAYDHMOASIY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
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	2.98
logP	3.3089
PSA	0
MR	47.122
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.92657
PM7_Total_Energy_ev	-1444.44929
PM7_Electronic_Energy_ev	-8354.3796
PM7_Dipole_Debye	0.13633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	1.323
PM7_COSMO_Area_square_ang	196.44
PM7_COSMO_Volue_cubic_ang	202.1
PM7_Electron_Affinity_ev	-1.323
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	10.167
PM7_Global_Hardness_ev	5.0835
PM7_Global_Softness_ev	0.1967148618078096
PM7_Chemical_Potential_ev	-3.7605
PM7_Electronigativity_ev	3.7605
PM7_Back_Donation_Energy_ev	-1.270875
PM7_Electrophilicity_ev	1.3909078636766008
OPENEYE_Name	1-isopropyl-4-methyl-cyclohexa-1,4-diene
SMILES	C1=C(CC=C(C1)C(C)C)C
Canonical_SMILES	CC1=CCC(=CC1)C(C)C
InChI	1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3
InChI_3D	1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3
AuxInfo	1/0/N:8,9,7,1,5,6,2,10,3,4/E:(1,2)/rA:26nCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;d1;d2;s2s3;s1s4;s3;;;s4s8s9;s1;s2;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:.8675,1.5129,0;.8675,-.4975,0;0,1.0052,0;1.735,0,0;;1.735,1.0052,0;-.8675,1.5026,0;3.7505,-.0119,0;2.748,-1.7425,0;3.2493,-.8772,0;.8675,2.0129,0;.8675,-.9975,0;-.1701,-.4702,0;-.4925,.0863,0;1.9079,1.4744,0;2.2272,.9174,0;-1.1162,1.0689,0;-.6188,1.9364,0;-1.3012,1.7514,0;3.3179,.2387,0;4.1832,-.2625,0;4.0012,.4208,0;3.1807,-1.9931,0;2.4974,-2.1751,0;2.3154,-1.4919,0;3.6819,-1.1278,0;
Duplicates	ChEBI10577
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10577.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10577.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10577.sdf