CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35060 (11463)

Formula C₉H₁₀

MW 118.18

InChIKey XYLMUPLGERFSHI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

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 3.41

logP 2.7197

PSA 0

MR 41.34

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.00337

PM7_Total_Energy_ev -1239.89505

PM7_Electronic_Energy_ev -6193.53467

PM7_Dipole_Debye 0.56588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.287

PM7_LUMO_Energy_ev -0.006

PM7_COSMO_Area_square_ang 169.57

PM7_COSMO_Volue_cubic_ang 167.43

PM7_Electron_Affinity_ev 0.006

PM7_Ionization_Energy_ev 9.287

PM7_Energy_Gap_ev 9.281

PM7_Global_Hardness_ev 4.6405

PM7_Global_Softness_ev 0.21549402004094387

PM7_Chemical_Potential_ev -4.6465

PM7_Electronigativity_ev 4.6465

PM7_Back_Donation_Energy_ev -1.160125

PM7_Electrophilicity_ev 2.3262538788923606

OPENEYE_Name isopropenylbenzene

SMILES c1ccc(cc1)C(=C)C

Canonical_SMILES CC(=C)c1ccccc1

InChI 1/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3

InChI_3D 1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3

AuxInfo 1/0/N:7,9,1,2,3,4,5,8,6/E:(4,5)(6,7)/rA:19nCCCCCCCCCHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;s8;s1;s2;s3;s4;s5;s7;s7;s9;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;0,3.0104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,4.0104,0;1.299,3.2604,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;

Duplicates ChEBI35060

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35060.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35060.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35060.sdf

Formula	C₉H₁₀
MW	118.18
InChIKey	XYLMUPLGERFSHI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
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	3.41
logP	2.7197
PSA	0
MR	41.34
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.00337
PM7_Total_Energy_ev	-1239.89505
PM7_Electronic_Energy_ev	-6193.53467
PM7_Dipole_Debye	0.56588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.287
PM7_LUMO_Energy_ev	-0.006
PM7_COSMO_Area_square_ang	169.57
PM7_COSMO_Volue_cubic_ang	167.43
PM7_Electron_Affinity_ev	0.006
PM7_Ionization_Energy_ev	9.287
PM7_Energy_Gap_ev	9.281
PM7_Global_Hardness_ev	4.6405
PM7_Global_Softness_ev	0.21549402004094387
PM7_Chemical_Potential_ev	-4.6465
PM7_Electronigativity_ev	4.6465
PM7_Back_Donation_Energy_ev	-1.160125
PM7_Electrophilicity_ev	2.3262538788923606
OPENEYE_Name	isopropenylbenzene
SMILES	c1ccc(cc1)C(=C)C
Canonical_SMILES	CC(=C)c1ccccc1
InChI	1/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3
InChI_3D	1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3
AuxInfo	1/0/N:7,9,1,2,3,4,5,8,6/E:(4,5)(6,7)/rA:19nCCCCCCCCCHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;s8;s1;s2;s3;s4;s5;s7;s7;s9;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;0,3.0104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,4.0104,0;1.299,3.2604,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;
Duplicates	ChEBI35060
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35060.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35060.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35060.sdf