CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48651 (14072)

Formula C₁₂H₁₆

MW 160.26

InChIKey OUCFBYVNDQNAHD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 5

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 4.48

logP 3.5037

PSA 0

MR 55.128

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.74695

PM7_Total_Energy_ev -1689.71319

PM7_Electronic_Energy_ev -10109.76524

PM7_Dipole_Debye 0.85577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev 0.367

PM7_COSMO_Area_square_ang 223.53

PM7_COSMO_Volue_cubic_ang 236.57

PM7_Electron_Affinity_ev -0.367

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 9.603

PM7_Global_Hardness_ev 4.8015

PM7_Global_Softness_ev 0.2082682495053629

PM7_Chemical_Potential_ev -4.4345

PM7_Electronigativity_ev 4.4345

PM7_Back_Donation_Energy_ev -1.200375

PM7_Electrophilicity_ev 2.047775721128814

OPENEYE_Name 1-methyl-2-pent-4-enyl-benzene

SMILES c1ccc(c(c1)C)CCCC=C

Canonical_SMILES C=CCCCc1ccccc1C

InChI 1/C12H16/c1-3-4-5-9-12-10-7-6-8-11(12)2/h3,6-8,10H,1,4-5,9H2,2H3

InChI_3D 1S/C12H16/c1-3-4-5-9-12-10-7-6-8-11(12)2/h3,6-8,10H,1,4-5,9H2,2H3

AuxInfo 1/0/N:7,9,8,11,12,1,2,3,10,4,5,6/rA:28nCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s5;s6;s8;s10s11;s1;s2;s3;s4;s7;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,6.5104,0;0,6.0104,0;2.3856,2.3732,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.866,7.0104,0;1.299,6.2604,0;-.433,6.2604,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,4.0104,0;.5,4.0104,0;

Duplicates ChEBI48651

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48651.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48651.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48651.sdf

Formula	C₁₂H₁₆
MW	160.26
InChIKey	OUCFBYVNDQNAHD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	5
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	4.48
logP	3.5037
PSA	0
MR	55.128
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.74695
PM7_Total_Energy_ev	-1689.71319
PM7_Electronic_Energy_ev	-10109.76524
PM7_Dipole_Debye	0.85577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	0.367
PM7_COSMO_Area_square_ang	223.53
PM7_COSMO_Volue_cubic_ang	236.57
PM7_Electron_Affinity_ev	-0.367
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	9.603
PM7_Global_Hardness_ev	4.8015
PM7_Global_Softness_ev	0.2082682495053629
PM7_Chemical_Potential_ev	-4.4345
PM7_Electronigativity_ev	4.4345
PM7_Back_Donation_Energy_ev	-1.200375
PM7_Electrophilicity_ev	2.047775721128814
OPENEYE_Name	1-methyl-2-pent-4-enyl-benzene
SMILES	c1ccc(c(c1)C)CCCC=C
Canonical_SMILES	C=CCCCc1ccccc1C
InChI	1/C12H16/c1-3-4-5-9-12-10-7-6-8-11(12)2/h3,6-8,10H,1,4-5,9H2,2H3
InChI_3D	1S/C12H16/c1-3-4-5-9-12-10-7-6-8-11(12)2/h3,6-8,10H,1,4-5,9H2,2H3
AuxInfo	1/0/N:7,9,8,11,12,1,2,3,10,4,5,6/rA:28nCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s5;s6;s8;s10s11;s1;s2;s3;s4;s7;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,6.5104,0;0,6.0104,0;2.3856,2.3732,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.866,7.0104,0;1.299,6.2604,0;-.433,6.2604,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,4.0104,0;.5,4.0104,0;
Duplicates	ChEBI48651
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48651.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48651.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48651.sdf