CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35097_s0 (11486)

Formula C₁₀H₁₄

MW 134.22

InChIKey ZJMWRROPUADPEA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

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 4.09

logP 3.2001

PSA 0

MR 45.829

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.02953

PM7_Total_Energy_ev -1417.52792

PM7_Electronic_Energy_ev -7996.06737

PM7_Dipole_Debye 0.6377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.401

PM7_LUMO_Energy_ev 0.363

PM7_COSMO_Area_square_ang 188.67

PM7_COSMO_Volue_cubic_ang 197.03

PM7_Electron_Affinity_ev -0.363

PM7_Ionization_Energy_ev 9.401

PM7_Energy_Gap_ev 9.764

PM7_Global_Hardness_ev 4.882

PM7_Global_Softness_ev 0.20483408439164277

PM7_Chemical_Potential_ev -4.519

PM7_Electronigativity_ev 4.519

PM7_Back_Donation_Energy_ev -1.2205

PM7_Electrophilicity_ev 2.091495391233101

OPENEYE_Name [(1~{R})-1-methylpropyl]benzene

SMILES c1ccc(cc1)C(C)CC

Canonical_SMILES CC[C@H](c1ccccc1)C

InChI 1/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3

InChI_3D 1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m1/s1

AuxInfo 1/0/N:7,8,9,1,2,3,4,5,10,6/E:(5,6)(7,8)/rA:24cCCCCCCCCCCHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s6s8s9;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2,3.7604,0;-1,3.7604,0;1,3.7604,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2,4.2604,0;2,3.2604,0;2.5,3.7604,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;1,3.2604,0;1,4.2604,0;0,4.2604,0;

Duplicates ChEBI35097_s0;ChEBI39013;ChEBI39014

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35097_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35097_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35097_s0.sdf

Formula	C₁₀H₁₄
MW	134.22
InChIKey	ZJMWRROPUADPEA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
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	4.09
logP	3.2001
PSA	0
MR	45.829
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.02953
PM7_Total_Energy_ev	-1417.52792
PM7_Electronic_Energy_ev	-7996.06737
PM7_Dipole_Debye	0.6377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.401
PM7_LUMO_Energy_ev	0.363
PM7_COSMO_Area_square_ang	188.67
PM7_COSMO_Volue_cubic_ang	197.03
PM7_Electron_Affinity_ev	-0.363
PM7_Ionization_Energy_ev	9.401
PM7_Energy_Gap_ev	9.764
PM7_Global_Hardness_ev	4.882
PM7_Global_Softness_ev	0.20483408439164277
PM7_Chemical_Potential_ev	-4.519
PM7_Electronigativity_ev	4.519
PM7_Back_Donation_Energy_ev	-1.2205
PM7_Electrophilicity_ev	2.091495391233101
OPENEYE_Name	[(1~{R})-1-methylpropyl]benzene
SMILES	c1ccc(cc1)C(C)CC
Canonical_SMILES	CC[C@H](c1ccccc1)C
InChI	1/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChI_3D	1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m1/s1
AuxInfo	1/0/N:7,8,9,1,2,3,4,5,10,6/E:(5,6)(7,8)/rA:24cCCCCCCCCCCHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s6s8s9;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2,3.7604,0;-1,3.7604,0;1,3.7604,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2,4.2604,0;2,3.2604,0;2.5,3.7604,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;1,3.2604,0;1,4.2604,0;0,4.2604,0;
Duplicates	ChEBI35097_s0;ChEBI39013;ChEBI39014
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35097_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35097_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35097_s0.sdf