CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36480_s0 (11854)

Formula C₁₅H₃₀

MW 210.4

InChIKey NOWQRWPUNHMSAF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 3

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 1

XLogP3 0

XLogP 7.16

logP 5.2751

PSA 0

MR 72.105

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.3714

PM7_Total_Energy_ev -2249.25407

PM7_Electronic_Energy_ev -17186.66505

PM7_Dipole_Debye 0.05653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.516

PM7_LUMO_Energy_ev 3.769

PM7_COSMO_Area_square_ang 291.68

PM7_COSMO_Volue_cubic_ang 328.65

PM7_Electron_Affinity_ev -3.769

PM7_Ionization_Energy_ev 10.516

PM7_Energy_Gap_ev 14.285

PM7_Global_Hardness_ev 7.1425

PM7_Global_Softness_ev 0.1400070003500175

PM7_Chemical_Potential_ev -3.3735

PM7_Electronigativity_ev 3.3735

PM7_Back_Donation_Energy_ev -1.785625

PM7_Electrophilicity_ev 0.7966749912495624

OPENEYE_Name 1-[(1~{R})-1,5-dimethylhexyl]-4-methyl-cyclohexane

SMILES C1CC(CCC1C)C(C)CCCC(C)C

Canonical_SMILES CC(CCC[C@H]([C@@H]1CC[C@H](CC1)C)C)C

InChI 1/C15H30/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h12-15H,5-11H2,1-4H3

InChI_3D 1S/C15H30/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h12-15H,5-11H2,1-4H3/t13-,14-,15-/m1/s1

AuxInfo 1/0/N:9,10,7,8,11,13,12,1,2,3,4,15,5,14,6/E:(1,2)(8,9)(10,11)/rA:45cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;s3s4;s5;;;;;s11;s11;s6s8s12;s9s10s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.1236,-1.3417,0;-.3627,3.9931,0;-4.4695,5.7636,0;-2.9399,7.0522,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-3.0604,5.6431,0;-1.1275,3.3488,0;-3.7047,6.4079,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.3221,2.3928,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-4.1473,5.3812,0;-4.7916,6.146,0;-4.8519,5.4414,0;-3.2621,7.4346,0;-2.6178,6.6698,0;-2.5575,7.3743,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-3.4428,5.321,0;-2.678,5.9652,0;-1.5099,3.0266,0;-4.0268,6.7903,0;

Duplicates ChEBI36480_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36480_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36480_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36480_s0.sdf

Formula	C₁₅H₃₀
MW	210.4
InChIKey	NOWQRWPUNHMSAF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	3
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	1
XLogP3	0
XLogP	7.16
logP	5.2751
PSA	0
MR	72.105
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.3714
PM7_Total_Energy_ev	-2249.25407
PM7_Electronic_Energy_ev	-17186.66505
PM7_Dipole_Debye	0.05653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.516
PM7_LUMO_Energy_ev	3.769
PM7_COSMO_Area_square_ang	291.68
PM7_COSMO_Volue_cubic_ang	328.65
PM7_Electron_Affinity_ev	-3.769
PM7_Ionization_Energy_ev	10.516
PM7_Energy_Gap_ev	14.285
PM7_Global_Hardness_ev	7.1425
PM7_Global_Softness_ev	0.1400070003500175
PM7_Chemical_Potential_ev	-3.3735
PM7_Electronigativity_ev	3.3735
PM7_Back_Donation_Energy_ev	-1.785625
PM7_Electrophilicity_ev	0.7966749912495624
OPENEYE_Name	1-[(1~{R})-1,5-dimethylhexyl]-4-methyl-cyclohexane
SMILES	C1CC(CCC1C)C(C)CCCC(C)C
Canonical_SMILES	CC(CCC[C@H]([C@@H]1CC[C@H](CC1)C)C)C
InChI	1/C15H30/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h12-15H,5-11H2,1-4H3
InChI_3D	1S/C15H30/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h12-15H,5-11H2,1-4H3/t13-,14-,15-/m1/s1
AuxInfo	1/0/N:9,10,7,8,11,13,12,1,2,3,4,15,5,14,6/E:(1,2)(8,9)(10,11)/rA:45cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;s3s4;s5;;;;;s11;s11;s6s8s12;s9s10s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.1236,-1.3417,0;-.3627,3.9931,0;-4.4695,5.7636,0;-2.9399,7.0522,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-3.0604,5.6431,0;-1.1275,3.3488,0;-3.7047,6.4079,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.3221,2.3928,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-4.1473,5.3812,0;-4.7916,6.146,0;-4.8519,5.4414,0;-3.2621,7.4346,0;-2.6178,6.6698,0;-2.5575,7.3743,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-3.4428,5.321,0;-2.678,5.9652,0;-1.5099,3.0266,0;-4.0268,6.7903,0;
Duplicates	ChEBI36480_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36480_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36480_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36480_s0.sdf