CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08127 (7681)

Formula C₁₅H₂₄

MW 204.35

InChIKey KUEVAPFABUUVHS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 2

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 1

XLogP3 0

XLogP 5.18

logP 5.0354

PSA 0

MR 70.423

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.92743

PM7_Total_Energy_ev -2166.64333

PM7_Electronic_Energy_ev -15695.01326

PM7_Dipole_Debye 0.28288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.521

PM7_LUMO_Energy_ev 0.387

PM7_COSMO_Area_square_ang 271.66

PM7_COSMO_Volue_cubic_ang 306.13

PM7_Electron_Affinity_ev -0.387

PM7_Ionization_Energy_ev 8.521

PM7_Energy_Gap_ev 8.908

PM7_Global_Hardness_ev 4.454

PM7_Global_Softness_ev 0.224517287831163

PM7_Chemical_Potential_ev -4.067

PM7_Electronigativity_ev 4.067

PM7_Back_Donation_Energy_ev -1.1135

PM7_Electrophilicity_ev 1.8568128648405928

OPENEYE_Name 1,3,3-trimethyl-2-[(1~{E},3~{E})-3-methylpenta-1,3-dienyl]cyclohexene

SMILES C1(=C(CCCC1(C)C)C)C=CC(=CC)C

Canonical_SMILES C/C=C(/C=C/C1=C(C)CCCC1(C)C)C

InChI 1/C15H24/c1-6-12(2)9-10-14-13(3)8-7-11-15(14,4)5/h6,9-10H,7-8,11H2,1-5H3

InChI_3D 1S/C15H24/c1-6-12(2)9-10-14-13(3)8-7-11-15(14,4)5/h6,9-10H,7-8,11H2,1-5H3/b10-9+,12-6+

AuxInfo 1/0/N:12,13,11,14,15,5,8,7,4,3,9,6,2,1,10/E:(4,5)/rA:39nCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;s4w5;s2;s7;s8;s1s9;s2;s5;s6;s10;s10;s3;s4;s5;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-1.735,0,0;-.8675,-.4975,0;-2.6003,-.5013,0;-2.5988,-1.5013,0;-4.3309,-1.5038,0;-3.4641,-2.0025,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-5.1962,-2.005,0;-3.4627,-3.0025,0;-2.7195,.8296,0;-2.34,2.6473,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-4.3316,-1.0038,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-4.9456,-2.4377,0;-5.6288,-2.2557,0;-5.4468,-1.5724,0;-2.9627,-3.0018,0;-3.9627,-3.0032,0;-3.462,-3.5025,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;

Duplicates DB08127

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08127.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08127.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08127.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	KUEVAPFABUUVHS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	2
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	1
XLogP3	0
XLogP	5.18
logP	5.0354
PSA	0
MR	70.423
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.92743
PM7_Total_Energy_ev	-2166.64333
PM7_Electronic_Energy_ev	-15695.01326
PM7_Dipole_Debye	0.28288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.521
PM7_LUMO_Energy_ev	0.387
PM7_COSMO_Area_square_ang	271.66
PM7_COSMO_Volue_cubic_ang	306.13
PM7_Electron_Affinity_ev	-0.387
PM7_Ionization_Energy_ev	8.521
PM7_Energy_Gap_ev	8.908
PM7_Global_Hardness_ev	4.454
PM7_Global_Softness_ev	0.224517287831163
PM7_Chemical_Potential_ev	-4.067
PM7_Electronigativity_ev	4.067
PM7_Back_Donation_Energy_ev	-1.1135
PM7_Electrophilicity_ev	1.8568128648405928
OPENEYE_Name	1,3,3-trimethyl-2-[(1~{E},3~{E})-3-methylpenta-1,3-dienyl]cyclohexene
SMILES	C1(=C(CCCC1(C)C)C)C=CC(=CC)C
Canonical_SMILES	C/C=C(/C=C/C1=C(C)CCCC1(C)C)C
InChI	1/C15H24/c1-6-12(2)9-10-14-13(3)8-7-11-15(14,4)5/h6,9-10H,7-8,11H2,1-5H3
InChI_3D	1S/C15H24/c1-6-12(2)9-10-14-13(3)8-7-11-15(14,4)5/h6,9-10H,7-8,11H2,1-5H3/b10-9+,12-6+
AuxInfo	1/0/N:12,13,11,14,15,5,8,7,4,3,9,6,2,1,10/E:(4,5)/rA:39nCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;s4w5;s2;s7;s8;s1s9;s2;s5;s6;s10;s10;s3;s4;s5;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-1.735,0,0;-.8675,-.4975,0;-2.6003,-.5013,0;-2.5988,-1.5013,0;-4.3309,-1.5038,0;-3.4641,-2.0025,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-5.1962,-2.005,0;-3.4627,-3.0025,0;-2.7195,.8296,0;-2.34,2.6473,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-4.3316,-1.0038,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-4.9456,-2.4377,0;-5.6288,-2.2557,0;-5.4468,-1.5724,0;-2.9627,-3.0018,0;-3.9627,-3.0032,0;-3.462,-3.5025,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;
Duplicates	DB08127
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08127.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08127.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08127.sdf