CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49249_s0 (14202)

Formula C₁₅H₂₄

MW 204.35

InChIKey XZRVRYFILCSYSP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 4

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 0

XLogP3 0

XLogP 4.03

logP 5.0354

PSA 0

MR 70.683

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.82783

PM7_Total_Energy_ev -2166.49937

PM7_Electronic_Energy_ev -15207.88108

PM7_Dipole_Debye 1.26968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.197

PM7_LUMO_Energy_ev 1.138

PM7_COSMO_Area_square_ang 281.77

PM7_COSMO_Volue_cubic_ang 309.89

PM7_Electron_Affinity_ev -1.138

PM7_Ionization_Energy_ev 9.197

PM7_Energy_Gap_ev 10.335

PM7_Global_Hardness_ev 5.1675

PM7_Global_Softness_ev 0.1935171746492501

PM7_Chemical_Potential_ev -4.0295

PM7_Electronigativity_ev 4.0295

PM7_Back_Donation_Energy_ev -1.291875

PM7_Electrophilicity_ev 1.5710566279632316

OPENEYE_Name (4~{R})-1-methyl-4-(5-methyl-1-methylene-hex-4-enyl)cyclohexene

SMILES C1=C(CCC(C1)C(=C)CCC=C(C)C)C

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

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

InChI_3D 1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m0/s1

AuxInfo 1/0/N:12,13,11,3,14,4,15,1,8,7,9,6,2,5,10/E:(1,2)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;s8;s5s7s9;s2;s6;s6;s4;s5s14;s1;s3;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:-.8675,.4975,0;;-2.112,3.1732,0;-.107,6.1699,0;-1.1275,3.3488,0;.8775,6.3454,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.2176,7.2858,0;1.5218,5.5807,0;-.4472,5.2295,0;-.7873,4.2891,0;-1.3001,.2469,0;-2.4341,3.5556,0;-2.2821,2.703,0;-.4291,6.5522,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.5,-1,0;0,-1.5,0;-.5,-1,0;.7475,7.4559,0;1.6878,7.1157,0;1.3877,7.756,0;1.9041,5.9028,0;1.1394,5.2585,0;1.8439,5.1983,0;-.9174,5.3996,0;.023,5.0594,0;-.3172,4.119,0;-1.2575,4.4592,0;

Duplicates ChEBI49249_s0;ChEBI49263;ChEBI49266

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49249_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49249_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49249_s0.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	XZRVRYFILCSYSP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	4
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	0
XLogP3	0
XLogP	4.03
logP	5.0354
PSA	0
MR	70.683
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.82783
PM7_Total_Energy_ev	-2166.49937
PM7_Electronic_Energy_ev	-15207.88108
PM7_Dipole_Debye	1.26968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.197
PM7_LUMO_Energy_ev	1.138
PM7_COSMO_Area_square_ang	281.77
PM7_COSMO_Volue_cubic_ang	309.89
PM7_Electron_Affinity_ev	-1.138
PM7_Ionization_Energy_ev	9.197
PM7_Energy_Gap_ev	10.335
PM7_Global_Hardness_ev	5.1675
PM7_Global_Softness_ev	0.1935171746492501
PM7_Chemical_Potential_ev	-4.0295
PM7_Electronigativity_ev	4.0295
PM7_Back_Donation_Energy_ev	-1.291875
PM7_Electrophilicity_ev	1.5710566279632316
OPENEYE_Name	(4~{R})-1-methyl-4-(5-methyl-1-methylene-hex-4-enyl)cyclohexene
SMILES	C1=C(CCC(C1)C(=C)CCC=C(C)C)C
Canonical_SMILES	CC(=CCCC(=C)[C@@H]1CCC(=CC1)C)C
InChI	1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3
InChI_3D	1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m0/s1
AuxInfo	1/0/N:12,13,11,3,14,4,15,1,8,7,9,6,2,5,10/E:(1,2)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;s8;s5s7s9;s2;s6;s6;s4;s5s14;s1;s3;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:-.8675,.4975,0;;-2.112,3.1732,0;-.107,6.1699,0;-1.1275,3.3488,0;.8775,6.3454,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.2176,7.2858,0;1.5218,5.5807,0;-.4472,5.2295,0;-.7873,4.2891,0;-1.3001,.2469,0;-2.4341,3.5556,0;-2.2821,2.703,0;-.4291,6.5522,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.5,-1,0;0,-1.5,0;-.5,-1,0;.7475,7.4559,0;1.6878,7.1157,0;1.3877,7.756,0;1.9041,5.9028,0;1.1394,5.2585,0;1.8439,5.1983,0;-.9174,5.3996,0;.023,5.0594,0;-.3172,4.119,0;-1.2575,4.4592,0;
Duplicates	ChEBI49249_s0;ChEBI49263;ChEBI49266
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49249_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49249_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49249_s0.sdf