CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9578 (4366)

Formula C₁₅H₂₄

MW 204.35

InChIKey WXQGPFZDVCRBME-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

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 5.29

logP 4.5591

PSA 0

MR 66.623

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.76694

PM7_Total_Energy_ev -2166.29329

PM7_Electronic_Energy_ev -17028.91608

PM7_Dipole_Debye 0.37928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.028

PM7_LUMO_Energy_ev 1.352

PM7_COSMO_Area_square_ang 240.98

PM7_COSMO_Volue_cubic_ang 293.86

PM7_Electron_Affinity_ev -1.352

PM7_Ionization_Energy_ev 9.028

PM7_Energy_Gap_ev 10.38

PM7_Global_Hardness_ev 5.19

PM7_Global_Softness_ev 0.1926782273603083

PM7_Chemical_Potential_ev -3.838

PM7_Electronigativity_ev 3.838

PM7_Back_Donation_Energy_ev -1.2975

PM7_Electrophilicity_ev 1.4190986512524084

OPENEYE_Name (1~{a}~{S},4~{a}~{S},8~{a}~{S})-2,4~{a},8,8-tetramethyl-1,1~{a},4,5,6,7-hexahydrocyclopropa[j]naphthalene

SMILES C1=C(C2CC23C(C1)(CCCC3(C)C)C)C

Canonical_SMILES CC1=CC[C@]2([C@@]3([C@H]1C3)C(C)(C)CCC2)C

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

InChI_3D 1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m0/s1

AuxInfo 1/0/N:12,14,15,13,4,1,6,5,3,7,2,8,11,10,9/E:(2,3)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s4;;s2s7;s7s8;s3s5s9;s6s9;s2;s10;s11;s11;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:3.477,-.0205,0;3.483,.9866,0;2.6013,-.5162,0;;.8635,-.5044,0;.005,1.0056,0;1.7423,2.0002,0;2.6131,1.498,0;1.7428,.9951,0;1.7368,-.0104,0;.8737,1.5068,0;4.3525,1.4806,0;1.724,-1.7604,0;-.2471,2.8508,0;2.0063,2.8409,0;3.9082,-.2736,0;2.9198,-.9017,0;2.2774,-.8971,0;-.1734,-.469,0;-.492,.0893,0;1.182,-.8898,0;.5397,-.8854,0;-.4877,.9204,0;-.1651,1.4758,0;1.2499,2.0868,0;1.9131,2.4701,0;2.8647,1.9301,0;4.5995,1.0459,0;4.7872,1.7276,0;4.1055,1.9153,0;1.2241,-1.7567,0;2.224,-1.764,0;1.7204,-2.2603,0;-.6311,2.5305,0;.1369,3.171,0;-.5673,3.2348,0;1.6251,3.1645,0;2.3875,2.5172,0;2.3299,3.222,0;

Duplicates ChEBI9578;ChEBI61737

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9578.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9578.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9578.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	WXQGPFZDVCRBME-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
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	5.29
logP	4.5591
PSA	0
MR	66.623
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.76694
PM7_Total_Energy_ev	-2166.29329
PM7_Electronic_Energy_ev	-17028.91608
PM7_Dipole_Debye	0.37928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.028
PM7_LUMO_Energy_ev	1.352
PM7_COSMO_Area_square_ang	240.98
PM7_COSMO_Volue_cubic_ang	293.86
PM7_Electron_Affinity_ev	-1.352
PM7_Ionization_Energy_ev	9.028
PM7_Energy_Gap_ev	10.38
PM7_Global_Hardness_ev	5.19
PM7_Global_Softness_ev	0.1926782273603083
PM7_Chemical_Potential_ev	-3.838
PM7_Electronigativity_ev	3.838
PM7_Back_Donation_Energy_ev	-1.2975
PM7_Electrophilicity_ev	1.4190986512524084
OPENEYE_Name	(1~{a}~{S},4~{a}~{S},8~{a}~{S})-2,4~{a},8,8-tetramethyl-1,1~{a},4,5,6,7-hexahydrocyclopropa[j]naphthalene
SMILES	C1=C(C2CC23C(C1)(CCCC3(C)C)C)C
Canonical_SMILES	CC1=CC[C@]2([C@@]3([C@H]1C3)C(C)(C)CCC2)C
InChI	1/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3
InChI_3D	1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m0/s1
AuxInfo	1/0/N:12,14,15,13,4,1,6,5,3,7,2,8,11,10,9/E:(2,3)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s4;;s2s7;s7s8;s3s5s9;s6s9;s2;s10;s11;s11;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:3.477,-.0205,0;3.483,.9866,0;2.6013,-.5162,0;;.8635,-.5044,0;.005,1.0056,0;1.7423,2.0002,0;2.6131,1.498,0;1.7428,.9951,0;1.7368,-.0104,0;.8737,1.5068,0;4.3525,1.4806,0;1.724,-1.7604,0;-.2471,2.8508,0;2.0063,2.8409,0;3.9082,-.2736,0;2.9198,-.9017,0;2.2774,-.8971,0;-.1734,-.469,0;-.492,.0893,0;1.182,-.8898,0;.5397,-.8854,0;-.4877,.9204,0;-.1651,1.4758,0;1.2499,2.0868,0;1.9131,2.4701,0;2.8647,1.9301,0;4.5995,1.0459,0;4.7872,1.7276,0;4.1055,1.9153,0;1.2241,-1.7567,0;2.224,-1.764,0;1.7204,-2.2603,0;-.6311,2.5305,0;.1369,3.171,0;-.5673,3.2348,0;1.6251,3.1645,0;2.3875,2.5172,0;2.3299,3.222,0;
Duplicates	ChEBI9578;ChEBI61737
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9578.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9578.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9578.sdf