CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10330_s0 (4708)

Formula C₁₅H₂₄O

MW 220.35

InChIKey PDEQKAVEYSOLJX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 3.3874

PSA 20.23

MR 68.0448

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.23993

PM7_Total_Energy_ev -2460.7428

PM7_Electronic_Energy_ev -18055.22303

PM7_Dipole_Debye 1.70334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.467

PM7_LUMO_Energy_ev 1.001

PM7_COSMO_Area_square_ang 269.35

PM7_COSMO_Volue_cubic_ang 308.83

PM7_Electron_Affinity_ev -1.001

PM7_Ionization_Energy_ev 9.467

PM7_Energy_Gap_ev 10.468

PM7_Global_Hardness_ev 5.234

PM7_Global_Softness_ev 0.19105846388995032

PM7_Chemical_Potential_ev -4.233

PM7_Electronigativity_ev 4.233

PM7_Back_Donation_Energy_ev -1.3085

PM7_Electrophilicity_ev 1.7117203859380972

OPENEYE_Name (~{Z})-5-[(1~{R},3~{R},6~{S})-2,3-dimethyl-3-tricyclo[2.2.1.0^{2,6}]heptanyl]-2-methyl-pent-2-en-1-ol

SMILES C(=C(C)CO)CCC1(C2CC3C1(C3C2)C)C

Canonical_SMILES OC/C(=CCC[C@]1(C)[C@@H]2C[C@@H]3[C@@]1(C)[C@@H]3C2)/C

InChI 1/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3

InChI_3D 1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5-/t11-,12+,13-,14-,15+/m1/s1

AuxInfo 1/0/N:10,12,11,13,1,15,3,4,14,2,5,6,7,9,8,16/E:(7,8)(12,13)/rA:40cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3s4;s3;s4s6;s6s7;s5s8;s2;s8;s9;s1;s2;s9s13;s14;s1;s3;s3;s4;s4;s5;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:4.2831,-1.9873,0;5.2286,-1.6615,0;;1.7376,-.0088,0;.8634,-.5044,0;.005,1.0056,0;1.7426,.9968,0;.8737,1.5068,0;1.4524,.4723,0;5.9834,-2.3174,0;.8774,2.5068,0;2.8101,1.5764,0;3.5283,-1.3314,0;5.4191,-.6798,0;2.7734,-.6755,0;5.6097,.3018,0;4.1878,-2.4781,0;-.1734,-.469,0;-.492,.0893,0;2.2305,.0751,0;1.9054,-.4798,0;.8602,-1.0044,0;-.4274,1.2567,0;1.3873,.645,0;5.6555,-2.6948,0;6.3114,-1.94,0;6.3608,-2.6453,0;.3774,2.5087,0;1.3774,2.5049,0;.8793,3.0068,0;2.4947,1.9643,0;3.1256,1.1885,0;3.1981,1.8919,0;3.8562,-.954,0;3.2003,-1.7088,0;5.91,-.7751,0;4.9283,-.5845,0;3.1013,-.2981,0;2.4455,-1.0529,0;6.0825,.4647,0;

Duplicates ChEBI10330_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10330_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10330_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10330_s0.sdf

Formula	C₁₅H₂₄O
MW	220.35
InChIKey	PDEQKAVEYSOLJX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	3.3874
PSA	20.23
MR	68.0448
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.23993
PM7_Total_Energy_ev	-2460.7428
PM7_Electronic_Energy_ev	-18055.22303
PM7_Dipole_Debye	1.70334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.467
PM7_LUMO_Energy_ev	1.001
PM7_COSMO_Area_square_ang	269.35
PM7_COSMO_Volue_cubic_ang	308.83
PM7_Electron_Affinity_ev	-1.001
PM7_Ionization_Energy_ev	9.467
PM7_Energy_Gap_ev	10.468
PM7_Global_Hardness_ev	5.234
PM7_Global_Softness_ev	0.19105846388995032
PM7_Chemical_Potential_ev	-4.233
PM7_Electronigativity_ev	4.233
PM7_Back_Donation_Energy_ev	-1.3085
PM7_Electrophilicity_ev	1.7117203859380972
OPENEYE_Name	(~{Z})-5-[(1~{R},3~{R},6~{S})-2,3-dimethyl-3-tricyclo[2.2.1.0^{2,6}]heptanyl]-2-methyl-pent-2-en-1-ol
SMILES	C(=C(C)CO)CCC1(C2CC3C1(C3C2)C)C
Canonical_SMILES	OC/C(=CCC[C@]1(C)[C@@H]2C[C@@H]3[C@@]1(C)[C@@H]3C2)/C
InChI	1/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3
InChI_3D	1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5-/t11-,12+,13-,14-,15+/m1/s1
AuxInfo	1/0/N:10,12,11,13,1,15,3,4,14,2,5,6,7,9,8,16/E:(7,8)(12,13)/rA:40cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3s4;s3;s4s6;s6s7;s5s8;s2;s8;s9;s1;s2;s9s13;s14;s1;s3;s3;s4;s4;s5;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:4.2831,-1.9873,0;5.2286,-1.6615,0;;1.7376,-.0088,0;.8634,-.5044,0;.005,1.0056,0;1.7426,.9968,0;.8737,1.5068,0;1.4524,.4723,0;5.9834,-2.3174,0;.8774,2.5068,0;2.8101,1.5764,0;3.5283,-1.3314,0;5.4191,-.6798,0;2.7734,-.6755,0;5.6097,.3018,0;4.1878,-2.4781,0;-.1734,-.469,0;-.492,.0893,0;2.2305,.0751,0;1.9054,-.4798,0;.8602,-1.0044,0;-.4274,1.2567,0;1.3873,.645,0;5.6555,-2.6948,0;6.3114,-1.94,0;6.3608,-2.6453,0;.3774,2.5087,0;1.3774,2.5049,0;.8793,3.0068,0;2.4947,1.9643,0;3.1256,1.1885,0;3.1981,1.8919,0;3.8562,-.954,0;3.2003,-1.7088,0;5.91,-.7751,0;4.9283,-.5845,0;3.1013,-.2981,0;2.4455,-1.0529,0;6.0825,.4647,0;
Duplicates	ChEBI10330_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10330_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10330_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10330_s0.sdf