CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192949 (106436)

Formula C₁₅H₂₄O

MW 220.35

InChIKey BFLPKQMMVQBPAM-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 1

Unbranched_Chain 1

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 2.99

logP 3.674

PSA 20.23

MR 68.0828

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.98187

PM7_Total_Energy_ev -2462.39477

PM7_Electronic_Energy_ev -18793.53484

PM7_Dipole_Debye 2.32715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.123

PM7_LUMO_Energy_ev 1.121

PM7_COSMO_Area_square_ang 258.72

PM7_COSMO_Volue_cubic_ang 305.22

PM7_Electron_Affinity_ev -1.121

PM7_Ionization_Energy_ev 9.123

PM7_Energy_Gap_ev 10.244

PM7_Global_Hardness_ev 5.122

PM7_Global_Softness_ev 0.1952362358453729

PM7_Chemical_Potential_ev -4.001

PM7_Electronigativity_ev 4.001

PM7_Back_Donation_Energy_ev -1.2805

PM7_Electrophilicity_ev 1.5626709293244827

OPENEYE_Name (3~{R},6~{S},8~{S})-2,6,10,10-tetramethyltricyclo[6.3.0.0^{3,6}]undec-1-en-3-ol

SMILES C12=C(C3(CCC3(CC1CC(C2)(C)C)C)O)C

Canonical_SMILES CC1=C2CC(C[C@H]2C[C@]2([C@]1(O)CC2)C)(C)C

InChI 1/C15H24O/c1-10-12-9-13(2,3)7-11(12)8-14(4)5-6-15(10,14)16/h11,16H,5-9H2,1-4H3

InChI_3D 1S/C15H24O/c1-10-12-9-13(2,3)7-11(12)8-14(4)5-6-15(10,14)16/h11,16H,5-9H2,1-4H3/t11-,14-,15-/m0/s1

AuxInfo 1/0/N:12,14,15,13,5,4,7,6,3,2,8,1,11,10,9,16/E:(2,3)/rA:40cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;s1s6s7;s2s4;s5s6s9;s3s7;s2;s10;s11;s11;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;-.5,-.866,0;-.309,.9511,0;0,-2.7321,0;1,-2.7321,0;1.5,-.866,0;1.309,.9511,0;1,0,0;0,-1.7321,0;1,-1.7321,0;.5,1.5388,0;-1.5,-.866,0;2.6904,-2.185,0;-.671,2.8393,0;1.1691,2.282,0;-1.6904,-2.185,0;-.7658,.7477,0;-.559,1.3841,0;0,-3.2321,0;-.5,-2.7321,0;1.5,-2.7321,0;1,-3.2321,0;1.883,-.5446,0;1.883,-1.1874,0;1.559,1.3841,0;1.7658,.7477,0;.75,-.433,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;2.8198,-1.702,0;2.561,-2.6679,0;3.1733,-2.3144,0;-1.0426,2.5048,0;-.2994,3.1739,0;-1.0055,3.2109,0;.7976,2.6166,0;1.5407,1.9474,0;1.5037,2.6536,0;-1.8198,-2.6679,0;

Duplicates ChEBI192949

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192949.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192949.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192949.sdf

Formula	C₁₅H₂₄O
MW	220.35
InChIKey	BFLPKQMMVQBPAM-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	1
Unbranched_Chain	1
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	2.99
logP	3.674
PSA	20.23
MR	68.0828
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.98187
PM7_Total_Energy_ev	-2462.39477
PM7_Electronic_Energy_ev	-18793.53484
PM7_Dipole_Debye	2.32715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.123
PM7_LUMO_Energy_ev	1.121
PM7_COSMO_Area_square_ang	258.72
PM7_COSMO_Volue_cubic_ang	305.22
PM7_Electron_Affinity_ev	-1.121
PM7_Ionization_Energy_ev	9.123
PM7_Energy_Gap_ev	10.244
PM7_Global_Hardness_ev	5.122
PM7_Global_Softness_ev	0.1952362358453729
PM7_Chemical_Potential_ev	-4.001
PM7_Electronigativity_ev	4.001
PM7_Back_Donation_Energy_ev	-1.2805
PM7_Electrophilicity_ev	1.5626709293244827
OPENEYE_Name	(3~{R},6~{S},8~{S})-2,6,10,10-tetramethyltricyclo[6.3.0.0^{3,6}]undec-1-en-3-ol
SMILES	C12=C(C3(CCC3(CC1CC(C2)(C)C)C)O)C
Canonical_SMILES	CC1=C2CC(C[C@H]2C[C@]2([C@]1(O)CC2)C)(C)C
InChI	1/C15H24O/c1-10-12-9-13(2,3)7-11(12)8-14(4)5-6-15(10,14)16/h11,16H,5-9H2,1-4H3
InChI_3D	1S/C15H24O/c1-10-12-9-13(2,3)7-11(12)8-14(4)5-6-15(10,14)16/h11,16H,5-9H2,1-4H3/t11-,14-,15-/m0/s1
AuxInfo	1/0/N:12,14,15,13,5,4,7,6,3,2,8,1,11,10,9,16/E:(2,3)/rA:40cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;s1s6s7;s2s4;s5s6s9;s3s7;s2;s10;s11;s11;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;-.5,-.866,0;-.309,.9511,0;0,-2.7321,0;1,-2.7321,0;1.5,-.866,0;1.309,.9511,0;1,0,0;0,-1.7321,0;1,-1.7321,0;.5,1.5388,0;-1.5,-.866,0;2.6904,-2.185,0;-.671,2.8393,0;1.1691,2.282,0;-1.6904,-2.185,0;-.7658,.7477,0;-.559,1.3841,0;0,-3.2321,0;-.5,-2.7321,0;1.5,-2.7321,0;1,-3.2321,0;1.883,-.5446,0;1.883,-1.1874,0;1.559,1.3841,0;1.7658,.7477,0;.75,-.433,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;2.8198,-1.702,0;2.561,-2.6679,0;3.1733,-2.3144,0;-1.0426,2.5048,0;-.2994,3.1739,0;-1.0055,3.2109,0;.7976,2.6166,0;1.5407,1.9474,0;1.5037,2.6536,0;-1.8198,-2.6679,0;
Duplicates	ChEBI192949
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192949.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192949.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192949.sdf