CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185044 (2526803)

Formula C₁₅H₂₄O₂

MW 236.35

InChIKey KCUAHALVFZQCSG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 2.5007

PSA 40.46

MR 69.5046

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.95821

PM7_Total_Energy_ev -2758.10275

PM7_Electronic_Energy_ev -21548.28742

PM7_Dipole_Debye 1.1009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.183

PM7_LUMO_Energy_ev 1.368

PM7_COSMO_Area_square_ang 257.26

PM7_COSMO_Volue_cubic_ang 311.5

PM7_Electron_Affinity_ev -1.368

PM7_Ionization_Energy_ev 9.183

PM7_Energy_Gap_ev 10.551

PM7_Global_Hardness_ev 5.2755

PM7_Global_Softness_ev 0.18955549237039143

PM7_Chemical_Potential_ev -3.9075

PM7_Electronigativity_ev 3.9075

PM7_Back_Donation_Energy_ev -1.318875

PM7_Electrophilicity_ev 1.4471193488768836

OPENEYE_Name (1~{R},2~{S},4~{R},5~{R},6~{R},8~{S})-2,6,9-trimethyltricyclo[6.3.1.0^{1,5}]dodec-9-ene-4,6-diol

SMILES C1=C(C2CC3(C1)C(C(CC3C)O)C(C2)(C)O)C

Canonical_SMILES O[C@@H]1C[C@@H]([C@@]23[C@H]1[C@](C)(O)C[C@H](C3)C(=CC2)C)C

InChI 1/C15H24O2/c1-9-4-5-15-8-11(9)7-14(3,17)13(15)12(16)6-10(15)2/h4,10-13,16-17H,5-8H2,1-3H3

InChI_3D 1S/C15H24O2/c1-9-4-5-15-8-11(9)7-14(3,17)13(15)12(16)6-10(15)2/h4,10-13,16-17H,5-8H2,1-3H3/t10-,11+,12+,13+,14+,15+/m0/s1

AuxInfo 1/0/N:13,14,15,1,3,6,5,4,2,9,7,10,8,12,11,16,17/rA:41cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2s4s5;;s6;s6s8;s3s4s8s9;s5s8;s2;s9;s12;s10;s12;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;-.5131,.8846,0;-.5131,-.8789,0;-1.0182,.0076,0;-2.5439,.8941,0;-2.0064,-2.4393,0;-1.5234,.8941,0;-2.5334,-.8743,0;-1.1874,-1.8306,0;-2.8385,-1.8481,0;-1.513,-.8635,0;-3.049,.0127,0;-.0099,1.7488,0;-.2962,-3.3367,0;-4.3931,1.1334,0;-3.3293,-2.7194,0;-4.3862,-1.1162,0;.5,-.0007,0;-.0447,-1.0538,0;-.6058,-1.3702,0;-.6347,.3285,0;-.6343,-.3127,0;-3.0141,1.0641,0;-2.4576,1.3866,0;-1.6679,-2.8073,0;-2.337,-2.8144,0;-1.521,1.3941,0;-3.0303,-.9299,0;-.7328,-1.6224,0;-3.2974,-1.6496,0;.4222,1.4972,0;-.442,2.0004,0;.2417,2.1809,0;.1341,-3.082,0;-.7265,-3.5913,0;-.0415,-3.767,0;-4.7133,.7494,0;-4.0729,1.5174,0;-4.7771,1.4536,0;-3.8293,-2.7246,0;-4.8565,-.9466,0;

Duplicates CHEMBL5185044

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185044.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185044.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185044.sdf

Formula	C₁₅H₂₄O₂
MW	236.35
InChIKey	KCUAHALVFZQCSG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	2.5007
PSA	40.46
MR	69.5046
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.95821
PM7_Total_Energy_ev	-2758.10275
PM7_Electronic_Energy_ev	-21548.28742
PM7_Dipole_Debye	1.1009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.183
PM7_LUMO_Energy_ev	1.368
PM7_COSMO_Area_square_ang	257.26
PM7_COSMO_Volue_cubic_ang	311.5
PM7_Electron_Affinity_ev	-1.368
PM7_Ionization_Energy_ev	9.183
PM7_Energy_Gap_ev	10.551
PM7_Global_Hardness_ev	5.2755
PM7_Global_Softness_ev	0.18955549237039143
PM7_Chemical_Potential_ev	-3.9075
PM7_Electronigativity_ev	3.9075
PM7_Back_Donation_Energy_ev	-1.318875
PM7_Electrophilicity_ev	1.4471193488768836
OPENEYE_Name	(1~{R},2~{S},4~{R},5~{R},6~{R},8~{S})-2,6,9-trimethyltricyclo[6.3.1.0^{1,5}]dodec-9-ene-4,6-diol
SMILES	C1=C(C2CC3(C1)C(C(CC3C)O)C(C2)(C)O)C
Canonical_SMILES	O[C@@H]1C[C@@H]([C@@]23[C@H]1[C@](C)(O)C[C@H](C3)C(=CC2)C)C
InChI	1/C15H24O2/c1-9-4-5-15-8-11(9)7-14(3,17)13(15)12(16)6-10(15)2/h4,10-13,16-17H,5-8H2,1-3H3
InChI_3D	1S/C15H24O2/c1-9-4-5-15-8-11(9)7-14(3,17)13(15)12(16)6-10(15)2/h4,10-13,16-17H,5-8H2,1-3H3/t10-,11+,12+,13+,14+,15+/m0/s1
AuxInfo	1/0/N:13,14,15,1,3,6,5,4,2,9,7,10,8,12,11,16,17/rA:41cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2s4s5;;s6;s6s8;s3s4s8s9;s5s8;s2;s9;s12;s10;s12;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;-.5131,.8846,0;-.5131,-.8789,0;-1.0182,.0076,0;-2.5439,.8941,0;-2.0064,-2.4393,0;-1.5234,.8941,0;-2.5334,-.8743,0;-1.1874,-1.8306,0;-2.8385,-1.8481,0;-1.513,-.8635,0;-3.049,.0127,0;-.0099,1.7488,0;-.2962,-3.3367,0;-4.3931,1.1334,0;-3.3293,-2.7194,0;-4.3862,-1.1162,0;.5,-.0007,0;-.0447,-1.0538,0;-.6058,-1.3702,0;-.6347,.3285,0;-.6343,-.3127,0;-3.0141,1.0641,0;-2.4576,1.3866,0;-1.6679,-2.8073,0;-2.337,-2.8144,0;-1.521,1.3941,0;-3.0303,-.9299,0;-.7328,-1.6224,0;-3.2974,-1.6496,0;.4222,1.4972,0;-.442,2.0004,0;.2417,2.1809,0;.1341,-3.082,0;-.7265,-3.5913,0;-.0415,-3.767,0;-4.7133,.7494,0;-4.0729,1.5174,0;-4.7771,1.4536,0;-3.8293,-2.7246,0;-4.8565,-.9466,0;
Duplicates	CHEMBL5185044
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185044.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185044.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185044.sdf