CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101149 (1231)

Formula C₁₇H₁₆O

MW 236.31

InChIKey YKDDMHRLYMKNNB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 3.8071

PSA 17.07

MR 72.3915

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.79724

PM7_Total_Energy_ev -2598.78842

PM7_Electronic_Energy_ev -18738.01917

PM7_Dipole_Debye 5.39517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.473

PM7_LUMO_Energy_ev -0.793

PM7_COSMO_Area_square_ang 253.71

PM7_COSMO_Volue_cubic_ang 292.86

PM7_Electron_Affinity_ev 0.793

PM7_Ionization_Energy_ev 9.473

PM7_Energy_Gap_ev 8.68

PM7_Global_Hardness_ev 4.34

PM7_Global_Softness_ev 0.2304147465437788

PM7_Chemical_Potential_ev -5.133

PM7_Electronigativity_ev 5.133

PM7_Back_Donation_Energy_ev -1.085

PM7_Electrophilicity_ev 3.0354480414746545

OPENEYE_Name (1~{S},13~{S})-13-methyltetracyclo[11.2.1.0^{1,10}.0^{2,7}]hexadeca-2,4,6,9,11-pentaen-8-one

SMILES c1ccc2c(c1)C(=O)C=C3C24CCC(C4)(C=C3)C

Canonical_SMILES O=C1C=C2C=C[C@@]3(C[C@@]2(c2c1cccc2)CC3)C

InChI 1/C17H16O/c1-16-7-6-12-10-15(18)13-4-2-3-5-14(13)17(12,11-16)9-8-16/h2-7,10H,8-9,11H2,1H3

InChI_3D 1S/C17H16O/c1-16-7-6-12-10-15(18)13-4-2-3-5-14(13)17(12,11-16)9-8-16/h2-7,10H,8-9,11H2,1H3/t16-,17-/m0/s1

AuxInfo 1/0/N:17,1,2,3,4,7,9,13,12,8,14,11,5,6,10,16,15,18/rA:34cCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;s5s8;s7d8;;s12;;s6s11s12s14;s9s13s14;s16;d10;s1;s2;s3;s4;s7;s8;s9;s12;s12;s13;s13;s14;s14;s17;s17;s17;/rC:;-.4946,.8763,0;1.0083,-.012,0;.0192,1.7409,0;1.5145,.8545,0;1.0199,1.731,0;3.0312,3.4633,0;3.0396,1.726,0;2.5311,4.3352,0;2.5284,.8448,0;2.5311,2.5971,0;.5753,2.9676,0;.5803,3.9734,0;2.1257,3.4066,0;1.5197,2.5971,0;1.5252,4.3352,0;1.207,6.056,0;3.0234,-.0241,0;-.2547,-.4303,0;-.9946,.8819,0;1.2546,-.4471,0;-.2259,2.1767,0;3.5312,3.4626,0;3.5396,1.7267,0;2.7817,4.7679,0;.4512,2.4833,0;.0794,3.0314,0;.0838,3.9142,0;.4604,4.4588,0;2.5107,3.7257,0;2.4879,3.0619,0;1.6987,6.1469,0;.7153,5.9651,0;1.1161,6.5477,0;

Duplicates CHEMBL101149

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101149.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101149.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101149.sdf

Formula	C₁₇H₁₆O
MW	236.31
InChIKey	YKDDMHRLYMKNNB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	3.8071
PSA	17.07
MR	72.3915
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.79724
PM7_Total_Energy_ev	-2598.78842
PM7_Electronic_Energy_ev	-18738.01917
PM7_Dipole_Debye	5.39517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.473
PM7_LUMO_Energy_ev	-0.793
PM7_COSMO_Area_square_ang	253.71
PM7_COSMO_Volue_cubic_ang	292.86
PM7_Electron_Affinity_ev	0.793
PM7_Ionization_Energy_ev	9.473
PM7_Energy_Gap_ev	8.68
PM7_Global_Hardness_ev	4.34
PM7_Global_Softness_ev	0.2304147465437788
PM7_Chemical_Potential_ev	-5.133
PM7_Electronigativity_ev	5.133
PM7_Back_Donation_Energy_ev	-1.085
PM7_Electrophilicity_ev	3.0354480414746545
OPENEYE_Name	(1~{S},13~{S})-13-methyltetracyclo[11.2.1.0^{1,10}.0^{2,7}]hexadeca-2,4,6,9,11-pentaen-8-one
SMILES	c1ccc2c(c1)C(=O)C=C3C24CCC(C4)(C=C3)C
Canonical_SMILES	O=C1C=C2C=C[C@@]3(C[C@@]2(c2c1cccc2)CC3)C
InChI	1/C17H16O/c1-16-7-6-12-10-15(18)13-4-2-3-5-14(13)17(12,11-16)9-8-16/h2-7,10H,8-9,11H2,1H3
InChI_3D	1S/C17H16O/c1-16-7-6-12-10-15(18)13-4-2-3-5-14(13)17(12,11-16)9-8-16/h2-7,10H,8-9,11H2,1H3/t16-,17-/m0/s1
AuxInfo	1/0/N:17,1,2,3,4,7,9,13,12,8,14,11,5,6,10,16,15,18/rA:34cCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;s5s8;s7d8;;s12;;s6s11s12s14;s9s13s14;s16;d10;s1;s2;s3;s4;s7;s8;s9;s12;s12;s13;s13;s14;s14;s17;s17;s17;/rC:;-.4946,.8763,0;1.0083,-.012,0;.0192,1.7409,0;1.5145,.8545,0;1.0199,1.731,0;3.0312,3.4633,0;3.0396,1.726,0;2.5311,4.3352,0;2.5284,.8448,0;2.5311,2.5971,0;.5753,2.9676,0;.5803,3.9734,0;2.1257,3.4066,0;1.5197,2.5971,0;1.5252,4.3352,0;1.207,6.056,0;3.0234,-.0241,0;-.2547,-.4303,0;-.9946,.8819,0;1.2546,-.4471,0;-.2259,2.1767,0;3.5312,3.4626,0;3.5396,1.7267,0;2.7817,4.7679,0;.4512,2.4833,0;.0794,3.0314,0;.0838,3.9142,0;.4604,4.4588,0;2.5107,3.7257,0;2.4879,3.0619,0;1.6987,6.1469,0;.7153,5.9651,0;1.1161,6.5477,0;
Duplicates	CHEMBL101149
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101149.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101149.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101149.sdf