CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183893 (98641)

Formula C₁₇H₁₈O₃

MW 270.33

InChIKey HSYUVRRTSSSDJI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 3.6263

PSA 57.53

MR 79.6325

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.17973

PM7_Total_Energy_ev -3217.09267

PM7_Electronic_Energy_ev -22828.01627

PM7_Dipole_Debye 3.31713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.194

PM7_LUMO_Energy_ev -0.837

PM7_COSMO_Area_square_ang 293.96

PM7_COSMO_Volue_cubic_ang 336.7

PM7_Electron_Affinity_ev 0.837

PM7_Ionization_Energy_ev 9.194

PM7_Energy_Gap_ev 8.357

PM7_Global_Hardness_ev 4.1785

PM7_Global_Softness_ev 0.23932033026205576

PM7_Chemical_Potential_ev -5.0155

PM7_Electronigativity_ev 5.0155

PM7_Back_Donation_Energy_ev -1.044625

PM7_Electrophilicity_ev 3.010080202225679

OPENEYE_Name (5-~{tert}-butyl-2,4-dihydroxy-phenyl)-phenyl-methanone

SMILES c1ccc(cc1)C(=O)c2cc(c(cc2O)O)C(C)(C)C

Canonical_SMILES Oc1cc(O)c(cc1C(=O)c1ccccc1)C(C)(C)C

InChI 1/C17H18O3/c1-17(2,3)13-9-12(14(18)10-15(13)19)16(20)11-7-5-4-6-8-11/h4-10,18-19H,1-3H3

InChI_3D 1S/C17H18O3/c1-17(2,3)13-9-12(14(18)10-15(13)19)16(20)11-7-5-4-6-8-11/h4-10,18-19H,1-3H3

AuxInfo 1/0/N:14,15,16,1,2,3,4,5,6,7,8,9,10,11,12,13,17,19,20,18/E:(1,2,3)(5,6)(7,8)/rA:38nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s6;d7s9;s7d10;s8s9;;;;s10s14s15s16;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.3801,3.3829,0;2.3832,5.388,0;0,2.0104,0;1.5155,3.8854,0;3.2507,3.8855,0;1.5126,4.8854,0;3.2566,4.8906,0;0,3.0104,0;4.6178,4.2475,0;4.9798,2.8804,0;3.6127,2.5184,0;4.1152,3.3829,0;-.866,3.5104,0;.6459,5.3842,0;4.7721,5.7656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3794,2.8829,0;2.3817,5.888,0;4.1855,4.4987,0;5.05,3.9962,0;4.869,4.6797,0;5.231,3.3126,0;5.412,2.6291,0;4.7285,2.4481,0;3.1804,2.7697,0;4.0449,2.2671,0;3.3614,2.0861,0;.6452,5.8842,0;4.7721,6.2656,0;

Duplicates ChEBI183893

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183893.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183893.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183893.sdf

Formula	C₁₇H₁₈O₃
MW	270.33
InChIKey	HSYUVRRTSSSDJI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	3.6263
PSA	57.53
MR	79.6325
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.17973
PM7_Total_Energy_ev	-3217.09267
PM7_Electronic_Energy_ev	-22828.01627
PM7_Dipole_Debye	3.31713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.194
PM7_LUMO_Energy_ev	-0.837
PM7_COSMO_Area_square_ang	293.96
PM7_COSMO_Volue_cubic_ang	336.7
PM7_Electron_Affinity_ev	0.837
PM7_Ionization_Energy_ev	9.194
PM7_Energy_Gap_ev	8.357
PM7_Global_Hardness_ev	4.1785
PM7_Global_Softness_ev	0.23932033026205576
PM7_Chemical_Potential_ev	-5.0155
PM7_Electronigativity_ev	5.0155
PM7_Back_Donation_Energy_ev	-1.044625
PM7_Electrophilicity_ev	3.010080202225679
OPENEYE_Name	(5-~{tert}-butyl-2,4-dihydroxy-phenyl)-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)c2cc(c(cc2O)O)C(C)(C)C
Canonical_SMILES	Oc1cc(O)c(cc1C(=O)c1ccccc1)C(C)(C)C
InChI	1/C17H18O3/c1-17(2,3)13-9-12(14(18)10-15(13)19)16(20)11-7-5-4-6-8-11/h4-10,18-19H,1-3H3
InChI_3D	1S/C17H18O3/c1-17(2,3)13-9-12(14(18)10-15(13)19)16(20)11-7-5-4-6-8-11/h4-10,18-19H,1-3H3
AuxInfo	1/0/N:14,15,16,1,2,3,4,5,6,7,8,9,10,11,12,13,17,19,20,18/E:(1,2,3)(5,6)(7,8)/rA:38nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s6;d7s9;s7d10;s8s9;;;;s10s14s15s16;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.3801,3.3829,0;2.3832,5.388,0;0,2.0104,0;1.5155,3.8854,0;3.2507,3.8855,0;1.5126,4.8854,0;3.2566,4.8906,0;0,3.0104,0;4.6178,4.2475,0;4.9798,2.8804,0;3.6127,2.5184,0;4.1152,3.3829,0;-.866,3.5104,0;.6459,5.3842,0;4.7721,5.7656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3794,2.8829,0;2.3817,5.888,0;4.1855,4.4987,0;5.05,3.9962,0;4.869,4.6797,0;5.231,3.3126,0;5.412,2.6291,0;4.7285,2.4481,0;3.1804,2.7697,0;4.0449,2.2671,0;3.3614,2.0861,0;.6452,5.8842,0;4.7721,6.2656,0;
Duplicates	ChEBI183893
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183893.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183893.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183893.sdf