CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189910 (104025)

Formula C₂₀H₁₄O₃

MW 302.33

InChIKey PXMSSFOVGYLJLV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.396

PSA 46.53

MR 90.6635

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.95216

PM7_Total_Energy_ev -3529.95922

PM7_Electronic_Energy_ev -25695.99187

PM7_Dipole_Debye 3.39426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.625

PM7_LUMO_Energy_ev -1.626

PM7_COSMO_Area_square_ang 308.77

PM7_COSMO_Volue_cubic_ang 351.03

PM7_Electron_Affinity_ev 1.626

PM7_Ionization_Energy_ev 8.625

PM7_Energy_Gap_ev 6.999

PM7_Global_Hardness_ev 3.4995

PM7_Global_Softness_ev 0.2857551078725532

PM7_Chemical_Potential_ev -5.1255

PM7_Electronigativity_ev 5.1255

PM7_Back_Donation_Energy_ev -0.874875

PM7_Electrophilicity_ev 3.753500535790827

OPENEYE_Name 9-(4-hydroxyphenyl)-2-methoxy-phenalen-1-one

SMILES c1cc2ccc(c3c2c(c1)C=C(C3=O)OC)c4ccc(cc4)O

Canonical_SMILES COC1=Cc2cccc3c2c(C1=O)c(cc3)c1ccc(cc1)O

InChI 1/C20H14O3/c1-23-17-11-14-4-2-3-13-7-10-16(19(18(13)14)20(17)22)12-5-8-15(21)9-6-12/h2-11,21H,1H3

InChI_3D 1S/C20H14O3/c1-23-17-11-14-4-2-3-13-7-10-16(19(18(13)14)20(17)22)12-5-8-15(21)9-6-12/h2-11,21H,1H3

AuxInfo 1/0/N:20,1,2,7,5,6,3,8,9,4,17,12,10,14,16,13,19,11,15,18,22,21,23/E:(5,6)(8,9)/rA:37nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;d5;s6;s2s3;d10;s5d6;s4s12;d7s11;s11d13;s8d9;s14;s15;d17s18;;d18;s16;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s20;s20;s20;s22;/rC:;.8707,-.4993,0;2.6039,-.5053,0;3.4805,-.0074,0;4.9961,2.8775,0;5.8647,1.3756,0;0,1.0089,0;5.8662,3.3808,0;6.7348,1.8788,0;1.7371,0,0;1.7393,1.0052,0;4.9997,1.8775,0;3.4848,1.0014,0;.8707,1.5185,0;2.6132,1.498,0;6.74,2.884,0;.8761,2.5245,0;2.6262,2.5061,0;1.7576,3.0193,0;.9083,4.5288,0;3.4979,2.9961,0;7.6057,3.3846,0;1.7687,4.0192,0;-.4326,-.2506,0;.8712,-.9993,0;2.6011,-1.0053,0;3.9121,-.2598,0;4.5625,3.1266,0;5.8643,.8756,0;-.4338,1.2576,0;5.8644,3.8808,0;7.1673,1.6279,0;.4453,2.7783,0;1.163,4.959,0;.6535,4.0986,0;.478,4.7836,0;7.6053,3.8846,0;

Duplicates ChEBI189910

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189910.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189910.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189910.sdf

Formula	C₂₀H₁₄O₃
MW	302.33
InChIKey	PXMSSFOVGYLJLV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.396
PSA	46.53
MR	90.6635
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.95216
PM7_Total_Energy_ev	-3529.95922
PM7_Electronic_Energy_ev	-25695.99187
PM7_Dipole_Debye	3.39426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.625
PM7_LUMO_Energy_ev	-1.626
PM7_COSMO_Area_square_ang	308.77
PM7_COSMO_Volue_cubic_ang	351.03
PM7_Electron_Affinity_ev	1.626
PM7_Ionization_Energy_ev	8.625
PM7_Energy_Gap_ev	6.999
PM7_Global_Hardness_ev	3.4995
PM7_Global_Softness_ev	0.2857551078725532
PM7_Chemical_Potential_ev	-5.1255
PM7_Electronigativity_ev	5.1255
PM7_Back_Donation_Energy_ev	-0.874875
PM7_Electrophilicity_ev	3.753500535790827
OPENEYE_Name	9-(4-hydroxyphenyl)-2-methoxy-phenalen-1-one
SMILES	c1cc2ccc(c3c2c(c1)C=C(C3=O)OC)c4ccc(cc4)O
Canonical_SMILES	COC1=Cc2cccc3c2c(C1=O)c(cc3)c1ccc(cc1)O
InChI	1/C20H14O3/c1-23-17-11-14-4-2-3-13-7-10-16(19(18(13)14)20(17)22)12-5-8-15(21)9-6-12/h2-11,21H,1H3
InChI_3D	1S/C20H14O3/c1-23-17-11-14-4-2-3-13-7-10-16(19(18(13)14)20(17)22)12-5-8-15(21)9-6-12/h2-11,21H,1H3
AuxInfo	1/0/N:20,1,2,7,5,6,3,8,9,4,17,12,10,14,16,13,19,11,15,18,22,21,23/E:(5,6)(8,9)/rA:37nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;d5;s6;s2s3;d10;s5d6;s4s12;d7s11;s11d13;s8d9;s14;s15;d17s18;;d18;s16;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s20;s20;s20;s22;/rC:;.8707,-.4993,0;2.6039,-.5053,0;3.4805,-.0074,0;4.9961,2.8775,0;5.8647,1.3756,0;0,1.0089,0;5.8662,3.3808,0;6.7348,1.8788,0;1.7371,0,0;1.7393,1.0052,0;4.9997,1.8775,0;3.4848,1.0014,0;.8707,1.5185,0;2.6132,1.498,0;6.74,2.884,0;.8761,2.5245,0;2.6262,2.5061,0;1.7576,3.0193,0;.9083,4.5288,0;3.4979,2.9961,0;7.6057,3.3846,0;1.7687,4.0192,0;-.4326,-.2506,0;.8712,-.9993,0;2.6011,-1.0053,0;3.9121,-.2598,0;4.5625,3.1266,0;5.8643,.8756,0;-.4338,1.2576,0;5.8644,3.8808,0;7.1673,1.6279,0;.4453,2.7783,0;1.163,4.959,0;.6535,4.0986,0;.478,4.7836,0;7.6053,3.8846,0;
Duplicates	ChEBI189910
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189910.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189910.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189910.sdf