CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108430_s0 (9017)

Formula C₂₁H₁₈O₂

MW 302.37

InChIKey BWPAIAWRIIERJT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 4.8522

PSA 29.46

MR 91.59

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.32244

PM7_Total_Energy_ev -3412.31497

PM7_Electronic_Energy_ev -26189.73178

PM7_Dipole_Debye 1.63831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev 0.039

PM7_COSMO_Area_square_ang 318.6

PM7_COSMO_Volue_cubic_ang 370.87

PM7_Electron_Affinity_ev -0.039

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 8.948

PM7_Global_Hardness_ev 4.474

PM7_Global_Softness_ev 0.22351363433169424

PM7_Chemical_Potential_ev -4.435

PM7_Electronigativity_ev 4.435

PM7_Back_Donation_Energy_ev -1.1185

PM7_Electrophilicity_ev 2.1981699821189093

OPENEYE_Name 4-[(2~{S},3~{R})-3-phenylchroman-2-yl]phenol

SMILES c1ccc(cc1)C2Cc3ccccc3OC2c4ccc(cc4)O

Canonical_SMILES Oc1ccc(cc1)[C@H]1Oc2ccccc2C[C@@H]1c1ccccc1

InChI 1/C21H18O2/c22-18-12-10-16(11-13-18)21-19(15-6-2-1-3-7-15)14-17-8-4-5-9-20(17)23-21/h1-13,19,21-22H,14H2

InChI_3D 1S/C21H18O2/c22-18-12-10-16(11-13-18)21-19(15-6-2-1-3-7-15)14-17-8-4-5-9-20(17)23-21/h1-13,19,21-22H,14H2/t19-,21-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,11,9,10,12,13,19,14,15,16,18,20,17,21,23,22/E:(2,3)(6,7)(10,11)(12,13)/rA:41cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;d6s7;s9d10;d8;d11s16;s12d13;s16;s14s19;s15s20;s17s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s21;s23;/rC:4.7511,-3.5412,0;3.7663,-3.3674,0;5.3986,-2.7791,0;;0,1.0057,0;3.4255,-2.4217,0;5.0577,-1.8334,0;.868,-.4978,0;3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;3.5253,3.6518,0;5.1541,3.054,0;4.0695,-1.6499,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5146,3.8295,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6052,1.5109,0;4.8591,4.7682,0;4.9207,-4.0116,0;3.4443,-3.7498,0;5.8906,-2.8681,0;-.4327,-.2506,0;-.4338,1.2544,0;2.9331,-2.3348,0;5.3815,-1.4524,0;.8677,-.9978,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;3.2038,4.0347,0;5.6469,3.138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.9696,.9156,0;4.5388,5.1521,0;

Duplicates CHEMBL108430_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108430_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108430_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108430_s0.sdf

Formula	C₂₁H₁₈O₂
MW	302.37
InChIKey	BWPAIAWRIIERJT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	4.8522
PSA	29.46
MR	91.59
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.32244
PM7_Total_Energy_ev	-3412.31497
PM7_Electronic_Energy_ev	-26189.73178
PM7_Dipole_Debye	1.63831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	0.039
PM7_COSMO_Area_square_ang	318.6
PM7_COSMO_Volue_cubic_ang	370.87
PM7_Electron_Affinity_ev	-0.039
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	8.948
PM7_Global_Hardness_ev	4.474
PM7_Global_Softness_ev	0.22351363433169424
PM7_Chemical_Potential_ev	-4.435
PM7_Electronigativity_ev	4.435
PM7_Back_Donation_Energy_ev	-1.1185
PM7_Electrophilicity_ev	2.1981699821189093
OPENEYE_Name	4-[(2~{S},3~{R})-3-phenylchroman-2-yl]phenol
SMILES	c1ccc(cc1)C2Cc3ccccc3OC2c4ccc(cc4)O
Canonical_SMILES	Oc1ccc(cc1)[C@H]1Oc2ccccc2C[C@@H]1c1ccccc1
InChI	1/C21H18O2/c22-18-12-10-16(11-13-18)21-19(15-6-2-1-3-7-15)14-17-8-4-5-9-20(17)23-21/h1-13,19,21-22H,14H2
InChI_3D	1S/C21H18O2/c22-18-12-10-16(11-13-18)21-19(15-6-2-1-3-7-15)14-17-8-4-5-9-20(17)23-21/h1-13,19,21-22H,14H2/t19-,21-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,11,9,10,12,13,19,14,15,16,18,20,17,21,23,22/E:(2,3)(6,7)(10,11)(12,13)/rA:41cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;d6s7;s9d10;d8;d11s16;s12d13;s16;s14s19;s15s20;s17s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s21;s23;/rC:4.7511,-3.5412,0;3.7663,-3.3674,0;5.3986,-2.7791,0;;0,1.0057,0;3.4255,-2.4217,0;5.0577,-1.8334,0;.868,-.4978,0;3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;3.5253,3.6518,0;5.1541,3.054,0;4.0695,-1.6499,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5146,3.8295,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6052,1.5109,0;4.8591,4.7682,0;4.9207,-4.0116,0;3.4443,-3.7498,0;5.8906,-2.8681,0;-.4327,-.2506,0;-.4338,1.2544,0;2.9331,-2.3348,0;5.3815,-1.4524,0;.8677,-.9978,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;3.2038,4.0347,0;5.6469,3.138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.9696,.9156,0;4.5388,5.1521,0;
Duplicates	CHEMBL108430_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108430_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108430_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108430_s0.sdf