CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111154 (12114)

Formula C₂₁H₁₆O₂

MW 300.36

InChIKey ZVVWCUYMMPSAFB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

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 4.83

logP 4.8956

PSA 29.46

MR 92.7

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.9711

PM7_Total_Energy_ev -3384.92434

PM7_Electronic_Energy_ev -25281.93732

PM7_Dipole_Debye 1.76851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.58

PM7_LUMO_Energy_ev -0.206

PM7_COSMO_Area_square_ang 317.96

PM7_COSMO_Volue_cubic_ang 361.45

PM7_Electron_Affinity_ev 0.206

PM7_Ionization_Energy_ev 8.58

PM7_Energy_Gap_ev 8.374

PM7_Global_Hardness_ev 4.187

PM7_Global_Softness_ev 0.23883448770002388

PM7_Chemical_Potential_ev -4.393

PM7_Electronigativity_ev 4.393

PM7_Back_Donation_Energy_ev -1.04675

PM7_Electrophilicity_ev 2.304567590160019

OPENEYE_Name 4-(3-phenyl-4~{H}-chromen-2-yl)phenol

SMILES c1ccc(cc1)C2=C(Oc3ccccc3C2)c4ccc(cc4)O

Canonical_SMILES Oc1ccc(cc1)C1=C(Cc2c(O1)cccc2)c1ccccc1

InChI 1/C21H16O2/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/h1-13,22H,14H2

InChI_3D 1S/C21H16O2/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/h1-13,22H,14H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,10,11,8,9,12,13,21,14,15,16,18,19,17,20,23,22/E:(2,3)(6,7)(10,11)(12,13)/rA:39nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;s5;d8;s9;d6s7;s8d9;d10;d11s16;s12d13;s14;s15d19;s16s19;s17s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s23;/rC:6.7277,-1.8925,0;5.8617,-2.3927,0;6.7332,-.8925,0;;0,1.0057,0;4.9925,-1.8878,0;5.8641,-.3876,0;4.344,2.5014,0;5.208,.9968,0;.868,-.4978,0;.868,1.5138,0;5.2157,3.002,0;6.0797,1.4974,0;4.9893,-.8827,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;7.16,-2.1437,0;5.8611,-2.8927,0;7.1673,-.6443,0;-.4327,-.2506,0;-.4338,1.2544,0;4.5596,-2.1379,0;5.8669,.1124,0;3.9112,2.7518,0;5.2061,.4968,0;.8677,-.9978,0;.8678,2.0138,0;5.2154,3.502,0;6.5114,1.2451,0;2.9228,-.8872,0;2.2803,-.8855,0;6.9563,3.5005,0;

Duplicates CHEMBL111154

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111154.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111154.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111154.sdf

Formula	C₂₁H₁₆O₂
MW	300.36
InChIKey	ZVVWCUYMMPSAFB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
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	4.83
logP	4.8956
PSA	29.46
MR	92.7
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.9711
PM7_Total_Energy_ev	-3384.92434
PM7_Electronic_Energy_ev	-25281.93732
PM7_Dipole_Debye	1.76851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.58
PM7_LUMO_Energy_ev	-0.206
PM7_COSMO_Area_square_ang	317.96
PM7_COSMO_Volue_cubic_ang	361.45
PM7_Electron_Affinity_ev	0.206
PM7_Ionization_Energy_ev	8.58
PM7_Energy_Gap_ev	8.374
PM7_Global_Hardness_ev	4.187
PM7_Global_Softness_ev	0.23883448770002388
PM7_Chemical_Potential_ev	-4.393
PM7_Electronigativity_ev	4.393
PM7_Back_Donation_Energy_ev	-1.04675
PM7_Electrophilicity_ev	2.304567590160019
OPENEYE_Name	4-(3-phenyl-4~{H}-chromen-2-yl)phenol
SMILES	c1ccc(cc1)C2=C(Oc3ccccc3C2)c4ccc(cc4)O
Canonical_SMILES	Oc1ccc(cc1)C1=C(Cc2c(O1)cccc2)c1ccccc1
InChI	1/C21H16O2/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/h1-13,22H,14H2
InChI_3D	1S/C21H16O2/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/h1-13,22H,14H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,10,11,8,9,12,13,21,14,15,16,18,19,17,20,23,22/E:(2,3)(6,7)(10,11)(12,13)/rA:39nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;s5;d8;s9;d6s7;s8d9;d10;d11s16;s12d13;s14;s15d19;s16s19;s17s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s23;/rC:6.7277,-1.8925,0;5.8617,-2.3927,0;6.7332,-.8925,0;;0,1.0057,0;4.9925,-1.8878,0;5.8641,-.3876,0;4.344,2.5014,0;5.208,.9968,0;.868,-.4978,0;.868,1.5138,0;5.2157,3.002,0;6.0797,1.4974,0;4.9893,-.8827,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;7.16,-2.1437,0;5.8611,-2.8927,0;7.1673,-.6443,0;-.4327,-.2506,0;-.4338,1.2544,0;4.5596,-2.1379,0;5.8669,.1124,0;3.9112,2.7518,0;5.2061,.4968,0;.8677,-.9978,0;.8678,2.0138,0;5.2154,3.502,0;6.5114,1.2451,0;2.9228,-.8872,0;2.2803,-.8855,0;6.9563,3.5005,0;
Duplicates	CHEMBL111154
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111154.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111154.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111154.sdf