CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112385 (13575)

Formula C₂₂H₁₆O₂

MW 312.37

InChIKey VECJQPCZMNEKNR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.37

logP 4.8285

PSA 26.3

MR 96.2235

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.55041

PM7_Total_Energy_ev -3507.33007

PM7_Electronic_Energy_ev -26385.36766

PM7_Dipole_Debye 5.05824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.901

PM7_LUMO_Energy_ev -1.054

PM7_COSMO_Area_square_ang 329.74

PM7_COSMO_Volue_cubic_ang 373.17

PM7_Electron_Affinity_ev 1.054

PM7_Ionization_Energy_ev 8.901

PM7_Energy_Gap_ev 7.847

PM7_Global_Hardness_ev 3.9235

PM7_Global_Softness_ev 0.2548744743213967

PM7_Chemical_Potential_ev -4.9775

PM7_Electronigativity_ev 4.9775

PM7_Back_Donation_Energy_ev -0.980875

PM7_Electrophilicity_ev 3.157322065757614

OPENEYE_Name 10-[(4-methoxyphenyl)methylene]anthracen-9-one

SMILES c1ccc2c(c1)C(=Cc3ccc(cc3)OC)c4ccccc4C2=O

Canonical_SMILES COc1ccc(cc1)C=C1c2ccccc2C(=O)c2c1cccc2

InChI 1/C22H16O2/c1-24-16-12-10-15(11-13-16)14-21-17-6-2-4-8-19(17)22(23)20-9-5-3-7-18(20)21/h2-14H,1H3

InChI_3D 1S/C22H16O2/c1-24-16-12-10-15(11-13-16)14-21-17-6-2-4-8-19(17)22(23)20-9-5-3-7-18(20)21/h2-14H,1H3

AuxInfo 1/0/N:22,1,2,3,4,5,6,7,8,9,10,11,12,21,17,18,13,14,15,16,19,20,23,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/rA:40nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;s10;d5;d6;d7s13;d8s14;s9d10;s11d12;s13s14;s15s16;s17d19;;d20;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;s22;s22;/rC:;5.2158,.0003,0;0,1.0056,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;.8679,1.5134,0;4.3415,1.5149,0;4.9819,-2.6236,0;4.113,-4.1254,0;5.852,-3.1271,0;4.983,-4.6288,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;4.1168,-3.1253,0;5.8569,-4.1322,0;2.6038,-.4989,0;2.6012,1.5123,0;2.6021,-2.2489,0;7.589,-4.1338,0;2.5985,2.5123,0;6.7225,-4.633,0;-.4327,-.2506,0;5.6486,-.2501,0;-.4337,1.2543,0;5.6486,1.2581,0;.8677,-.9978,0;4.3417,-1.0013,0;.8679,2.0134,0;4.3406,2.0149,0;4.9817,-2.1236,0;3.6794,-4.3743,0;6.2845,-2.8762,0;4.9811,-5.1288,0;2.1689,-2.4985,0;7.3394,-3.7006,0;7.8386,-4.5671,0;8.0222,-3.8843,0;

Duplicates CHEMBL112385

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112385.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112385.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112385.sdf

Formula	C₂₂H₁₆O₂
MW	312.37
InChIKey	VECJQPCZMNEKNR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.37
logP	4.8285
PSA	26.3
MR	96.2235
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.55041
PM7_Total_Energy_ev	-3507.33007
PM7_Electronic_Energy_ev	-26385.36766
PM7_Dipole_Debye	5.05824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.901
PM7_LUMO_Energy_ev	-1.054
PM7_COSMO_Area_square_ang	329.74
PM7_COSMO_Volue_cubic_ang	373.17
PM7_Electron_Affinity_ev	1.054
PM7_Ionization_Energy_ev	8.901
PM7_Energy_Gap_ev	7.847
PM7_Global_Hardness_ev	3.9235
PM7_Global_Softness_ev	0.2548744743213967
PM7_Chemical_Potential_ev	-4.9775
PM7_Electronigativity_ev	4.9775
PM7_Back_Donation_Energy_ev	-0.980875
PM7_Electrophilicity_ev	3.157322065757614
OPENEYE_Name	10-[(4-methoxyphenyl)methylene]anthracen-9-one
SMILES	c1ccc2c(c1)C(=Cc3ccc(cc3)OC)c4ccccc4C2=O
Canonical_SMILES	COc1ccc(cc1)C=C1c2ccccc2C(=O)c2c1cccc2
InChI	1/C22H16O2/c1-24-16-12-10-15(11-13-16)14-21-17-6-2-4-8-19(17)22(23)20-9-5-3-7-18(20)21/h2-14H,1H3
InChI_3D	1S/C22H16O2/c1-24-16-12-10-15(11-13-16)14-21-17-6-2-4-8-19(17)22(23)20-9-5-3-7-18(20)21/h2-14H,1H3
AuxInfo	1/0/N:22,1,2,3,4,5,6,7,8,9,10,11,12,21,17,18,13,14,15,16,19,20,23,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/rA:40nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;s10;d5;d6;d7s13;d8s14;s9d10;s11d12;s13s14;s15s16;s17d19;;d20;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;s22;s22;/rC:;5.2158,.0003,0;0,1.0056,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;.8679,1.5134,0;4.3415,1.5149,0;4.9819,-2.6236,0;4.113,-4.1254,0;5.852,-3.1271,0;4.983,-4.6288,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;4.1168,-3.1253,0;5.8569,-4.1322,0;2.6038,-.4989,0;2.6012,1.5123,0;2.6021,-2.2489,0;7.589,-4.1338,0;2.5985,2.5123,0;6.7225,-4.633,0;-.4327,-.2506,0;5.6486,-.2501,0;-.4337,1.2543,0;5.6486,1.2581,0;.8677,-.9978,0;4.3417,-1.0013,0;.8679,2.0134,0;4.3406,2.0149,0;4.9817,-2.1236,0;3.6794,-4.3743,0;6.2845,-2.8762,0;4.9811,-5.1288,0;2.1689,-2.4985,0;7.3394,-3.7006,0;7.8386,-4.5671,0;8.0222,-3.8843,0;
Duplicates	CHEMBL112385
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112385.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112385.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112385.sdf