CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195494 (2538219)

Formula C₂₁H₁₅NO₃

MW 329.35

InChIKey DFKAIWZOIFKXDO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.17048

PSA 70.32

MR 94.9825

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.95544

PM7_Total_Energy_ev -3852.35211

PM7_Electronic_Energy_ev -27019.4276

PM7_Dipole_Debye 7.99791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.582

PM7_LUMO_Energy_ev -1.153

PM7_COSMO_Area_square_ang 361.9

PM7_COSMO_Volue_cubic_ang 394.43

PM7_Electron_Affinity_ev 1.153

PM7_Ionization_Energy_ev 9.582

PM7_Energy_Gap_ev 8.429

PM7_Global_Hardness_ev 4.2145

PM7_Global_Softness_ev 0.23727607070826906

PM7_Chemical_Potential_ev -5.3675

PM7_Electronigativity_ev 5.3675

PM7_Back_Donation_Energy_ev -1.053625

PM7_Electrophilicity_ev 3.4179684719421046

OPENEYE_Name 3-[4-(4-hydroxybenzoyl)phenyl]-5-methoxy-benzonitrile

SMILES C(#N)c1cc(cc(c1)OC)c2ccc(cc2)C(=O)c3ccc(cc3)O

Canonical_SMILES COc1cc(C#N)cc(c1)c1ccc(cc1)C(=O)c1ccc(cc1)O

InChI 1/C21H15NO3/c1-25-20-11-14(13-22)10-18(12-20)15-2-4-16(5-3-15)21(24)17-6-8-19(23)9-7-17/h2-12,23H,1H3

InChI_3D 1S/C21H15NO3/c1-25-20-11-14(13-22)10-18(12-20)15-2-4-16(5-3-15)21(24)17-6-8-19(23)9-7-17/h2-12,23H,1H3

AuxInfo 1/0/N:21,2,3,4,5,6,7,8,9,10,11,12,1,13,14,16,17,15,18,19,20,22,24,23,25/E:(2,3)(4,5)(6,7)(8,9)/rA:40nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;;;s1d10s11;s2d3;s10d12s14;s4d5;s6d7;s8d9;d11s12;s16s17;;t1;d20;s18;s19s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s24;/rC:1.7372,-2.9988,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,3.7579,0;-.8631,5.2604,0;-2.6012,4.2605,0;-1.7337,5.763,0;.8653,-1.5013,0;-.0001,-3.0052,0;-.8698,-1.5039,0;.8697,-2.5013,0;;0,-1,0;0,2.0104,0;-.866,4.2604,0;-2.6071,5.2656,0;-.8743,-2.509,0;0,3.7604,0;-2.6063,-2.5115,0;2.6046,-3.4963,0;.866,4.2604,0;-3.4731,5.7656,0;-1.7396,-3.0103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,3.2579,0;-.4297,5.5098,0;-3.0334,4.0092,0;-1.7322,6.263,0;1.298,-1.2506,0;.0021,-3.5052,0;-1.3024,-1.2532,0;-2.3569,-2.0781,0;-2.8557,-2.9449,0;-3.0397,-2.2621,0;-3.9061,5.5156,0;

Duplicates CHEMBL5195494

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195494.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195494.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195494.sdf

Formula	C₂₁H₁₅NO₃
MW	329.35
InChIKey	DFKAIWZOIFKXDO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.17048
PSA	70.32
MR	94.9825
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.95544
PM7_Total_Energy_ev	-3852.35211
PM7_Electronic_Energy_ev	-27019.4276
PM7_Dipole_Debye	7.99791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.582
PM7_LUMO_Energy_ev	-1.153
PM7_COSMO_Area_square_ang	361.9
PM7_COSMO_Volue_cubic_ang	394.43
PM7_Electron_Affinity_ev	1.153
PM7_Ionization_Energy_ev	9.582
PM7_Energy_Gap_ev	8.429
PM7_Global_Hardness_ev	4.2145
PM7_Global_Softness_ev	0.23727607070826906
PM7_Chemical_Potential_ev	-5.3675
PM7_Electronigativity_ev	5.3675
PM7_Back_Donation_Energy_ev	-1.053625
PM7_Electrophilicity_ev	3.4179684719421046
OPENEYE_Name	3-[4-(4-hydroxybenzoyl)phenyl]-5-methoxy-benzonitrile
SMILES	C(#N)c1cc(cc(c1)OC)c2ccc(cc2)C(=O)c3ccc(cc3)O
Canonical_SMILES	COc1cc(C#N)cc(c1)c1ccc(cc1)C(=O)c1ccc(cc1)O
InChI	1/C21H15NO3/c1-25-20-11-14(13-22)10-18(12-20)15-2-4-16(5-3-15)21(24)17-6-8-19(23)9-7-17/h2-12,23H,1H3
InChI_3D	1S/C21H15NO3/c1-25-20-11-14(13-22)10-18(12-20)15-2-4-16(5-3-15)21(24)17-6-8-19(23)9-7-17/h2-12,23H,1H3
AuxInfo	1/0/N:21,2,3,4,5,6,7,8,9,10,11,12,1,13,14,16,17,15,18,19,20,22,24,23,25/E:(2,3)(4,5)(6,7)(8,9)/rA:40nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;;;s1d10s11;s2d3;s10d12s14;s4d5;s6d7;s8d9;d11s12;s16s17;;t1;d20;s18;s19s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s24;/rC:1.7372,-2.9988,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,3.7579,0;-.8631,5.2604,0;-2.6012,4.2605,0;-1.7337,5.763,0;.8653,-1.5013,0;-.0001,-3.0052,0;-.8698,-1.5039,0;.8697,-2.5013,0;;0,-1,0;0,2.0104,0;-.866,4.2604,0;-2.6071,5.2656,0;-.8743,-2.509,0;0,3.7604,0;-2.6063,-2.5115,0;2.6046,-3.4963,0;.866,4.2604,0;-3.4731,5.7656,0;-1.7396,-3.0103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,3.2579,0;-.4297,5.5098,0;-3.0334,4.0092,0;-1.7322,6.263,0;1.298,-1.2506,0;.0021,-3.5052,0;-1.3024,-1.2532,0;-2.3569,-2.0781,0;-2.8557,-2.9449,0;-3.0397,-2.2621,0;-3.9061,5.5156,0;
Duplicates	CHEMBL5195494
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195494.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195494.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195494.sdf