CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185128 (2526888)

Formula C₂₁H₁₅NO₃

MW 329.35

InChIKey ACMGZKYPQDNHBB-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 4.32

logP 4.17048

PSA 70.32

MR 94.9825

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.45917

PM7_Total_Energy_ev -3852.27105

PM7_Electronic_Energy_ev -27488.51891

PM7_Dipole_Debye 6.72524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.476

PM7_LUMO_Energy_ev -1.012

PM7_COSMO_Area_square_ang 356.99

PM7_COSMO_Volue_cubic_ang 395.69

PM7_Electron_Affinity_ev 1.012

PM7_Ionization_Energy_ev 9.476

PM7_Energy_Gap_ev 8.464

PM7_Global_Hardness_ev 4.232

PM7_Global_Softness_ev 0.23629489603024575

PM7_Chemical_Potential_ev -5.244

PM7_Electronigativity_ev 5.244

PM7_Back_Donation_Energy_ev -1.058

PM7_Electrophilicity_ev 3.249

OPENEYE_Name 3-[4-(2-hydroxybenzoyl)phenyl]-5-methoxy-benzonitrile

SMILES C(#N)c1cc(cc(c1)OC)c2ccc(cc2)C(=O)c3ccccc3O

Canonical_SMILES COc1cc(C#N)cc(c1)c1ccc(cc1)C(=O)c1ccccc1O

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

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

AuxInfo 1/0/N:21,2,3,6,9,4,5,7,8,10,11,12,1,13,14,16,15,19,17,18,20,22,24,23,25/E:(6,7)(8,9)/rA:40nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;d2;;;s2;d4;s5;s3;;;;s1d10s11;s4d5;s10d12s14;s7d8;d6;d9s17;d11s12;s16s17;;t1;d20;s18;s19s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s24;/rC:6.7056,-2.8985,0;;-.8675,.4975,0;4.12,-.3896,0;4.9919,1.1104,0;.8675,.4975,0;3.2509,.1155,0;4.1228,1.6155,0;-.8675,1.5027,0;5.8491,-1.3922,0;7.5842,-1.3998,0;6.7233,.1066,0;6.7115,-1.8986,0;4.986,.1103,0;5.8506,-.3922,0;3.248,1.1207,0;.8675,1.5027,0;0,2.0104,0;7.5945,-.3947,0;1.735,2.0001,0;9.3266,-.4023,0;6.6998,-3.8985,0;1.7379,3.0001,0;0,3.0104,0;8.4628,.1015,0;0,-.5,0;-1.3001,.2469,0;4.1192,-.8896,0;5.426,1.3584,0;1.3001,.2469,0;2.8179,-.1345,0;4.1258,2.1155,0;-1.3012,1.7514,0;5.415,-1.6403,0;8.0154,-1.653,0;6.724,.6066,0;9.0747,-.8342,0;9.5785,.0296,0;9.7585,-.6542,0;-.433,3.2604,0;

Duplicates CHEMBL5185128

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185128.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185128.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185128.sdf

Formula	C₂₁H₁₅NO₃
MW	329.35
InChIKey	ACMGZKYPQDNHBB-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	4.32
logP	4.17048
PSA	70.32
MR	94.9825
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.45917
PM7_Total_Energy_ev	-3852.27105
PM7_Electronic_Energy_ev	-27488.51891
PM7_Dipole_Debye	6.72524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.476
PM7_LUMO_Energy_ev	-1.012
PM7_COSMO_Area_square_ang	356.99
PM7_COSMO_Volue_cubic_ang	395.69
PM7_Electron_Affinity_ev	1.012
PM7_Ionization_Energy_ev	9.476
PM7_Energy_Gap_ev	8.464
PM7_Global_Hardness_ev	4.232
PM7_Global_Softness_ev	0.23629489603024575
PM7_Chemical_Potential_ev	-5.244
PM7_Electronigativity_ev	5.244
PM7_Back_Donation_Energy_ev	-1.058
PM7_Electrophilicity_ev	3.249
OPENEYE_Name	3-[4-(2-hydroxybenzoyl)phenyl]-5-methoxy-benzonitrile
SMILES	C(#N)c1cc(cc(c1)OC)c2ccc(cc2)C(=O)c3ccccc3O
Canonical_SMILES	COc1cc(C#N)cc(c1)c1ccc(cc1)C(=O)c1ccccc1O
InChI	1/C21H15NO3/c1-25-18-11-14(13-22)10-17(12-18)15-6-8-16(9-7-15)21(24)19-4-2-3-5-20(19)23/h2-12,23H,1H3
InChI_3D	1S/C21H15NO3/c1-25-18-11-14(13-22)10-17(12-18)15-6-8-16(9-7-15)21(24)19-4-2-3-5-20(19)23/h2-12,23H,1H3
AuxInfo	1/0/N:21,2,3,6,9,4,5,7,8,10,11,12,1,13,14,16,15,19,17,18,20,22,24,23,25/E:(6,7)(8,9)/rA:40nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;d2;;;s2;d4;s5;s3;;;;s1d10s11;s4d5;s10d12s14;s7d8;d6;d9s17;d11s12;s16s17;;t1;d20;s18;s19s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s24;/rC:6.7056,-2.8985,0;;-.8675,.4975,0;4.12,-.3896,0;4.9919,1.1104,0;.8675,.4975,0;3.2509,.1155,0;4.1228,1.6155,0;-.8675,1.5027,0;5.8491,-1.3922,0;7.5842,-1.3998,0;6.7233,.1066,0;6.7115,-1.8986,0;4.986,.1103,0;5.8506,-.3922,0;3.248,1.1207,0;.8675,1.5027,0;0,2.0104,0;7.5945,-.3947,0;1.735,2.0001,0;9.3266,-.4023,0;6.6998,-3.8985,0;1.7379,3.0001,0;0,3.0104,0;8.4628,.1015,0;0,-.5,0;-1.3001,.2469,0;4.1192,-.8896,0;5.426,1.3584,0;1.3001,.2469,0;2.8179,-.1345,0;4.1258,2.1155,0;-1.3012,1.7514,0;5.415,-1.6403,0;8.0154,-1.653,0;6.724,.6066,0;9.0747,-.8342,0;9.5785,.0296,0;9.7585,-.6542,0;-.433,3.2604,0;
Duplicates	CHEMBL5185128
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185128.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185128.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185128.sdf