CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194588 (2537206)

Formula C₂₁H₁₆N₂O₂

MW 328.37

InChIKey SZXNUIIIJJZPSA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 4.62828

PSA 76.11

MR 97.3639

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.28073

PM7_Total_Energy_ev -3756.93002

PM7_Electronic_Energy_ev -27413.26148

PM7_Dipole_Debye 5.77754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev -1.053

PM7_COSMO_Area_square_ang 361.46

PM7_COSMO_Volue_cubic_ang 398.02

PM7_Electron_Affinity_ev 1.053

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 7.829

PM7_Global_Hardness_ev 3.9145

PM7_Global_Softness_ev 0.2554604674926555

PM7_Chemical_Potential_ev -4.9675

PM7_Electronigativity_ev 4.9675

PM7_Back_Donation_Energy_ev -0.978625

PM7_Electrophilicity_ev 3.1518784327500318

OPENEYE_Name 3-(3-amino-4-benzoyl-phenyl)-5-methoxy-benzonitrile

SMILES C(#N)c1cc(cc(c1)OC)c2ccc(c(c2)N)C(=O)c3ccccc3

Canonical_SMILES COc1cc(C#N)cc(c1)c1ccc(c(c1)N)C(=O)c1ccccc1

InChI 1/C21H16N2O2/c1-25-18-10-14(13-22)9-17(11-18)16-7-8-19(20(23)12-16)21(24)15-5-3-2-4-6-15/h2-12H,23H2,1H3

InChI_3D 1S/C21H16N2O2/c1-25-18-10-14(13-22)9-17(11-18)16-7-8-19(20(23)12-16)21(24)15-5-3-2-4-6-15/h2-12H,23H2,1H3

AuxInfo 1/0/N:21,2,3,4,6,7,5,8,9,10,12,11,1,13,16,14,15,19,17,18,20,22,23,24,25/E:(3,4)(5,6)/rA:41nCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;;;;s1d9s10;s5d11;s9d12s14;d6s7;s8;s11d17;d10s12;s16s17;;t1;s18;d20;s19s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s23;s23;/rC:-6.0725,5.2349,0;;-.8675,.4975,0;.8675,.4975,0;-2.6011,4.2552,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7351,3.7552,0;-4.3398,5.2488,0;-5.2161,6.7464,0;-1.738,5.7604,0;-3.4811,6.7566,0;-5.2102,5.7413,0;-2.607,5.2552,0;-3.4752,5.7514,0;0,2.0104,0;-.866,4.2604,0;-.8631,5.2655,0;-4.3516,7.2592,0;0,3.7604,0;-3.4943,8.7642,0;-6.9349,4.7286,0;.0015,5.7681,0;.866,4.2604,0;-4.3574,8.2592,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0334,4.0039,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7343,3.2552,0;-4.3369,4.7488,0;-5.6513,6.9926,0;-1.7409,6.2604,0;-3.0488,7.0078,0;-3.2418,8.3327,0;-3.7469,9.1958,0;-3.0628,9.0168,0;.4352,5.5194,0;0,6.2681,0;

Duplicates CHEMBL5194588;CHEMBL5206531_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194588.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194588.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194588.sdf

Formula	C₂₁H₁₆N₂O₂
MW	328.37
InChIKey	SZXNUIIIJJZPSA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	4.62828
PSA	76.11
MR	97.3639
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.28073
PM7_Total_Energy_ev	-3756.93002
PM7_Electronic_Energy_ev	-27413.26148
PM7_Dipole_Debye	5.77754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	-1.053
PM7_COSMO_Area_square_ang	361.46
PM7_COSMO_Volue_cubic_ang	398.02
PM7_Electron_Affinity_ev	1.053
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	7.829
PM7_Global_Hardness_ev	3.9145
PM7_Global_Softness_ev	0.2554604674926555
PM7_Chemical_Potential_ev	-4.9675
PM7_Electronigativity_ev	4.9675
PM7_Back_Donation_Energy_ev	-0.978625
PM7_Electrophilicity_ev	3.1518784327500318
OPENEYE_Name	3-(3-amino-4-benzoyl-phenyl)-5-methoxy-benzonitrile
SMILES	C(#N)c1cc(cc(c1)OC)c2ccc(c(c2)N)C(=O)c3ccccc3
Canonical_SMILES	COc1cc(C#N)cc(c1)c1ccc(c(c1)N)C(=O)c1ccccc1
InChI	1/C21H16N2O2/c1-25-18-10-14(13-22)9-17(11-18)16-7-8-19(20(23)12-16)21(24)15-5-3-2-4-6-15/h2-12H,23H2,1H3
InChI_3D	1S/C21H16N2O2/c1-25-18-10-14(13-22)9-17(11-18)16-7-8-19(20(23)12-16)21(24)15-5-3-2-4-6-15/h2-12H,23H2,1H3
AuxInfo	1/0/N:21,2,3,4,6,7,5,8,9,10,12,11,1,13,16,14,15,19,17,18,20,22,23,24,25/E:(3,4)(5,6)/rA:41nCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;;;;s1d9s10;s5d11;s9d12s14;d6s7;s8;s11d17;d10s12;s16s17;;t1;s18;d20;s19s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s23;s23;/rC:-6.0725,5.2349,0;;-.8675,.4975,0;.8675,.4975,0;-2.6011,4.2552,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7351,3.7552,0;-4.3398,5.2488,0;-5.2161,6.7464,0;-1.738,5.7604,0;-3.4811,6.7566,0;-5.2102,5.7413,0;-2.607,5.2552,0;-3.4752,5.7514,0;0,2.0104,0;-.866,4.2604,0;-.8631,5.2655,0;-4.3516,7.2592,0;0,3.7604,0;-3.4943,8.7642,0;-6.9349,4.7286,0;.0015,5.7681,0;.866,4.2604,0;-4.3574,8.2592,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0334,4.0039,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7343,3.2552,0;-4.3369,4.7488,0;-5.6513,6.9926,0;-1.7409,6.2604,0;-3.0488,7.0078,0;-3.2418,8.3327,0;-3.7469,9.1958,0;-3.0628,9.0168,0;.4352,5.5194,0;0,6.2681,0;
Duplicates	CHEMBL5194588;CHEMBL5206531_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194588.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194588.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194588.sdf