CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189567 (2531657)

Formula C₂₁H₁₇NO

MW 299.37

InChIKey OGFQSXNUTYBQGR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

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 5.39

logP 4.82468

PSA 33.02

MR 92.538

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.62018

PM7_Total_Energy_ev -3288.98646

PM7_Electronic_Energy_ev -23527.73379

PM7_Dipole_Debye 6.02409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.333

PM7_LUMO_Energy_ev -0.828

PM7_COSMO_Area_square_ang 349.91

PM7_COSMO_Volue_cubic_ang 382.7

PM7_Electron_Affinity_ev 0.828

PM7_Ionization_Energy_ev 9.333

PM7_Energy_Gap_ev 8.505

PM7_Global_Hardness_ev 4.2525

PM7_Global_Softness_ev 0.23515579071134626

PM7_Chemical_Potential_ev -5.0805

PM7_Electronigativity_ev 5.0805

PM7_Back_Donation_Energy_ev -1.063125

PM7_Electrophilicity_ev 3.0348595238095237

OPENEYE_Name 3-(4-benzylphenyl)-5-methoxy-benzonitrile

SMILES C(#N)c1cc(cc(c1)OC)c2ccc(cc2)Cc3ccccc3

Canonical_SMILES COc1cc(C#N)cc(c1)c1ccc(cc1)Cc1ccccc1

InChI 1/C21H17NO/c1-23-21-13-18(15-22)12-20(14-21)19-9-7-17(8-10-19)11-16-5-3-2-4-6-16/h2-10,12-14H,11H2,1H3

InChI_3D 1S/C21H17NO/c1-23-21-13-18(15-22)12-20(14-21)19-9-7-17(8-10-19)11-16-5-3-2-4-6-16/h2-10,12-14H,11H2,1H3

AuxInfo 1/0/N:20,2,3,4,7,8,9,10,5,6,21,11,12,13,1,17,18,14,15,16,19,22,23/E:(3,4)(5,6)(7,8)(9,10)/rA:40nCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;;;;s1d11s12;s5d6;s11d13s15;d7s8;s9d10;d12s13;;s17s18;t1;s19s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;/rC:-1.7372,9.0196,0;;-.8675,.4975,0;.8675,.4975,0;.8675,5.5233,0;-.8675,5.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,4.5181,0;-.8675,4.5181,0;-.8653,7.5221,0;.0001,9.026,0;.8698,7.5247,0;-.8697,8.5221,0;0,6.0208,0;0,7.0208,0;0,2.0104,0;0,4.0104,0;.8743,8.5298,0;2.6063,8.5323,0;0,3.0104,0;-2.6046,9.5171,0;1.7396,9.0311,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,5.7739,0;-1.3002,5.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,4.2694,0;-1.3012,4.2694,0;-1.298,7.2714,0;-.0021,9.526,0;1.3024,7.274,0;2.3569,8.0989,0;2.8557,8.9657,0;3.0397,8.2829,0;-.5,3.0104,0;.5,3.0104,0;

Duplicates CHEMBL5189567

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189567.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189567.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189567.sdf

Formula	C₂₁H₁₇NO
MW	299.37
InChIKey	OGFQSXNUTYBQGR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
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	5.39
logP	4.82468
PSA	33.02
MR	92.538
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.62018
PM7_Total_Energy_ev	-3288.98646
PM7_Electronic_Energy_ev	-23527.73379
PM7_Dipole_Debye	6.02409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.333
PM7_LUMO_Energy_ev	-0.828
PM7_COSMO_Area_square_ang	349.91
PM7_COSMO_Volue_cubic_ang	382.7
PM7_Electron_Affinity_ev	0.828
PM7_Ionization_Energy_ev	9.333
PM7_Energy_Gap_ev	8.505
PM7_Global_Hardness_ev	4.2525
PM7_Global_Softness_ev	0.23515579071134626
PM7_Chemical_Potential_ev	-5.0805
PM7_Electronigativity_ev	5.0805
PM7_Back_Donation_Energy_ev	-1.063125
PM7_Electrophilicity_ev	3.0348595238095237
OPENEYE_Name	3-(4-benzylphenyl)-5-methoxy-benzonitrile
SMILES	C(#N)c1cc(cc(c1)OC)c2ccc(cc2)Cc3ccccc3
Canonical_SMILES	COc1cc(C#N)cc(c1)c1ccc(cc1)Cc1ccccc1
InChI	1/C21H17NO/c1-23-21-13-18(15-22)12-20(14-21)19-9-7-17(8-10-19)11-16-5-3-2-4-6-16/h2-10,12-14H,11H2,1H3
InChI_3D	1S/C21H17NO/c1-23-21-13-18(15-22)12-20(14-21)19-9-7-17(8-10-19)11-16-5-3-2-4-6-16/h2-10,12-14H,11H2,1H3
AuxInfo	1/0/N:20,2,3,4,7,8,9,10,5,6,21,11,12,13,1,17,18,14,15,16,19,22,23/E:(3,4)(5,6)(7,8)(9,10)/rA:40nCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;;;;s1d11s12;s5d6;s11d13s15;d7s8;s9d10;d12s13;;s17s18;t1;s19s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;/rC:-1.7372,9.0196,0;;-.8675,.4975,0;.8675,.4975,0;.8675,5.5233,0;-.8675,5.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,4.5181,0;-.8675,4.5181,0;-.8653,7.5221,0;.0001,9.026,0;.8698,7.5247,0;-.8697,8.5221,0;0,6.0208,0;0,7.0208,0;0,2.0104,0;0,4.0104,0;.8743,8.5298,0;2.6063,8.5323,0;0,3.0104,0;-2.6046,9.5171,0;1.7396,9.0311,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,5.7739,0;-1.3002,5.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,4.2694,0;-1.3012,4.2694,0;-1.298,7.2714,0;-.0021,9.526,0;1.3024,7.274,0;2.3569,8.0989,0;2.8557,8.9657,0;3.0397,8.2829,0;-.5,3.0104,0;.5,3.0104,0;
Duplicates	CHEMBL5189567
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189567.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189567.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189567.sdf