CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192785_s0 (2535216)

Formula C₂₁H₁₇NO₂

MW 315.37

InChIKey DXNXDNVKYUIPBA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 4.31558

PSA 53.25

MR 93.6998

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.44006

PM7_Total_Energy_ev -3584.08558

PM7_Electronic_Energy_ev -25878.25856

PM7_Dipole_Debye 5.05503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.496

PM7_LUMO_Energy_ev -0.99

PM7_COSMO_Area_square_ang 355.64

PM7_COSMO_Volue_cubic_ang 391.91

PM7_Electron_Affinity_ev 0.99

PM7_Ionization_Energy_ev 9.496

PM7_Energy_Gap_ev 8.506

PM7_Global_Hardness_ev 4.253

PM7_Global_Softness_ev 0.2351281448389372

PM7_Chemical_Potential_ev -5.243

PM7_Electronigativity_ev 5.243

PM7_Back_Donation_Energy_ev -1.06325

PM7_Electrophilicity_ev 3.231724547378321

OPENEYE_Name 3-[4-[(~{R})-hydroxy(phenyl)methyl]phenyl]-5-methoxy-benzonitrile

SMILES C(#N)c1cc(cc(c1)OC)c2ccc(cc2)C(c3ccccc3)O

Canonical_SMILES COc1cc(C#N)cc(c1)c1ccc(cc1)[C@@H](c1ccccc1)O

InChI 1/C21H17NO2/c1-24-20-12-15(14-22)11-19(13-20)16-7-9-18(10-8-16)21(23)17-5-3-2-4-6-17/h2-13,21,23H,1H3

InChI_3D 1S/C21H17NO2/c1-24-20-12-15(14-22)11-19(13-20)16-7-9-18(10-8-16)21(23)17-5-3-2-4-6-17/h2-13,21,23H,1H3/t21-/m1/s1

AuxInfo 1/0/N:20,2,3,4,7,8,5,6,9,10,11,12,13,1,14,15,17,18,16,19,21,22,23,24/E:(3,4)(5,6)(7,8)(9,10)/rA:41cCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;;;;s1d11s12;s5d6;s11d13s15;d7s8;s9d10;d12s13;;s17s18;t1;s21;s19s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s23;/rC:-1.7372,9.7696,0;;-.8675,.4975,0;.8675,.4975,0;.8675,6.2733,0;-.8675,6.2733,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,5.2681,0;-.8675,5.2681,0;-.8653,8.2721,0;.0001,9.776,0;.8698,8.2747,0;-.8697,9.2721,0;0,6.7708,0;0,7.7708,0;0,2.0104,0;0,4.7604,0;.8743,9.2798,0;2.6063,9.2823,0;0,3.7604,0;-2.6046,10.2671,0;-1,3.7604,0;1.7396,9.7811,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,6.5239,0;-1.3002,6.5239,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.0194,0;-1.3012,5.0194,0;-1.298,8.0214,0;-.0021,10.276,0;1.3024,8.024,0;2.3569,8.8489,0;2.8557,9.7157,0;3.0397,9.0329,0;.5,3.7604,0;-1.25,3.3274,0;

Duplicates CHEMBL5192785_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192785_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192785_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192785_s0.sdf

Formula	C₂₁H₁₇NO₂
MW	315.37
InChIKey	DXNXDNVKYUIPBA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	4.31558
PSA	53.25
MR	93.6998
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.44006
PM7_Total_Energy_ev	-3584.08558
PM7_Electronic_Energy_ev	-25878.25856
PM7_Dipole_Debye	5.05503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.496
PM7_LUMO_Energy_ev	-0.99
PM7_COSMO_Area_square_ang	355.64
PM7_COSMO_Volue_cubic_ang	391.91
PM7_Electron_Affinity_ev	0.99
PM7_Ionization_Energy_ev	9.496
PM7_Energy_Gap_ev	8.506
PM7_Global_Hardness_ev	4.253
PM7_Global_Softness_ev	0.2351281448389372
PM7_Chemical_Potential_ev	-5.243
PM7_Electronigativity_ev	5.243
PM7_Back_Donation_Energy_ev	-1.06325
PM7_Electrophilicity_ev	3.231724547378321
OPENEYE_Name	3-[4-[(~{R})-hydroxy(phenyl)methyl]phenyl]-5-methoxy-benzonitrile
SMILES	C(#N)c1cc(cc(c1)OC)c2ccc(cc2)C(c3ccccc3)O
Canonical_SMILES	COc1cc(C#N)cc(c1)c1ccc(cc1)[C@@H](c1ccccc1)O
InChI	1/C21H17NO2/c1-24-20-12-15(14-22)11-19(13-20)16-7-9-18(10-8-16)21(23)17-5-3-2-4-6-17/h2-13,21,23H,1H3
InChI_3D	1S/C21H17NO2/c1-24-20-12-15(14-22)11-19(13-20)16-7-9-18(10-8-16)21(23)17-5-3-2-4-6-17/h2-13,21,23H,1H3/t21-/m1/s1
AuxInfo	1/0/N:20,2,3,4,7,8,5,6,9,10,11,12,13,1,14,15,17,18,16,19,21,22,23,24/E:(3,4)(5,6)(7,8)(9,10)/rA:41cCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;;;;s1d11s12;s5d6;s11d13s15;d7s8;s9d10;d12s13;;s17s18;t1;s21;s19s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s23;/rC:-1.7372,9.7696,0;;-.8675,.4975,0;.8675,.4975,0;.8675,6.2733,0;-.8675,6.2733,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,5.2681,0;-.8675,5.2681,0;-.8653,8.2721,0;.0001,9.776,0;.8698,8.2747,0;-.8697,9.2721,0;0,6.7708,0;0,7.7708,0;0,2.0104,0;0,4.7604,0;.8743,9.2798,0;2.6063,9.2823,0;0,3.7604,0;-2.6046,10.2671,0;-1,3.7604,0;1.7396,9.7811,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,6.5239,0;-1.3002,6.5239,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.0194,0;-1.3012,5.0194,0;-1.298,8.0214,0;-.0021,10.276,0;1.3024,8.024,0;2.3569,8.8489,0;2.8557,9.7157,0;3.0397,9.0329,0;.5,3.7604,0;-1.25,3.3274,0;
Duplicates	CHEMBL5192785_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192785_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192785_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192785_s0.sdf