CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183677 (98462)

Formula C₁₅H₁₃NO₂

MW 239.27

InChIKey YTFJXLBVBXNSDD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 3.24248

PSA 42.25

MR 69.577

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.57551

PM7_Total_Energy_ev -2793.10941

PM7_Electronic_Energy_ev -17460.11271

PM7_Dipole_Debye 5.00196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.948

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 276.43

PM7_COSMO_Volue_cubic_ang 294.2

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 8.948

PM7_Energy_Gap_ev 8.195

PM7_Global_Hardness_ev 4.0975

PM7_Global_Softness_ev 0.24405125076266015

PM7_Chemical_Potential_ev -4.8505

PM7_Electronigativity_ev 4.8505

PM7_Back_Donation_Energy_ev -1.024375

PM7_Electrophilicity_ev 2.8709396278218424

OPENEYE_Name 5-methoxy-2-(4-methoxyphenyl)benzonitrile

SMILES C(#N)c1cc(ccc1c2ccc(cc2)OC)OC

Canonical_SMILES COc1ccc(cc1)c1ccc(cc1C#N)OC

InChI 1/C15H13NO2/c1-17-13-5-3-11(4-6-13)15-8-7-14(18-2)9-12(15)10-16/h3-9H,1-2H3

InChI_3D 1S/C15H13NO2/c1-17-13-5-3-11(4-6-13)15-8-7-14(18-2)9-12(15)10-16/h3-9H,1-2H3

AuxInfo 1/0/N:14,15,2,3,5,6,7,4,8,1,10,9,12,13,11,16,17,18/E:(3,4)(5,6)/rA:31nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;s1s8;s2d3;s4d9s10;s5d6;s7d8;;;t1;s12s14;s13s15;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;/rC:-1.7328,-.9962,0;-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;-.8675,-1.4975,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;-.866,3.5104,0;.866,-4.5104,0;-2.5981,-.495,0;0,3.0104,0;0,-4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,-4.9434,0;1.116,-4.0774,0;1.299,-4.7604,0;

Duplicates ChEBI183677

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183677.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183677.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183677.sdf

Formula	C₁₅H₁₃NO₂
MW	239.27
InChIKey	YTFJXLBVBXNSDD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	3.24248
PSA	42.25
MR	69.577
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.57551
PM7_Total_Energy_ev	-2793.10941
PM7_Electronic_Energy_ev	-17460.11271
PM7_Dipole_Debye	5.00196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.948
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	276.43
PM7_COSMO_Volue_cubic_ang	294.2
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	8.948
PM7_Energy_Gap_ev	8.195
PM7_Global_Hardness_ev	4.0975
PM7_Global_Softness_ev	0.24405125076266015
PM7_Chemical_Potential_ev	-4.8505
PM7_Electronigativity_ev	4.8505
PM7_Back_Donation_Energy_ev	-1.024375
PM7_Electrophilicity_ev	2.8709396278218424
OPENEYE_Name	5-methoxy-2-(4-methoxyphenyl)benzonitrile
SMILES	C(#N)c1cc(ccc1c2ccc(cc2)OC)OC
Canonical_SMILES	COc1ccc(cc1)c1ccc(cc1C#N)OC
InChI	1/C15H13NO2/c1-17-13-5-3-11(4-6-13)15-8-7-14(18-2)9-12(15)10-16/h3-9H,1-2H3
InChI_3D	1S/C15H13NO2/c1-17-13-5-3-11(4-6-13)15-8-7-14(18-2)9-12(15)10-16/h3-9H,1-2H3
AuxInfo	1/0/N:14,15,2,3,5,6,7,4,8,1,10,9,12,13,11,16,17,18/E:(3,4)(5,6)/rA:31nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;s1s8;s2d3;s4d9s10;s5d6;s7d8;;;t1;s12s14;s13s15;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;/rC:-1.7328,-.9962,0;-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;-.8675,-1.4975,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;-.866,3.5104,0;.866,-4.5104,0;-2.5981,-.495,0;0,3.0104,0;0,-4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,-4.9434,0;1.116,-4.0774,0;1.299,-4.7604,0;
Duplicates	ChEBI183677
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183677.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183677.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183677.sdf