CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110131_t1 (10927)

Formula C₂₀H₂₂NO₄

MW 340.4

InChIKey VXYVLVVOELUFPY-ALYDEWBRNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.68

logP 5.2864

PSA 83.12

MR 100.297

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.95239

PM7_Total_Energy_ev -4120.39857

PM7_Electronic_Energy_ev -28575.70611

PM7_Dipole_Debye 41.87109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.409

PM7_LUMO_Energy_ev -0.134

PM7_COSMO_Area_square_ang 394.63

PM7_COSMO_Volue_cubic_ang 427.81

PM7_Electron_Affinity_ev 0.134

PM7_Ionization_Energy_ev 4.409

PM7_Energy_Gap_ev 4.275

PM7_Global_Hardness_ev 2.1375

PM7_Global_Softness_ev 0.4678362573099415

PM7_Chemical_Potential_ev -2.2715

PM7_Electronigativity_ev 2.2715

PM7_Back_Donation_Energy_ev -0.534375

PM7_Electrophilicity_ev 1.2069502339181286

OPENEYE_Name 7-[4-[(4-nitrophenyl)methyl]phenyl]heptanoate

SMILES c1cc(ccc1Cc2ccc(cc2)N(=O)=O)CCCCCCC(=O)[O-]

Canonical_SMILES OC(=O)CCCCCCc1ccc(cc1)Cc1ccc(cc1)N(=O)=O

InChI 1/C20H23NO4/c22-20(23)6-4-2-1-3-5-16-7-9-17(10-8-16)15-18-11-13-19(14-12-18)21(24)25/h7-14H,1-6,15H2,(H,22,23)/p-1/fC20H22NO4/q-1

InChI_3D 1S/C20H23NO4/c22-20(23)6-4-2-1-3-5-16-7-9-17(10-8-16)15-18-11-13-19(14-12-18)21(24)25/h7-14H,1-6,15H2,(H,22,23)

AuxInfo 1/1/N:19,20,17,18,15,16,3,4,1,2,5,6,7,8,14,11,9,10,12,13,21,23,25,22,24/E:(7,8)(9,10)(11,12)(13,14)(22,23)(24,25)/F:m/E:m/CRV:21.5/rA:47nCCCCCCCCCCCCCCCCCCCCNOOOO-HHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;s9s10;s11;s13;s15;s16;s17;s18s19;s12;d21;d13;d21;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.4975,0;-.8675,-2.4975,0;.8675,-3.5027,0;-.8675,-3.5027,0;;0,-2,0;0,2.0104,0;0,-4.0104,0;0,9.0104,0;0,-1,0;0,3.0104,0;0,8.0104,0;0,4.0104,0;0,7.0104,0;0,5.0104,0;0,6.0104,0;0,-5.0104,0;.866,-5.5104,0;.866,9.5104,0;-.866,-5.5104,0;-.866,9.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,-2.2469,0;-1.3001,-2.2469,0;1.3012,-3.7514,0;-1.3012,-3.7514,0;.5,-1,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,6.0104,0;-.5,6.0104,0;

Duplicates CHEMBL110131_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110131_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110131_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110131_t1.sdf

Formula	C₂₀H₂₂NO₄
MW	340.4
InChIKey	VXYVLVVOELUFPY-ALYDEWBRNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.68
logP	5.2864
PSA	83.12
MR	100.297
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.95239
PM7_Total_Energy_ev	-4120.39857
PM7_Electronic_Energy_ev	-28575.70611
PM7_Dipole_Debye	41.87109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.409
PM7_LUMO_Energy_ev	-0.134
PM7_COSMO_Area_square_ang	394.63
PM7_COSMO_Volue_cubic_ang	427.81
PM7_Electron_Affinity_ev	0.134
PM7_Ionization_Energy_ev	4.409
PM7_Energy_Gap_ev	4.275
PM7_Global_Hardness_ev	2.1375
PM7_Global_Softness_ev	0.4678362573099415
PM7_Chemical_Potential_ev	-2.2715
PM7_Electronigativity_ev	2.2715
PM7_Back_Donation_Energy_ev	-0.534375
PM7_Electrophilicity_ev	1.2069502339181286
OPENEYE_Name	7-[4-[(4-nitrophenyl)methyl]phenyl]heptanoate
SMILES	c1cc(ccc1Cc2ccc(cc2)N(=O)=O)CCCCCCC(=O)[O-]
Canonical_SMILES	OC(=O)CCCCCCc1ccc(cc1)Cc1ccc(cc1)N(=O)=O
InChI	1/C20H23NO4/c22-20(23)6-4-2-1-3-5-16-7-9-17(10-8-16)15-18-11-13-19(14-12-18)21(24)25/h7-14H,1-6,15H2,(H,22,23)/p-1/fC20H22NO4/q-1
InChI_3D	1S/C20H23NO4/c22-20(23)6-4-2-1-3-5-16-7-9-17(10-8-16)15-18-11-13-19(14-12-18)21(24)25/h7-14H,1-6,15H2,(H,22,23)
AuxInfo	1/1/N:19,20,17,18,15,16,3,4,1,2,5,6,7,8,14,11,9,10,12,13,21,23,25,22,24/E:(7,8)(9,10)(11,12)(13,14)(22,23)(24,25)/F:m/E:m/CRV:21.5/rA:47nCCCCCCCCCCCCCCCCCCCCNOOOO-HHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;s9s10;s11;s13;s15;s16;s17;s18s19;s12;d21;d13;d21;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.4975,0;-.8675,-2.4975,0;.8675,-3.5027,0;-.8675,-3.5027,0;;0,-2,0;0,2.0104,0;0,-4.0104,0;0,9.0104,0;0,-1,0;0,3.0104,0;0,8.0104,0;0,4.0104,0;0,7.0104,0;0,5.0104,0;0,6.0104,0;0,-5.0104,0;.866,-5.5104,0;.866,9.5104,0;-.866,-5.5104,0;-.866,9.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,-2.2469,0;-1.3001,-2.2469,0;1.3012,-3.7514,0;-1.3012,-3.7514,0;.5,-1,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,6.0104,0;-.5,6.0104,0;
Duplicates	CHEMBL110131_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110131_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110131_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110131_t1.sdf