CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185885_t0 (2527702)

Formula C₁₈H₁₆N₂O₅

MW 340.33

InChIKey QPDGPVCCWBXOHQ-YGZLFCMANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 3.2256

PSA 116.06

MR 92.263

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.61441

PM7_Total_Energy_ev -4272.59842

PM7_Electronic_Energy_ev -30292.43167

PM7_Dipole_Debye 7.59146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.781

PM7_LUMO_Energy_ev -1.202

PM7_COSMO_Area_square_ang 357.13

PM7_COSMO_Volue_cubic_ang 400.51

PM7_Electron_Affinity_ev 1.202

PM7_Ionization_Energy_ev 9.781

PM7_Energy_Gap_ev 8.579

PM7_Global_Hardness_ev 4.2895

PM7_Global_Softness_ev 0.23312740412635505

PM7_Chemical_Potential_ev -5.4915

PM7_Electronigativity_ev 5.4915

PM7_Back_Donation_Energy_ev -1.072375

PM7_Electrophilicity_ev 3.515161702995687

OPENEYE_Name (2~{S})-3-(4-nitrophenyl)-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoic acid

SMILES c1ccc(cc1)C=CC(=O)NC(C(=O)O)Cc2ccc(cc2)[N+](=O)[O-]

Canonical_SMILES O=C(N[C@H](C(=O)O)Cc1ccc(cc1)[N](=O)O)/C=C/c1ccccc1

InChI 1/C18H16N2O5/c21-17(11-8-13-4-2-1-3-5-13)19-16(18(22)23)12-14-6-9-15(10-7-14)20(24)25/h1-11,16H,12H2,(H,19,21)(H,22,23)/f/h19,22H

InChI_3D 1S/C18H17N2O5/c21-17(11-8-13-4-2-1-3-5-13)19-16(18(22)23)12-14-6-9-15(10-7-14)20(24)25/h1-11,16H,12H2,(H,19,21)(H,22,23)(H,24,25)/b11-8+/t16-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,13,8,9,14,17,10,11,12,18,15,16,19,20,22,23,25,21,24/E:(2,3)(4,5)(6,7)(9,10)(22,23)(24,25)/F:1,2,3,4,5,6,7,13,8,9,14,17,10,11,12,18,15,16,19,20,22,25,23,21,24/E:(2,3)(4,5)(6,7)(9,10)(24,25)/CRV:20.5/rA:41cCCCCCCCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;w13;s14;;s11;s16s17;s15s18;s12;s20;d15;d16;d20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;s17;s18;s19;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,8.5079,0;-.8646,8.5079,0;-2.5996,9.5131,0;-.8646,9.5131,0;0,2.0104,0;-1.7321,8.0104,0;-1.7321,10.0208,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-2.7321,6.0104,0;-1.7321,7.0104,0;-1.7321,6.0104,0;-1.7321,5.0104,0;-1.7321,11.0208,0;-2.5981,11.5208,0;0,5.0104,0;-3.2321,6.8764,0;-.866,11.5208,0;-3.2321,5.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0322,8.2573,0;-.4319,8.2573,0;-3.0333,9.7618,0;-.4308,9.7618,0;.433,3.2604,0;-1.299,3.2604,0;-1.2321,7.0104,0;-2.2321,7.0104,0;-1.2321,6.0104,0;-2.1651,4.7604,0;-3.7321,5.1444,0;

Duplicates CHEMBL5185885_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185885_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185885_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185885_t0.sdf

Formula	C₁₈H₁₆N₂O₅
MW	340.33
InChIKey	QPDGPVCCWBXOHQ-YGZLFCMANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	3.2256
PSA	116.06
MR	92.263
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.61441
PM7_Total_Energy_ev	-4272.59842
PM7_Electronic_Energy_ev	-30292.43167
PM7_Dipole_Debye	7.59146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.781
PM7_LUMO_Energy_ev	-1.202
PM7_COSMO_Area_square_ang	357.13
PM7_COSMO_Volue_cubic_ang	400.51
PM7_Electron_Affinity_ev	1.202
PM7_Ionization_Energy_ev	9.781
PM7_Energy_Gap_ev	8.579
PM7_Global_Hardness_ev	4.2895
PM7_Global_Softness_ev	0.23312740412635505
PM7_Chemical_Potential_ev	-5.4915
PM7_Electronigativity_ev	5.4915
PM7_Back_Donation_Energy_ev	-1.072375
PM7_Electrophilicity_ev	3.515161702995687
OPENEYE_Name	(2~{S})-3-(4-nitrophenyl)-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoic acid
SMILES	c1ccc(cc1)C=CC(=O)NC(C(=O)O)Cc2ccc(cc2)[N+](=O)[O-]
Canonical_SMILES	O=C(N[C@H](C(=O)O)Cc1ccc(cc1)[N](=O)O)/C=C/c1ccccc1
InChI	1/C18H16N2O5/c21-17(11-8-13-4-2-1-3-5-13)19-16(18(22)23)12-14-6-9-15(10-7-14)20(24)25/h1-11,16H,12H2,(H,19,21)(H,22,23)/f/h19,22H
InChI_3D	1S/C18H17N2O5/c21-17(11-8-13-4-2-1-3-5-13)19-16(18(22)23)12-14-6-9-15(10-7-14)20(24)25/h1-11,16H,12H2,(H,19,21)(H,22,23)(H,24,25)/b11-8+/t16-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,13,8,9,14,17,10,11,12,18,15,16,19,20,22,23,25,21,24/E:(2,3)(4,5)(6,7)(9,10)(22,23)(24,25)/F:1,2,3,4,5,6,7,13,8,9,14,17,10,11,12,18,15,16,19,20,22,25,23,21,24/E:(2,3)(4,5)(6,7)(9,10)(24,25)/CRV:20.5/rA:41cCCCCCCCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;w13;s14;;s11;s16s17;s15s18;s12;s20;d15;d16;d20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;s17;s18;s19;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,8.5079,0;-.8646,8.5079,0;-2.5996,9.5131,0;-.8646,9.5131,0;0,2.0104,0;-1.7321,8.0104,0;-1.7321,10.0208,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-2.7321,6.0104,0;-1.7321,7.0104,0;-1.7321,6.0104,0;-1.7321,5.0104,0;-1.7321,11.0208,0;-2.5981,11.5208,0;0,5.0104,0;-3.2321,6.8764,0;-.866,11.5208,0;-3.2321,5.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0322,8.2573,0;-.4319,8.2573,0;-3.0333,9.7618,0;-.4308,9.7618,0;.433,3.2604,0;-1.299,3.2604,0;-1.2321,7.0104,0;-2.2321,7.0104,0;-1.2321,6.0104,0;-2.1651,4.7604,0;-3.7321,5.1444,0;
Duplicates	CHEMBL5185885_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185885_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185885_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185885_t0.sdf