CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06988_p0 (6327)

Formula C₁₇H₁₈N₂O₄

MW 314.34

InChIKey BSKROLLIUIDPDT-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.18

logP 2.6975

PSA 116.14

MR 88.0502

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.38544

PM7_Total_Energy_ev -3884.29469

PM7_Electronic_Energy_ev -27806.38459

PM7_Dipole_Debye 4.43042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev -0.392

PM7_COSMO_Area_square_ang 330.83

PM7_COSMO_Volue_cubic_ang 382.35

PM7_Electron_Affinity_ev 0.392

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 8.479

PM7_Global_Hardness_ev 4.2395

PM7_Global_Softness_ev 0.23587687227267368

PM7_Chemical_Potential_ev -4.6315

PM7_Electronigativity_ev 4.6315

PM7_Back_Donation_Energy_ev -1.059875

PM7_Electrophilicity_ev 2.529872891850454

OPENEYE_Name (2~{S})-2-amino-3-[2,4-dihydroxy-5-[(~{E})-2-phenylethylideneamino]phenyl]propanoic acid

SMILES c1ccc(cc1)CC=Nc2cc(c(cc2O)O)CC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](Cc1cc(/N=C/Cc2ccccc2)c(cc1O)O)N

InChI 1/C17H18N2O4/c18-13(17(22)23)8-12-9-14(16(21)10-15(12)20)19-7-6-11-4-2-1-3-5-11/h1-5,7,9-10,13,20-21H,6,8,18H2,(H,22,23)/f/h22H

InChI_3D 1S/C17H18N2O4/c18-13(17(22)23)8-12-9-14(16(21)10-15(12)20)19-7-6-11-4-2-1-3-5-11/h1-5,7,9-10,13,20-21H,6,8,18H2,(H,22,23)/b19-7+/t13-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,15,13,16,6,7,8,9,17,10,11,12,14,19,18,21,22,20,23/E:(2,3)(4,5)(22,23)/F:1,2,3,4,5,15,13,16,6,7,8,9,17,10,11,12,14,19,18,21,22,23,20/E:(2,3)(4,5)/rA:41cCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s6;d7s9;s7d10;;;s8s13;s9;s14s16;s10w13;s17;d14;s11;s12;s14;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s16;s16;s17;s19;s19;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.006,6.0104,0;-1.7291,7.0155,0;0,2.0104,0;.006,7.0105,0;-.866,5.5104,0;-.8571,7.5155,0;-1.738,6.0104,0;0,4.0104,0;1.2436,8.8728,0;0,3.0104,0;.8735,7.5079,0;1.741,8.0053,0;-.866,4.5104,0;2.6085,8.5028,0;1.7461,9.7374,0;-.8527,8.5155,0;-2.6055,5.513,0;.2436,8.8758,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4386,5.7598,0;-2.1606,7.2681,0;.433,4.2604,0;-.5,3.0104,0;.5,3.0104,0;.6248,7.9417,0;1.1222,7.0742,0;1.9897,7.5716,0;2.61,9.0028,0;3.0408,8.2515,0;-1.2846,8.7674,0;-2.607,5.013,0;-.0051,9.3095,0;

Duplicates DB06988_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06988_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06988_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06988_p0.sdf

Formula	C₁₇H₁₈N₂O₄
MW	314.34
InChIKey	BSKROLLIUIDPDT-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.18
logP	2.6975
PSA	116.14
MR	88.0502
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.38544
PM7_Total_Energy_ev	-3884.29469
PM7_Electronic_Energy_ev	-27806.38459
PM7_Dipole_Debye	4.43042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	-0.392
PM7_COSMO_Area_square_ang	330.83
PM7_COSMO_Volue_cubic_ang	382.35
PM7_Electron_Affinity_ev	0.392
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	8.479
PM7_Global_Hardness_ev	4.2395
PM7_Global_Softness_ev	0.23587687227267368
PM7_Chemical_Potential_ev	-4.6315
PM7_Electronigativity_ev	4.6315
PM7_Back_Donation_Energy_ev	-1.059875
PM7_Electrophilicity_ev	2.529872891850454
OPENEYE_Name	(2~{S})-2-amino-3-[2,4-dihydroxy-5-[(~{E})-2-phenylethylideneamino]phenyl]propanoic acid
SMILES	c1ccc(cc1)CC=Nc2cc(c(cc2O)O)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](Cc1cc(/N=C/Cc2ccccc2)c(cc1O)O)N
InChI	1/C17H18N2O4/c18-13(17(22)23)8-12-9-14(16(21)10-15(12)20)19-7-6-11-4-2-1-3-5-11/h1-5,7,9-10,13,20-21H,6,8,18H2,(H,22,23)/f/h22H
InChI_3D	1S/C17H18N2O4/c18-13(17(22)23)8-12-9-14(16(21)10-15(12)20)19-7-6-11-4-2-1-3-5-11/h1-5,7,9-10,13,20-21H,6,8,18H2,(H,22,23)/b19-7+/t13-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,15,13,16,6,7,8,9,17,10,11,12,14,19,18,21,22,20,23/E:(2,3)(4,5)(22,23)/F:1,2,3,4,5,15,13,16,6,7,8,9,17,10,11,12,14,19,18,21,22,23,20/E:(2,3)(4,5)/rA:41cCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s6;d7s9;s7d10;;;s8s13;s9;s14s16;s10w13;s17;d14;s11;s12;s14;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s16;s16;s17;s19;s19;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.006,6.0104,0;-1.7291,7.0155,0;0,2.0104,0;.006,7.0105,0;-.866,5.5104,0;-.8571,7.5155,0;-1.738,6.0104,0;0,4.0104,0;1.2436,8.8728,0;0,3.0104,0;.8735,7.5079,0;1.741,8.0053,0;-.866,4.5104,0;2.6085,8.5028,0;1.7461,9.7374,0;-.8527,8.5155,0;-2.6055,5.513,0;.2436,8.8758,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4386,5.7598,0;-2.1606,7.2681,0;.433,4.2604,0;-.5,3.0104,0;.5,3.0104,0;.6248,7.9417,0;1.1222,7.0742,0;1.9897,7.5716,0;2.61,9.0028,0;3.0408,8.2515,0;-1.2846,8.7674,0;-2.607,5.013,0;-.0051,9.3095,0;
Duplicates	DB06988_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06988_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06988_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06988_p0.sdf