CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06988_p7 (6328)

Formula C₁₇H₁₈N₂O₄

MW 314.34

InChIKey BSKROLLIUIDPDT-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 43

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 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.47

logP 1.2804

PSA 117.76

MR 89.3079

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.73543

PM7_Total_Energy_ev -3883.49392

PM7_Electronic_Energy_ev -27252.90939

PM7_Dipole_Debye 13.80459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.209

PM7_LUMO_Energy_ev -0.917

PM7_COSMO_Area_square_ang 339.79

PM7_COSMO_Volue_cubic_ang 372

PM7_Electron_Affinity_ev 0.917

PM7_Ionization_Energy_ev 9.209

PM7_Energy_Gap_ev 8.292

PM7_Global_Hardness_ev 4.146

PM7_Global_Softness_ev 0.241196333815726

PM7_Chemical_Potential_ev -5.063

PM7_Electronigativity_ev 5.063

PM7_Back_Donation_Energy_ev -1.0365

PM7_Electrophilicity_ev 3.091409671972986

OPENEYE_Name (2~{S})-2-azaniumyl-3-[2,4-dihydroxy-5-[(~{E})-2-phenylethylideneamino]phenyl]propanoate

SMILES c1ccc(cc1)CC=Nc2cc(c(cc2O)O)CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](Cc1cc(/N=C/Cc2ccccc2)c(cc1O)O)[NH3+]

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/h18H

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)/p+1/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:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNN+OOOO-HHHHHHHHHHHHHHHHHH/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;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3786,3.3802,0;-4.1166,4.3803,0;0,2.0104,0;-3.2446,2.8801,0;-2.3816,4.3854,0;-4.1136,3.3751,0;-3.2506,4.8905,0;0,4.7604,0;-4.2387,.8772,0;0,3.7604,0;-3.2417,1.8802,0;-3.2387,.8802,0;-.866,5.2604,0;-3.2358,-.1198,0;-4.7413,1.7418,0;-4.9774,2.8713,0;-3.2535,5.8905,0;-4.7362,.0097,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9452,3.1309,0;-4.551,4.6277,0;.433,5.0104,0;-.5,3.7604,0;.5,3.7604,0;-3.7417,1.8787,0;-2.7417,1.8816,0;-2.7387,.8816,0;-2.7358,-.1184,0;-3.7358,-.1213,0;-5.4115,3.1194,0;-2.8212,6.1418,0;-3.2343,-.6198,0;

Duplicates DB06988_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06988_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06988_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06988_p7.sdf

Formula	C₁₇H₁₈N₂O₄
MW	314.34
InChIKey	BSKROLLIUIDPDT-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	43
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	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.47
logP	1.2804
PSA	117.76
MR	89.3079
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.73543
PM7_Total_Energy_ev	-3883.49392
PM7_Electronic_Energy_ev	-27252.90939
PM7_Dipole_Debye	13.80459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.209
PM7_LUMO_Energy_ev	-0.917
PM7_COSMO_Area_square_ang	339.79
PM7_COSMO_Volue_cubic_ang	372
PM7_Electron_Affinity_ev	0.917
PM7_Ionization_Energy_ev	9.209
PM7_Energy_Gap_ev	8.292
PM7_Global_Hardness_ev	4.146
PM7_Global_Softness_ev	0.241196333815726
PM7_Chemical_Potential_ev	-5.063
PM7_Electronigativity_ev	5.063
PM7_Back_Donation_Energy_ev	-1.0365
PM7_Electrophilicity_ev	3.091409671972986
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[2,4-dihydroxy-5-[(~{E})-2-phenylethylideneamino]phenyl]propanoate
SMILES	c1ccc(cc1)CC=Nc2cc(c(cc2O)O)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](Cc1cc(/N=C/Cc2ccccc2)c(cc1O)O)[NH3+]
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/h18H
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)/p+1/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:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNN+OOOO-HHHHHHHHHHHHHHHHHH/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;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3786,3.3802,0;-4.1166,4.3803,0;0,2.0104,0;-3.2446,2.8801,0;-2.3816,4.3854,0;-4.1136,3.3751,0;-3.2506,4.8905,0;0,4.7604,0;-4.2387,.8772,0;0,3.7604,0;-3.2417,1.8802,0;-3.2387,.8802,0;-.866,5.2604,0;-3.2358,-.1198,0;-4.7413,1.7418,0;-4.9774,2.8713,0;-3.2535,5.8905,0;-4.7362,.0097,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9452,3.1309,0;-4.551,4.6277,0;.433,5.0104,0;-.5,3.7604,0;.5,3.7604,0;-3.7417,1.8787,0;-2.7417,1.8816,0;-2.7387,.8816,0;-2.7358,-.1184,0;-3.7358,-.1213,0;-5.4115,3.1194,0;-2.8212,6.1418,0;-3.2343,-.6198,0;
Duplicates	DB06988_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06988_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06988_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06988_p7.sdf