CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02540_t1 (2816)

Formula C₂₃H₁₉N₄O₈

MW 479.43

InChIKey DAOQLLQRJAXMGY-KFWVQETBNA-K

Entry_Date 2023-09-01

Net_Charge -3

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 1

logP 1.9361

PSA 212.77

MR 123.375

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.48642

PM7_Total_Energy_ev -6191.08735

PM7_Electronic_Energy_ev -54693.7803

PM7_Dipole_Debye 17.49808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.04

PM7_LUMO_Energy_ev 6.113

PM7_COSMO_Area_square_ang 411.37

PM7_COSMO_Volue_cubic_ang 544.71

PM7_Electron_Affinity_ev -6.113

PM7_Ionization_Energy_ev 1.04

PM7_Energy_Gap_ev 7.153

PM7_Global_Hardness_ev 3.5765

PM7_Global_Softness_ev 0.2796029637914162

PM7_Chemical_Potential_ev 2.5365

PM7_Electronigativity_ev -2.5365

PM7_Back_Donation_Energy_ev -0.894125

PM7_Electrophilicity_ev 0.8994592828183978

OPENEYE_Name (2~{S})-2-[[4-[(1~{S})-2-(2-amino-4-oxo-3~{H}-quinazolin-6-yl)-1-carboxylato-ethyl]benzoyl]amino]pentanedioate

SMILES c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)[O-])C(C(=O)[O-])Cc2ccc3c(c2)c(=O)[nH]c(n3)N

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)[C@@H](C(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)N

InChI 1/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/p-3/fC23H19N4O8/h25,27H,24H2/q-3

InChI_3D 1S/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/t14-,17-/m0/s1

AuxInfo 1/1/N:5,3,4,1,2,6,21,20,19,7,11,10,9,22,8,12,23,16,15,13,17,18,14,26,27,25,24,30,33,29,28,31,34,32,35/E:(2,3)(4,5)(28,29)(32,33)(34,35)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOO-O-O-HHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d7;s6d8;s8;;s9;;;;s11;s16;s20;s10s17s19;s18s21;s13s14;s12d14;s14;s15s23;d13;d15;d16;d17;d18;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s23;s24;s26;s26;s27;/rC:-.8456,-4.2607,0;.6556,-3.391,0;-1.3495,-3.391,0;.1518,-2.5213,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;.1544,-4.2564,0;-.8534,-2.5168,0;;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;.6556,-5.1217,0;3.6607,-8.5814,0;-2.2319,-.1372,0;3.0222,-5.4842,0;-.8653,-.5013,0;3.1594,-7.7161,0;2.6582,-6.8508,0;-1.7306,-1.0025,0;2.1569,-5.9855,0;3.4748,.0023,0;2.6012,1.5123,0;4.9888,1.8834,0;1.6556,-5.1202,0;2.6037,-1.4989,0;.1569,-5.9884,0;4.6607,-8.5799,0;-1.7331,.7295,0;3.0207,-4.4842,0;3.162,-9.4481,0;-3.2319,-.1387,0;3.889,-5.983,0;-1.0944,-4.6945,0;1.1556,-3.391,0;-1.8495,-3.3932,0;.4024,-2.0886,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.5921,-7.4655,0;2.7268,-7.9667,0;3.0908,-6.6002,0;2.2255,-7.1014,0;-2.1632,-1.2532,0;1.7243,-6.2361,0;3.9078,-.2477,0;4.9886,2.3834,0;5.4219,1.6335,0;1.905,-4.6868,0;

Duplicates DB02540_t1;DB04264_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02540_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02540_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02540_t1.sdf

Formula	C₂₃H₁₉N₄O₈
MW	479.43
InChIKey	DAOQLLQRJAXMGY-KFWVQETBNA-K
Entry_Date	2023-09-01
Net_Charge	-3
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	1
logP	1.9361
PSA	212.77
MR	123.375
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.48642
PM7_Total_Energy_ev	-6191.08735
PM7_Electronic_Energy_ev	-54693.7803
PM7_Dipole_Debye	17.49808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.04
PM7_LUMO_Energy_ev	6.113
PM7_COSMO_Area_square_ang	411.37
PM7_COSMO_Volue_cubic_ang	544.71
PM7_Electron_Affinity_ev	-6.113
PM7_Ionization_Energy_ev	1.04
PM7_Energy_Gap_ev	7.153
PM7_Global_Hardness_ev	3.5765
PM7_Global_Softness_ev	0.2796029637914162
PM7_Chemical_Potential_ev	2.5365
PM7_Electronigativity_ev	-2.5365
PM7_Back_Donation_Energy_ev	-0.894125
PM7_Electrophilicity_ev	0.8994592828183978
OPENEYE_Name	(2~{S})-2-[[4-[(1~{S})-2-(2-amino-4-oxo-3~{H}-quinazolin-6-yl)-1-carboxylato-ethyl]benzoyl]amino]pentanedioate
SMILES	c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)[O-])C(C(=O)[O-])Cc2ccc3c(c2)c(=O)[nH]c(n3)N
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)[C@@H](C(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)N
InChI	1/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/p-3/fC23H19N4O8/h25,27H,24H2/q-3
InChI_3D	1S/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/t14-,17-/m0/s1
AuxInfo	1/1/N:5,3,4,1,2,6,21,20,19,7,11,10,9,22,8,12,23,16,15,13,17,18,14,26,27,25,24,30,33,29,28,31,34,32,35/E:(2,3)(4,5)(28,29)(32,33)(34,35)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOO-O-O-HHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d7;s6d8;s8;;s9;;;;s11;s16;s20;s10s17s19;s18s21;s13s14;s12d14;s14;s15s23;d13;d15;d16;d17;d18;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s23;s24;s26;s26;s27;/rC:-.8456,-4.2607,0;.6556,-3.391,0;-1.3495,-3.391,0;.1518,-2.5213,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;.1544,-4.2564,0;-.8534,-2.5168,0;;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;.6556,-5.1217,0;3.6607,-8.5814,0;-2.2319,-.1372,0;3.0222,-5.4842,0;-.8653,-.5013,0;3.1594,-7.7161,0;2.6582,-6.8508,0;-1.7306,-1.0025,0;2.1569,-5.9855,0;3.4748,.0023,0;2.6012,1.5123,0;4.9888,1.8834,0;1.6556,-5.1202,0;2.6037,-1.4989,0;.1569,-5.9884,0;4.6607,-8.5799,0;-1.7331,.7295,0;3.0207,-4.4842,0;3.162,-9.4481,0;-3.2319,-.1387,0;3.889,-5.983,0;-1.0944,-4.6945,0;1.1556,-3.391,0;-1.8495,-3.3932,0;.4024,-2.0886,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.5921,-7.4655,0;2.7268,-7.9667,0;3.0908,-6.6002,0;2.2255,-7.1014,0;-2.1632,-1.2532,0;1.7243,-6.2361,0;3.9078,-.2477,0;4.9886,2.3834,0;5.4219,1.6335,0;1.905,-4.6868,0;
Duplicates	DB02540_t1;DB04264_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02540_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02540_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02540_t1.sdf