CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43034_t0 (13195)

Formula C₁₆H₁₇N₃O₇

MW 363.33

InChIKey AUEILLWDYUBWCM-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -2.28

logP -1.9814

PSA 168.9

MR 91.2899

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.4506

PM7_Total_Energy_ev -4820.45792

PM7_Electronic_Energy_ev -36808.65384

PM7_Dipole_Debye 8.04486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.659

PM7_LUMO_Energy_ev -1.912

PM7_COSMO_Area_square_ang 340.02

PM7_COSMO_Volue_cubic_ang 391.83

PM7_Electron_Affinity_ev 1.912

PM7_Ionization_Energy_ev 9.659

PM7_Energy_Gap_ev 7.747

PM7_Global_Hardness_ev 3.8735

PM7_Global_Softness_ev 0.258164450755131

PM7_Chemical_Potential_ev -5.7855

PM7_Electronigativity_ev 5.7855

PM7_Back_Donation_Energy_ev -0.968375

PM7_Electrophilicity_ev 4.3206415709306825

OPENEYE_Name 8-hydroxy-10-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]pyrimido[4,5-b]quinoline-2,4-dione

SMILES c1cc(cc2c1cc-3c(=O)[nH]c(=O)nc3n2CC(C(C(CO)O)O)O)O

Canonical_SMILES OC[C@H]([C@H]([C@H](Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)O)O)O

InChI 1/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20-24H,5-6H2,(H,18,25,26)/f/h18H

InChI_3D 1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20-24H,5-6H2,(H,18,25,26)/t11-,12+,13-/m0/s1

AuxInfo 1/1/N:1,2,7,3,12,13,4,6,8,5,14,15,16,9,10,11,17,18,19,23,22,24,25,26,20,21/F:m/rA:43cCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;s8;;;;s12;s13;s14s15;d9s11;s10s11;s5s9s12;d10;d11;s6;s13;s14;s15;s16;s1;s2;s3;s7;s12;s12;s13;s13;s14;s15;s16;s18;s22;s23;s24;s25;s26;/rC:-.8743,1.5146,0;-.0004,1.0081,0;-.8736,-.5016,0;-1.7423,1.0075,0;-1.742,-.0006,0;;-2.6146,1.512,0;-3.48,1.0053,0;-3.4787,-.0003,0;-4.3479,1.5131,0;-5.2158,-.0003,0;-2.613,-1.4992,0;-2.6168,-5.4992,0;-2.6139,-2.4992,0;-2.6158,-4.4992,0;-2.6149,-3.4992,0;-4.3479,-.4981,0;-5.2158,1.0053,0;-2.612,-.4992,0;-4.3479,2.5131,0;-6.0811,-.5015,0;.8655,-.5009,0;-2.6177,-6.4992,0;-1.6139,-2.5001,0;-1.6158,-4.5001,0;-3.6149,-3.4982,0;-.8752,2.0146,0;.4328,1.2578,0;-.8741,-1.0016,0;-2.6159,2.012,0;-3.113,-1.4987,0;-2.113,-1.4997,0;-3.1168,-5.4987,0;-2.1168,-5.4997,0;-3.1139,-2.4987,0;-3.1158,-4.4987,0;-2.1149,-3.4997,0;-5.6495,1.254,0;1.2988,-.2513,0;-3.051,-6.7488,0;-1.3635,-2.0674,0;-1.3662,-4.9334,0;-3.8644,-3.065,0;

Duplicates ChEBI43034_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43034_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43034_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43034_t0.sdf

Formula	C₁₆H₁₇N₃O₇
MW	363.33
InChIKey	AUEILLWDYUBWCM-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-2.28
logP	-1.9814
PSA	168.9
MR	91.2899
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.4506
PM7_Total_Energy_ev	-4820.45792
PM7_Electronic_Energy_ev	-36808.65384
PM7_Dipole_Debye	8.04486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.659
PM7_LUMO_Energy_ev	-1.912
PM7_COSMO_Area_square_ang	340.02
PM7_COSMO_Volue_cubic_ang	391.83
PM7_Electron_Affinity_ev	1.912
PM7_Ionization_Energy_ev	9.659
PM7_Energy_Gap_ev	7.747
PM7_Global_Hardness_ev	3.8735
PM7_Global_Softness_ev	0.258164450755131
PM7_Chemical_Potential_ev	-5.7855
PM7_Electronigativity_ev	5.7855
PM7_Back_Donation_Energy_ev	-0.968375
PM7_Electrophilicity_ev	4.3206415709306825
OPENEYE_Name	8-hydroxy-10-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]pyrimido[4,5-b]quinoline-2,4-dione
SMILES	c1cc(cc2c1cc-3c(=O)[nH]c(=O)nc3n2CC(C(C(CO)O)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@H](Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)O)O)O
InChI	1/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20-24H,5-6H2,(H,18,25,26)/f/h18H
InChI_3D	1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20-24H,5-6H2,(H,18,25,26)/t11-,12+,13-/m0/s1
AuxInfo	1/1/N:1,2,7,3,12,13,4,6,8,5,14,15,16,9,10,11,17,18,19,23,22,24,25,26,20,21/F:m/rA:43cCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;s8;;;;s12;s13;s14s15;d9s11;s10s11;s5s9s12;d10;d11;s6;s13;s14;s15;s16;s1;s2;s3;s7;s12;s12;s13;s13;s14;s15;s16;s18;s22;s23;s24;s25;s26;/rC:-.8743,1.5146,0;-.0004,1.0081,0;-.8736,-.5016,0;-1.7423,1.0075,0;-1.742,-.0006,0;;-2.6146,1.512,0;-3.48,1.0053,0;-3.4787,-.0003,0;-4.3479,1.5131,0;-5.2158,-.0003,0;-2.613,-1.4992,0;-2.6168,-5.4992,0;-2.6139,-2.4992,0;-2.6158,-4.4992,0;-2.6149,-3.4992,0;-4.3479,-.4981,0;-5.2158,1.0053,0;-2.612,-.4992,0;-4.3479,2.5131,0;-6.0811,-.5015,0;.8655,-.5009,0;-2.6177,-6.4992,0;-1.6139,-2.5001,0;-1.6158,-4.5001,0;-3.6149,-3.4982,0;-.8752,2.0146,0;.4328,1.2578,0;-.8741,-1.0016,0;-2.6159,2.012,0;-3.113,-1.4987,0;-2.113,-1.4997,0;-3.1168,-5.4987,0;-2.1168,-5.4997,0;-3.1139,-2.4987,0;-3.1158,-4.4987,0;-2.1149,-3.4997,0;-5.6495,1.254,0;1.2988,-.2513,0;-3.051,-6.7488,0;-1.3635,-2.0674,0;-1.3662,-4.9334,0;-3.8644,-3.065,0;
Duplicates	ChEBI43034_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43034_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43034_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43034_t0.sdf