CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43034_t1 (13196)

Formula C₁₆H₁₇N₃O₇

MW 363.33

InChIKey HJMIIBXYFPJZBP-JLGFQASFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 9

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 -2.6

logP -2.3937

PSA 168.64

MR 92.0926

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.78728

PM7_Total_Energy_ev -4820.26783

PM7_Electronic_Energy_ev -36685.47515

PM7_Dipole_Debye 3.76124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.037

PM7_LUMO_Energy_ev -1.539

PM7_COSMO_Area_square_ang 332.04

PM7_COSMO_Volue_cubic_ang 393.14

PM7_Electron_Affinity_ev 1.539

PM7_Ionization_Energy_ev 9.037

PM7_Energy_Gap_ev 7.498

PM7_Global_Hardness_ev 3.749

PM7_Global_Softness_ev 0.2667377967457989

PM7_Chemical_Potential_ev -5.288

PM7_Electronigativity_ev 5.288

PM7_Back_Donation_Energy_ev -0.93725

PM7_Electrophilicity_ev 3.7293870365430783

OPENEYE_Name 10-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]-1~{H}-pyrimido[4,5-b]quinoline-2,4,8-trione

SMILES c1cc(=O)cc-2n(c3c(cc12)c(=O)[nH]c(=O)[nH]3)CC(C(C(CO)O)O)O

Canonical_SMILES OC[C@H]([C@H]([C@H](Cn1c2cc(=O)ccc2cc2c1[nH]c(=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/h1-4,11-13,20,22-24H,5-6H2,(H2,17,18,25,26)/f/h17-18H

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/h1-4,11-13,20,22-24H,5-6H2,(H2,17,18,25,26)/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;d3s4;s2s3;d4;s7;d8;s8;;;;s12;s13;s14s15;s9s11;s10s11;s5s9s12;d10;d11;d6;s13;s14;s15;s16;s1;s2;s3;s7;s12;s12;s13;s13;s14;s15;s16;s17;s18;s23;s24;s25;s26;/rC:.8679,1.5134,0;0,1.0056,0;.8679,-.4978,0;1.7358,1.0056,0;1.7371,0,0;;2.6012,1.5123,0;3.4735,1.0078,0;3.4738,-.0003,0;4.3415,1.5149,0;5.2158,.0003,0;2.6028,-1.4989,0;2.599,-5.4989,0;2.6019,-2.4989,0;2.6,-4.4989,0;2.6009,-3.4989,0;4.3422,-.5013,0;5.2154,1.0084,0;2.6038,-.4989,0;4.3398,2.5149,0;6.0813,-.5006,0;-.8653,-.5012,0;2.5981,-6.4989,0;3.6019,-2.4999,0;3.6,-4.4998,0;1.6009,-3.4979,0;.8679,2.0134,0;-.4337,1.2543,0;.8677,-.9978,0;2.5999,2.0123,0;2.1028,-1.4984,0;3.1028,-1.4994,0;2.099,-5.4984,0;3.099,-5.4994,0;2.1019,-2.4984,0;2.1,-4.4984,0;3.1009,-3.4994,0;4.3417,-1.0013,0;5.6486,1.2581,0;2.1648,-6.7485,0;3.8523,-2.0671,0;3.8496,-4.9331,0;1.3514,-3.0647,0;

Duplicates ChEBI43034_t1;ChEBI59904_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43034_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43034_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43034_t1.sdf

Formula	C₁₆H₁₇N₃O₇
MW	363.33
InChIKey	HJMIIBXYFPJZBP-JLGFQASFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	9
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	-2.6
logP	-2.3937
PSA	168.64
MR	92.0926
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.78728
PM7_Total_Energy_ev	-4820.26783
PM7_Electronic_Energy_ev	-36685.47515
PM7_Dipole_Debye	3.76124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.037
PM7_LUMO_Energy_ev	-1.539
PM7_COSMO_Area_square_ang	332.04
PM7_COSMO_Volue_cubic_ang	393.14
PM7_Electron_Affinity_ev	1.539
PM7_Ionization_Energy_ev	9.037
PM7_Energy_Gap_ev	7.498
PM7_Global_Hardness_ev	3.749
PM7_Global_Softness_ev	0.2667377967457989
PM7_Chemical_Potential_ev	-5.288
PM7_Electronigativity_ev	5.288
PM7_Back_Donation_Energy_ev	-0.93725
PM7_Electrophilicity_ev	3.7293870365430783
OPENEYE_Name	10-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]-1~{H}-pyrimido[4,5-b]quinoline-2,4,8-trione
SMILES	c1cc(=O)cc-2n(c3c(cc12)c(=O)[nH]c(=O)[nH]3)CC(C(C(CO)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@H](Cn1c2cc(=O)ccc2cc2c1[nH]c(=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/h1-4,11-13,20,22-24H,5-6H2,(H2,17,18,25,26)/f/h17-18H
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/h1-4,11-13,20,22-24H,5-6H2,(H2,17,18,25,26)/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;d3s4;s2s3;d4;s7;d8;s8;;;;s12;s13;s14s15;s9s11;s10s11;s5s9s12;d10;d11;d6;s13;s14;s15;s16;s1;s2;s3;s7;s12;s12;s13;s13;s14;s15;s16;s17;s18;s23;s24;s25;s26;/rC:.8679,1.5134,0;0,1.0056,0;.8679,-.4978,0;1.7358,1.0056,0;1.7371,0,0;;2.6012,1.5123,0;3.4735,1.0078,0;3.4738,-.0003,0;4.3415,1.5149,0;5.2158,.0003,0;2.6028,-1.4989,0;2.599,-5.4989,0;2.6019,-2.4989,0;2.6,-4.4989,0;2.6009,-3.4989,0;4.3422,-.5013,0;5.2154,1.0084,0;2.6038,-.4989,0;4.3398,2.5149,0;6.0813,-.5006,0;-.8653,-.5012,0;2.5981,-6.4989,0;3.6019,-2.4999,0;3.6,-4.4998,0;1.6009,-3.4979,0;.8679,2.0134,0;-.4337,1.2543,0;.8677,-.9978,0;2.5999,2.0123,0;2.1028,-1.4984,0;3.1028,-1.4994,0;2.099,-5.4984,0;3.099,-5.4994,0;2.1019,-2.4984,0;2.1,-4.4984,0;3.1009,-3.4994,0;4.3417,-1.0013,0;5.6486,1.2581,0;2.1648,-6.7485,0;3.8523,-2.0671,0;3.8496,-4.9331,0;1.3514,-3.0647,0;
Duplicates	ChEBI43034_t1;ChEBI59904_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43034_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43034_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43034_t1.sdf