CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9287_p7 (4212)

Formula C₂₅H₂₂N₄O₈

MW 506.47

InChIKey PVYJZLYGTZKPJE-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.91

logP 2.1823

PSA 198.8

MR 131.899

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.76213

PM7_Total_Energy_ev -6469.13189

PM7_Electronic_Energy_ev -57011.78383

PM7_Dipole_Debye 40.4537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.021

PM7_LUMO_Energy_ev -3.746

PM7_COSMO_Area_square_ang 470.59

PM7_COSMO_Volue_cubic_ang 550.07

PM7_Electron_Affinity_ev 3.746

PM7_Ionization_Energy_ev 7.021

PM7_Energy_Gap_ev 3.275

PM7_Global_Hardness_ev 1.6375

PM7_Global_Softness_ev 0.6106870229007634

PM7_Chemical_Potential_ev -5.3835

PM7_Electronigativity_ev 5.3835

PM7_Back_Donation_Energy_ev -0.409375

PM7_Electrophilicity_ev 8.849487709923665

OPENEYE_Name 5-amino-6-(7-azaniumyl-6-methoxy-5,8-dioxo-2-quinolyl)-4-(2-hydroxy-3,4-dimethoxy-phenyl)-3-methyl-pyridine-2-carboxylate

SMILES c1cc(c(c(c1c2c(c(nc(c2N)c3ccc4c(n3)C(=O)C(=C(C4=O)OC)[NH3+])C(=O)[O-])C)O)OC)OC

Canonical_SMILES COC1=C([NH3+])C(=O)c2c(C1=O)ccc(n2)c1nc(C(=O)O)c(c(c1N)c1ccc(c(c1O)OC)OC)C

InChI 1/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34)/f/h27H

InChI_3D 1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34)/p+1

AuxInfo 1/1/N:22,23,24,25,2,1,4,3,8,5,7,13,10,6,9,19,16,15,14,11,17,18,12,20,21,28,29,26,27,33,30,31,32,34,35,36,37/E:(33,34)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOO-OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s5;s2;d6;s6;s3;d5;d10s11;s4;d9s13;d7;s8;s7;s15;s18;s17d19;s16;s8;;;;d13s15;s14d16;s9;s19;d17;d18;d21;s11;s21;s10s23;s12s24;s20s25;s1;s2;s3;s4;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s28;s28;s29;s29;s33;s29;/rC:4.3628,4.5007,0;2.6039,-.5053,0;4.3608,5.5008,0;3.4805,-.0073,0;5.2269,3.9974,0;5.2246,2.9974,0;1.7371,0,0;6.0909,2.4978,0;4.3559,2.502,0;5.2318,6.0025,0;6.0979,4.4992,0;6.1048,5.5043,0;3.4848,1.0014,0;4.3535,1.4968,0;1.7414,1.0089,0;6.0885,1.4926,0;.8707,-.4993,0;.8707,1.5185,0;0,1.0089,0;;6.9548,.9931,0;6.9574,2.997,0;4.3628,7.5008,0;6.9722,7.0035,0;-.8638,-1.5013,0;2.6125,1.5125,0;5.2198,.987,0;2.8437,3.3828,0;-.8675,1.5063,0;.8718,-1.4993,0;.8707,2.5185,0;6.9554,-.0069,0;7.6101,3.6183,0;7.8205,1.4936,0;5.2298,7.0025,0;6.9713,6.0035,0;-.8653,-.5013,0;3.9296,4.2511,0;2.6011,-1.0053,0;3.9277,5.7505,0;3.9121,-.2597,0;6.7078,3.4303,0;7.207,2.5638,0;7.3906,3.2466,0;4.1137,7.0673,0;4.6119,7.9343,0;3.9293,7.7499,0;6.4722,7.004,0;7.4722,7.003,0;6.9727,7.5035,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;2.4097,3.1344,0;2.8456,3.8828,0;-1.1162,1.0726,0;-.6188,1.9401,0;8.0441,3.8666,0;-1.3013,1.755,0;

Duplicates ChEBI9287_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9287_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9287_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9287_p7.sdf

Formula	C₂₅H₂₂N₄O₈
MW	506.47
InChIKey	PVYJZLYGTZKPJE-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.91
logP	2.1823
PSA	198.8
MR	131.899
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.76213
PM7_Total_Energy_ev	-6469.13189
PM7_Electronic_Energy_ev	-57011.78383
PM7_Dipole_Debye	40.4537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.021
PM7_LUMO_Energy_ev	-3.746
PM7_COSMO_Area_square_ang	470.59
PM7_COSMO_Volue_cubic_ang	550.07
PM7_Electron_Affinity_ev	3.746
PM7_Ionization_Energy_ev	7.021
PM7_Energy_Gap_ev	3.275
PM7_Global_Hardness_ev	1.6375
PM7_Global_Softness_ev	0.6106870229007634
PM7_Chemical_Potential_ev	-5.3835
PM7_Electronigativity_ev	5.3835
PM7_Back_Donation_Energy_ev	-0.409375
PM7_Electrophilicity_ev	8.849487709923665
OPENEYE_Name	5-amino-6-(7-azaniumyl-6-methoxy-5,8-dioxo-2-quinolyl)-4-(2-hydroxy-3,4-dimethoxy-phenyl)-3-methyl-pyridine-2-carboxylate
SMILES	c1cc(c(c(c1c2c(c(nc(c2N)c3ccc4c(n3)C(=O)C(=C(C4=O)OC)[NH3+])C(=O)[O-])C)O)OC)OC
Canonical_SMILES	COC1=C([NH3+])C(=O)c2c(C1=O)ccc(n2)c1nc(C(=O)O)c(c(c1N)c1ccc(c(c1O)OC)OC)C
InChI	1/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34)/f/h27H
InChI_3D	1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34)/p+1
AuxInfo	1/1/N:22,23,24,25,2,1,4,3,8,5,7,13,10,6,9,19,16,15,14,11,17,18,12,20,21,28,29,26,27,33,30,31,32,34,35,36,37/E:(33,34)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOO-OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s5;s2;d6;s6;s3;d5;d10s11;s4;d9s13;d7;s8;s7;s15;s18;s17d19;s16;s8;;;;d13s15;s14d16;s9;s19;d17;d18;d21;s11;s21;s10s23;s12s24;s20s25;s1;s2;s3;s4;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s28;s28;s29;s29;s33;s29;/rC:4.3628,4.5007,0;2.6039,-.5053,0;4.3608,5.5008,0;3.4805,-.0073,0;5.2269,3.9974,0;5.2246,2.9974,0;1.7371,0,0;6.0909,2.4978,0;4.3559,2.502,0;5.2318,6.0025,0;6.0979,4.4992,0;6.1048,5.5043,0;3.4848,1.0014,0;4.3535,1.4968,0;1.7414,1.0089,0;6.0885,1.4926,0;.8707,-.4993,0;.8707,1.5185,0;0,1.0089,0;;6.9548,.9931,0;6.9574,2.997,0;4.3628,7.5008,0;6.9722,7.0035,0;-.8638,-1.5013,0;2.6125,1.5125,0;5.2198,.987,0;2.8437,3.3828,0;-.8675,1.5063,0;.8718,-1.4993,0;.8707,2.5185,0;6.9554,-.0069,0;7.6101,3.6183,0;7.8205,1.4936,0;5.2298,7.0025,0;6.9713,6.0035,0;-.8653,-.5013,0;3.9296,4.2511,0;2.6011,-1.0053,0;3.9277,5.7505,0;3.9121,-.2597,0;6.7078,3.4303,0;7.207,2.5638,0;7.3906,3.2466,0;4.1137,7.0673,0;4.6119,7.9343,0;3.9293,7.7499,0;6.4722,7.004,0;7.4722,7.003,0;6.9727,7.5035,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;2.4097,3.1344,0;2.8456,3.8828,0;-1.1162,1.0726,0;-.6188,1.9401,0;8.0441,3.8666,0;-1.3013,1.755,0;
Duplicates	ChEBI9287_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9287_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9287_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9287_p7.sdf