CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188510_p7_t0 (2530496)

Formula C₂₅H₂₂N₅O₄

MW 456.48

InChIKey CMDRYGAQAHVUNA-ZCBGCLIQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 61

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 2.3884

PSA 114.19

MR 137.28

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 178.6728

PM7_Total_Energy_ev -5469.14672

PM7_Electronic_Energy_ev -51906.43633

PM7_Dipole_Debye 9.19518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.563

PM7_LUMO_Energy_ev -5.226

PM7_COSMO_Area_square_ang 418.78

PM7_COSMO_Volue_cubic_ang 516.51

PM7_Electron_Affinity_ev 5.226

PM7_Ionization_Energy_ev 11.563

PM7_Energy_Gap_ev 6.337

PM7_Global_Hardness_ev 3.1685

PM7_Global_Softness_ev 0.31560675398453525

PM7_Chemical_Potential_ev -8.3945

PM7_Electronigativity_ev 8.3945

PM7_Back_Donation_Energy_ev -0.792125

PM7_Electrophilicity_ev 11.120030022092473

OPENEYE_Name ethyl (5~{S},10~{R})-2',6-dioxo-2-(3-pyridyl)spiro[7,8,9,10-tetrahydro-1~{H}-[1,2,4]triazolo[1,5-a]quinolin-10-ium-5,3'-indoline]-4-carboxylate

SMILES c1ccc2c(c1)C3(C4=C(CCCC4=O)[NH+]5C(=C3C(=O)OCC)N=C(N5)c6cccnc6)C(=O)N2

Canonical_SMILES CCOC(=O)C1=C2N=C(N[NH+]2C2=C([C@@]31C(=O)Nc1c3cccc1)C(=O)CCC2)c1cccnc1

InChI 1/C25H21N5O4/c1-2-34-23(32)20-22-28-21(14-7-6-12-26-13-14)29-30(22)17-10-5-11-18(31)19(17)25(20)15-8-3-4-9-16(15)27-24(25)33/h3-4,6-9,12-13H,2,5,10-11H2,1H3,(H,27,33)(H,28,29)/p+1/fC25H22N5O4/h27,29-30H/q+1

InChI_3D 1S/C25H21N5O4/c1-2-34-23(32)20-22-28-21(14-7-6-12-26-13-14)29-30(22)17-10-5-11-18(31)19(17)25(20)15-8-3-4-9-16(15)27-24(25)33/h3-4,6-9,12-13H,2,5,10-11H2,1H3,(H,27,33)(H,28,29)/p+1/t25-/m0/s1

AuxInfo 1/1/N:24,25,1,2,22,3,4,5,6,20,21,7,8,9,10,11,15,17,13,14,12,16,19,18,23,26,28,27,29,30,31,33,32,34/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d5;d6s10;s9;;;d13;d14;s13;;s14;s15;s17;s20s21;s10s13s14s18;;s24;d7s8;d12s16;s11s18;s12;s15s16s29;d17;d18;d19;s19s25;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s28;s29;s30;/rC:5.9403,1.244,0;6.8909,.9336,0;-.8675,.4975,0;;5.1962,.576,0;7.0974,-.0448,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;5.4027,-.4025,0;6.3533,-.7129,0;1.7328,-.0038,0;4.3125,-2.076,0;4.315,-.3439,0;3.3125,-2.0745,0;3.315,-.3425,0;4.8112,-2.9427,0;5.4003,-2.0205,0;4.8162,.5214,0;2.8112,-2.9398,0;4.31,-3.808,0;3.31,-3.8066,0;4.8137,-1.2107,0;5.32,3.1187,0;4.8188,2.2534,0;0,2.0104,0;2.6469,.4017,0;6.3518,-1.7129,0;1.8359,-.9984,0;2.8137,-1.2078,0;5.8112,-2.9442,0;5.0899,-2.9711,0;5.8162,.5199,0;4.3175,1.3881,0;5.8371,1.7332,0;7.263,1.2676,0;-1.3001,.2469,0;0,-.5,0;4.7209,.7311,0;7.5727,-.2,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.4287,-2.6179,0;2.4277,-3.2606,0;4.2224,-4.3003,0;4.7796,-3.9797,0;2.8399,-3.9769,0;3.3961,-4.2991,0;4.8874,3.3694,0;5.7527,2.8681,0;5.5706,3.5514,0;5.2514,2.0028,0;4.3861,2.5041,0;6.7559,-2.0074,0;1.4638,-1.3325,0;2.5193,-1.6118,0;

Duplicates CHEMBL5188510_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188510_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188510_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188510_p7_t0.sdf

Formula	C₂₅H₂₂N₅O₄
MW	456.48
InChIKey	CMDRYGAQAHVUNA-ZCBGCLIQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	61
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	2.3884
PSA	114.19
MR	137.28
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	178.6728
PM7_Total_Energy_ev	-5469.14672
PM7_Electronic_Energy_ev	-51906.43633
PM7_Dipole_Debye	9.19518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.563
PM7_LUMO_Energy_ev	-5.226
PM7_COSMO_Area_square_ang	418.78
PM7_COSMO_Volue_cubic_ang	516.51
PM7_Electron_Affinity_ev	5.226
PM7_Ionization_Energy_ev	11.563
PM7_Energy_Gap_ev	6.337
PM7_Global_Hardness_ev	3.1685
PM7_Global_Softness_ev	0.31560675398453525
PM7_Chemical_Potential_ev	-8.3945
PM7_Electronigativity_ev	8.3945
PM7_Back_Donation_Energy_ev	-0.792125
PM7_Electrophilicity_ev	11.120030022092473
OPENEYE_Name	ethyl (5~{S},10~{R})-2',6-dioxo-2-(3-pyridyl)spiro[7,8,9,10-tetrahydro-1~{H}-[1,2,4]triazolo[1,5-a]quinolin-10-ium-5,3'-indoline]-4-carboxylate
SMILES	c1ccc2c(c1)C3(C4=C(CCCC4=O)[NH+]5C(=C3C(=O)OCC)N=C(N5)c6cccnc6)C(=O)N2
Canonical_SMILES	CCOC(=O)C1=C2N=C(N[NH+]2C2=C([C@@]31C(=O)Nc1c3cccc1)C(=O)CCC2)c1cccnc1
InChI	1/C25H21N5O4/c1-2-34-23(32)20-22-28-21(14-7-6-12-26-13-14)29-30(22)17-10-5-11-18(31)19(17)25(20)15-8-3-4-9-16(15)27-24(25)33/h3-4,6-9,12-13H,2,5,10-11H2,1H3,(H,27,33)(H,28,29)/p+1/fC25H22N5O4/h27,29-30H/q+1
InChI_3D	1S/C25H21N5O4/c1-2-34-23(32)20-22-28-21(14-7-6-12-26-13-14)29-30(22)17-10-5-11-18(31)19(17)25(20)15-8-3-4-9-16(15)27-24(25)33/h3-4,6-9,12-13H,2,5,10-11H2,1H3,(H,27,33)(H,28,29)/p+1/t25-/m0/s1
AuxInfo	1/1/N:24,25,1,2,22,3,4,5,6,20,21,7,8,9,10,11,15,17,13,14,12,16,19,18,23,26,28,27,29,30,31,33,32,34/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d5;d6s10;s9;;;d13;d14;s13;;s14;s15;s17;s20s21;s10s13s14s18;;s24;d7s8;d12s16;s11s18;s12;s15s16s29;d17;d18;d19;s19s25;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s28;s29;s30;/rC:5.9403,1.244,0;6.8909,.9336,0;-.8675,.4975,0;;5.1962,.576,0;7.0974,-.0448,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;5.4027,-.4025,0;6.3533,-.7129,0;1.7328,-.0038,0;4.3125,-2.076,0;4.315,-.3439,0;3.3125,-2.0745,0;3.315,-.3425,0;4.8112,-2.9427,0;5.4003,-2.0205,0;4.8162,.5214,0;2.8112,-2.9398,0;4.31,-3.808,0;3.31,-3.8066,0;4.8137,-1.2107,0;5.32,3.1187,0;4.8188,2.2534,0;0,2.0104,0;2.6469,.4017,0;6.3518,-1.7129,0;1.8359,-.9984,0;2.8137,-1.2078,0;5.8112,-2.9442,0;5.0899,-2.9711,0;5.8162,.5199,0;4.3175,1.3881,0;5.8371,1.7332,0;7.263,1.2676,0;-1.3001,.2469,0;0,-.5,0;4.7209,.7311,0;7.5727,-.2,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.4287,-2.6179,0;2.4277,-3.2606,0;4.2224,-4.3003,0;4.7796,-3.9797,0;2.8399,-3.9769,0;3.3961,-4.2991,0;4.8874,3.3694,0;5.7527,2.8681,0;5.5706,3.5514,0;5.2514,2.0028,0;4.3861,2.5041,0;6.7559,-2.0074,0;1.4638,-1.3325,0;2.5193,-1.6118,0;
Duplicates	CHEMBL5188510_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188510_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188510_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188510_p7_t0.sdf