CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188510_p0_t0 (2530495)

Formula C₂₅H₂₁N₅O₄

MW 455.47

InChIKey CMDRYGAQAHVUNA-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.2739

PSA 118.97

MR 126.159

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.63908

PM7_Total_Energy_ev -5463.51108

PM7_Electronic_Energy_ev -51247.81193

PM7_Dipole_Debye 7.56509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.246

PM7_LUMO_Energy_ev -1.602

PM7_COSMO_Area_square_ang 413.72

PM7_COSMO_Volue_cubic_ang 509.55

PM7_Electron_Affinity_ev 1.602

PM7_Ionization_Energy_ev 8.246

PM7_Energy_Gap_ev 6.644

PM7_Global_Hardness_ev 3.322

PM7_Global_Softness_ev 0.30102347983142685

PM7_Chemical_Potential_ev -4.924

PM7_Electronigativity_ev 4.924

PM7_Back_Donation_Energy_ev -0.8305

PM7_Electrophilicity_ev 3.6492739313666465

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

SMILES c1ccc2c(c1)C3(C4=C(CCCC4=O)N5C(=C3C(=O)OCC)N=C(N5)c6cccnc6)C(=O)N2

Canonical_SMILES CCOC(=O)C1=c2nc([nH]n2C2=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)/f/h27,29H

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)/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:55cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL5188510_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188510_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188510_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188510_p0_t0.sdf

Formula	C₂₅H₂₁N₅O₄
MW	455.47
InChIKey	CMDRYGAQAHVUNA-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.2739
PSA	118.97
MR	126.159
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.63908
PM7_Total_Energy_ev	-5463.51108
PM7_Electronic_Energy_ev	-51247.81193
PM7_Dipole_Debye	7.56509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.246
PM7_LUMO_Energy_ev	-1.602
PM7_COSMO_Area_square_ang	413.72
PM7_COSMO_Volue_cubic_ang	509.55
PM7_Electron_Affinity_ev	1.602
PM7_Ionization_Energy_ev	8.246
PM7_Energy_Gap_ev	6.644
PM7_Global_Hardness_ev	3.322
PM7_Global_Softness_ev	0.30102347983142685
PM7_Chemical_Potential_ev	-4.924
PM7_Electronigativity_ev	4.924
PM7_Back_Donation_Energy_ev	-0.8305
PM7_Electrophilicity_ev	3.6492739313666465
OPENEYE_Name	ethyl (5~{S})-2',6-dioxo-2-(3-pyridyl)spiro[1,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinoline-5,3'-indoline]-4-carboxylate
SMILES	c1ccc2c(c1)C3(C4=C(CCCC4=O)N5C(=C3C(=O)OCC)N=C(N5)c6cccnc6)C(=O)N2
Canonical_SMILES	CCOC(=O)C1=c2nc([nH]n2C2=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)/f/h27,29H
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)/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:55cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL5188510_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188510_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188510_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188510_p0_t0.sdf