CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197078_t0 (2539928)

Formula C₂₄H₂₄N₆O₂

MW 428.49

InChIKey RQLMUWQNXPATGV-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 3.7548

PSA 92.27

MR 130.007

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.22165

PM7_Total_Energy_ev -4978.47758

PM7_Electronic_Energy_ev -42001.37986

PM7_Dipole_Debye 5.94679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.303

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 442.03

PM7_COSMO_Volue_cubic_ang 504.79

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 8.303

PM7_Energy_Gap_ev 7.44

PM7_Global_Hardness_ev 3.72

PM7_Global_Softness_ev 0.26881720430107525

PM7_Chemical_Potential_ev -4.583

PM7_Electronigativity_ev 4.583

PM7_Back_Donation_Energy_ev -0.93

PM7_Electrophilicity_ev 2.823103360215054

OPENEYE_Name (3~{Z})-5-(4-methyl-3-pyridyl)-3-[1-[(5-morpholino-2-pyridyl)amino]ethylidene]-1~{H}-pyrrolo[2,3-c]pyridin-2-one

SMILES c1cc(ncc1N2CCOCC2)NC(=C3c4cc(ncc4NC3=O)c5cnccc5C)C

Canonical_SMILES C/C(=C1/C(=O)Nc2c1cc(nc2)c1cnccc1C)/Nc1ccc(cn1)N1CCOCC1

InChI 1/C24H24N6O2/c1-15-5-6-25-13-19(15)20-11-18-21(14-26-20)29-24(31)23(18)16(2)28-22-4-3-17(12-27-22)30-7-9-32-10-8-30/h3-6,11-14H,7-10H2,1-2H3,(H,27,28)(H,29,31)/f/h28-29H

InChI_3D 1S/C24H24N6O2/c1-15-5-6-25-13-19(15)20-11-18-21(14-26-20)29-24(31)23(18)16(2)28-22-4-3-17(12-27-22)30-7-9-32-10-8-30/h3-6,11-14H,7-10H2,1-2H3,(H,27,28)(H,29,31)/b23-16-

AuxInfo 1/1/N:23,24,1,2,3,5,19,20,21,22,4,8,6,7,11,18,12,10,9,14,13,15,16,17,25,26,27,30,28,29,31,32/E:(7,8)(9,10)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;;s6;d4;s3d9;s1d8;d7s10;s4s9;s2;s10;s16;w16;;;s19;s20;s11;s18;s5d6;s7d14;s8d15;s13s17;s12s19s20;s15s18;d17;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s28;s30;/rC:2.277,4.6524,0;1.968,3.7013,0;-2.6025,.4899,0;.868,.5079,0;-2.6068,1.4951,0;-.8719,1.5027,0;.868,-1.5037,0;3.9288,4.121,0;-.8675,.4975,0;1.736,0,0;-1.7328,-.0038,0;3.254,4.866,0;1.736,-1.0071,0;;2.6428,2.9563,0;2.6938,.311,0;3.2858,-.5036,0;3.0029,1.262,0;4.5367,6.0277,0;2.8843,6.5567,0;4.8432,6.9851,0;3.1907,7.514,0;-1.7284,-1.0038,0;3.981,1.4699,0;-1.7416,2.0066,0;0,-1.0058,0;3.6266,3.1623,0;2.6938,-1.3184,0;3.5588,5.8184,0;2.3337,2.0052,0;4.2858,-.5035,0;4.1717,7.7331,0;1.9414,5.023,0;1.4791,3.5966,0;-3.034,.2374,0;.868,1.0079,0;-3.0417,1.7419,0;-.4392,1.7533,0;.8677,-2.0037,0;4.4172,4.2278,0;4.5554,5.5281,0;5.0321,5.9598,0;2.4416,6.7891,0;2.579,6.1607,0;5.2852,6.7514,0;5.1508,7.3792,0;3.1692,8.0136,0;2.6952,7.5805,0;-2.2284,-1.006,0;-1.2284,-1.0016,0;-1.7263,-1.5038,0;3.8771,1.959,0;4.0849,.9808,0;4.4701,1.5739,0;2.8483,-1.7939,0;1.8447,1.9013,0;

Duplicates CHEMBL5197078_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197078_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197078_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197078_t0.sdf

Formula	C₂₄H₂₄N₆O₂
MW	428.49
InChIKey	RQLMUWQNXPATGV-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	3.7548
PSA	92.27
MR	130.007
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.22165
PM7_Total_Energy_ev	-4978.47758
PM7_Electronic_Energy_ev	-42001.37986
PM7_Dipole_Debye	5.94679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.303
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	442.03
PM7_COSMO_Volue_cubic_ang	504.79
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	8.303
PM7_Energy_Gap_ev	7.44
PM7_Global_Hardness_ev	3.72
PM7_Global_Softness_ev	0.26881720430107525
PM7_Chemical_Potential_ev	-4.583
PM7_Electronigativity_ev	4.583
PM7_Back_Donation_Energy_ev	-0.93
PM7_Electrophilicity_ev	2.823103360215054
OPENEYE_Name	(3~{Z})-5-(4-methyl-3-pyridyl)-3-[1-[(5-morpholino-2-pyridyl)amino]ethylidene]-1~{H}-pyrrolo[2,3-c]pyridin-2-one
SMILES	c1cc(ncc1N2CCOCC2)NC(=C3c4cc(ncc4NC3=O)c5cnccc5C)C
Canonical_SMILES	C/C(=C1/C(=O)Nc2c1cc(nc2)c1cnccc1C)/Nc1ccc(cn1)N1CCOCC1
InChI	1/C24H24N6O2/c1-15-5-6-25-13-19(15)20-11-18-21(14-26-20)29-24(31)23(18)16(2)28-22-4-3-17(12-27-22)30-7-9-32-10-8-30/h3-6,11-14H,7-10H2,1-2H3,(H,27,28)(H,29,31)/f/h28-29H
InChI_3D	1S/C24H24N6O2/c1-15-5-6-25-13-19(15)20-11-18-21(14-26-20)29-24(31)23(18)16(2)28-22-4-3-17(12-27-22)30-7-9-32-10-8-30/h3-6,11-14H,7-10H2,1-2H3,(H,27,28)(H,29,31)/b23-16-
AuxInfo	1/1/N:23,24,1,2,3,5,19,20,21,22,4,8,6,7,11,18,12,10,9,14,13,15,16,17,25,26,27,30,28,29,31,32/E:(7,8)(9,10)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;;s6;d4;s3d9;s1d8;d7s10;s4s9;s2;s10;s16;w16;;;s19;s20;s11;s18;s5d6;s7d14;s8d15;s13s17;s12s19s20;s15s18;d17;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s28;s30;/rC:2.277,4.6524,0;1.968,3.7013,0;-2.6025,.4899,0;.868,.5079,0;-2.6068,1.4951,0;-.8719,1.5027,0;.868,-1.5037,0;3.9288,4.121,0;-.8675,.4975,0;1.736,0,0;-1.7328,-.0038,0;3.254,4.866,0;1.736,-1.0071,0;;2.6428,2.9563,0;2.6938,.311,0;3.2858,-.5036,0;3.0029,1.262,0;4.5367,6.0277,0;2.8843,6.5567,0;4.8432,6.9851,0;3.1907,7.514,0;-1.7284,-1.0038,0;3.981,1.4699,0;-1.7416,2.0066,0;0,-1.0058,0;3.6266,3.1623,0;2.6938,-1.3184,0;3.5588,5.8184,0;2.3337,2.0052,0;4.2858,-.5035,0;4.1717,7.7331,0;1.9414,5.023,0;1.4791,3.5966,0;-3.034,.2374,0;.868,1.0079,0;-3.0417,1.7419,0;-.4392,1.7533,0;.8677,-2.0037,0;4.4172,4.2278,0;4.5554,5.5281,0;5.0321,5.9598,0;2.4416,6.7891,0;2.579,6.1607,0;5.2852,6.7514,0;5.1508,7.3792,0;3.1692,8.0136,0;2.6952,7.5805,0;-2.2284,-1.006,0;-1.2284,-1.0016,0;-1.7263,-1.5038,0;3.8771,1.959,0;4.0849,.9808,0;4.4701,1.5739,0;2.8483,-1.7939,0;1.8447,1.9013,0;
Duplicates	CHEMBL5197078_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197078_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197078_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197078_t0.sdf