CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197078_t1 (2539929)

Formula C₂₄H₂₄N₆O₂

MW 428.49

InChIKey SVOXIKUNNXOQFQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 4.0762

PSA 99.52

MR 128.339

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.25495

PM7_Total_Energy_ev -4977.45228

PM7_Electronic_Energy_ev -42257.59607

PM7_Dipole_Debye 5.80777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.053

PM7_LUMO_Energy_ev -0.656

PM7_COSMO_Area_square_ang 441.19

PM7_COSMO_Volue_cubic_ang 506.38

PM7_Electron_Affinity_ev 0.656

PM7_Ionization_Energy_ev 8.053

PM7_Energy_Gap_ev 7.397

PM7_Global_Hardness_ev 3.6985

PM7_Global_Softness_ev 0.27037988373665

PM7_Chemical_Potential_ev -4.3545

PM7_Electronigativity_ev 4.3545

PM7_Back_Donation_Energy_ev -0.924625

PM7_Electrophilicity_ev 2.5634270988238477

OPENEYE_Name 3-[(~{E})-~{C}-methyl-~{N}-(5-morpholino-2-pyridyl)carbonimidoyl]-5-(4-methyl-3-pyridyl)-1~{H}-pyrrolo[2,3-c]pyridin-2-ol

SMILES c1cc(ncc1N2CCOCC2)N=C(c3c4cc(ncc4[nH]c3O)c5cnccc5C)C

Canonical_SMILES C/C(=Nc1ccc(cn1)N1CCOCC1)/c1c(O)[nH]c2c1cc(nc2)c1cnccc1C

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/h3-6,11-14,29,31H,7-10H2,1-2H3

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/h3-6,11-14,29,31H,7-10H2,1-2H3/b28-16+

AuxInfo 1/0/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)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;;s6;d4;s3d9;s1d8;d7s10;s4s9;s2;s10;d16;s16;;;s19;s20;s11;s18;s5d6;s7d14;s8d15;s13s17;s12s19s20;s15w18;s17;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s28;s31;/rC:5.583,3.5781,0;5.2739,2.627,0;-2.6025,.4899,0;.868,.5079,0;-2.6068,1.4951,0;-.8719,1.5027,0;.868,-1.5037,0;3.9344,4.1191,0;-.8675,.4975,0;1.736,0,0;-1.7328,-.0038,0;4.9183,4.3252,0;1.736,-1.0071,0;;4.2901,2.421,0;2.6938,.311,0;3.2858,-.5036,0;3.0029,1.262,0;4.5635,6.019,0;6.2112,5.4756,0;4.8783,6.9737,0;6.526,6.4302,0;-1.7284,-1.0038,0;2.3337,2.0052,0;-1.7416,2.0066,0;0,-1.0058,0;3.6153,3.166,0;2.6938,-1.3184,0;5.2315,5.2749,0;3.981,1.4699,0;4.2858,-.5035,0;5.8612,7.1841,0;6.0724,3.6806,0;5.6079,2.2549,0;-3.034,.2374,0;.868,1.0079,0;-3.0417,1.7419,0;-.4392,1.7533,0;.8677,-2.0037,0;3.602,4.4927,0;4.2547,5.6258,0;4.1228,6.2553,0;6.7059,5.4033,0;6.2254,4.9758,0;4.3834,7.0445,0;4.8611,7.4734,0;6.8371,6.8216,0;6.966,6.1926,0;-2.2284,-1.006,0;-1.2284,-1.0016,0;-1.7263,-1.5038,0;2.7053,2.3398,0;1.9992,2.3768,0;1.9622,1.6707,0;2.8483,-1.7939,0;4.5358,-.0705,0;

Duplicates CHEMBL5197078_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197078_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197078_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197078_t1.sdf

Formula	C₂₄H₂₄N₆O₂
MW	428.49
InChIKey	SVOXIKUNNXOQFQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	4.0762
PSA	99.52
MR	128.339
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.25495
PM7_Total_Energy_ev	-4977.45228
PM7_Electronic_Energy_ev	-42257.59607
PM7_Dipole_Debye	5.80777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.053
PM7_LUMO_Energy_ev	-0.656
PM7_COSMO_Area_square_ang	441.19
PM7_COSMO_Volue_cubic_ang	506.38
PM7_Electron_Affinity_ev	0.656
PM7_Ionization_Energy_ev	8.053
PM7_Energy_Gap_ev	7.397
PM7_Global_Hardness_ev	3.6985
PM7_Global_Softness_ev	0.27037988373665
PM7_Chemical_Potential_ev	-4.3545
PM7_Electronigativity_ev	4.3545
PM7_Back_Donation_Energy_ev	-0.924625
PM7_Electrophilicity_ev	2.5634270988238477
OPENEYE_Name	3-[(~{E})-~{C}-methyl-~{N}-(5-morpholino-2-pyridyl)carbonimidoyl]-5-(4-methyl-3-pyridyl)-1~{H}-pyrrolo[2,3-c]pyridin-2-ol
SMILES	c1cc(ncc1N2CCOCC2)N=C(c3c4cc(ncc4[nH]c3O)c5cnccc5C)C
Canonical_SMILES	C/C(=Nc1ccc(cn1)N1CCOCC1)/c1c(O)[nH]c2c1cc(nc2)c1cnccc1C
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/h3-6,11-14,29,31H,7-10H2,1-2H3
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/h3-6,11-14,29,31H,7-10H2,1-2H3/b28-16+
AuxInfo	1/0/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)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;;s6;d4;s3d9;s1d8;d7s10;s4s9;s2;s10;d16;s16;;;s19;s20;s11;s18;s5d6;s7d14;s8d15;s13s17;s12s19s20;s15w18;s17;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s28;s31;/rC:5.583,3.5781,0;5.2739,2.627,0;-2.6025,.4899,0;.868,.5079,0;-2.6068,1.4951,0;-.8719,1.5027,0;.868,-1.5037,0;3.9344,4.1191,0;-.8675,.4975,0;1.736,0,0;-1.7328,-.0038,0;4.9183,4.3252,0;1.736,-1.0071,0;;4.2901,2.421,0;2.6938,.311,0;3.2858,-.5036,0;3.0029,1.262,0;4.5635,6.019,0;6.2112,5.4756,0;4.8783,6.9737,0;6.526,6.4302,0;-1.7284,-1.0038,0;2.3337,2.0052,0;-1.7416,2.0066,0;0,-1.0058,0;3.6153,3.166,0;2.6938,-1.3184,0;5.2315,5.2749,0;3.981,1.4699,0;4.2858,-.5035,0;5.8612,7.1841,0;6.0724,3.6806,0;5.6079,2.2549,0;-3.034,.2374,0;.868,1.0079,0;-3.0417,1.7419,0;-.4392,1.7533,0;.8677,-2.0037,0;3.602,4.4927,0;4.2547,5.6258,0;4.1228,6.2553,0;6.7059,5.4033,0;6.2254,4.9758,0;4.3834,7.0445,0;4.8611,7.4734,0;6.8371,6.8216,0;6.966,6.1926,0;-2.2284,-1.006,0;-1.2284,-1.0016,0;-1.7263,-1.5038,0;2.7053,2.3398,0;1.9992,2.3768,0;1.9622,1.6707,0;2.8483,-1.7939,0;4.5358,-.0705,0;
Duplicates	CHEMBL5197078_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197078_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197078_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197078_t1.sdf