CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187958 (2529894)

Formula C₂₄H₂₆ClN₇O₃

MW 495.97

InChIKey RWEXABYPVSSZCF-MHOQKGKRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 5.5567

PSA 115.22

MR 135.959

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.69349

PM7_Total_Energy_ev -5752.54004

PM7_Electronic_Energy_ev -48736.8793

PM7_Dipole_Debye 4.70337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -0.832

PM7_COSMO_Area_square_ang 519.35

PM7_COSMO_Volue_cubic_ang 569.71

PM7_Electron_Affinity_ev 0.832

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 7.99

PM7_Global_Hardness_ev 3.995

PM7_Global_Softness_ev 0.2503128911138924

PM7_Chemical_Potential_ev -4.827

PM7_Electronigativity_ev 4.827

PM7_Back_Donation_Energy_ev -0.99875

PM7_Electrophilicity_ev 2.9161362953692116

OPENEYE_Name 1-(2-butoxy-6-chloro-4-pyridyl)-3-[[4-(4-methoxyphenyl)-1-methyl-pyrazolo[5,4-b]pyridin-6-yl]amino]urea

SMILES c1cc(ccc1c2cc(nc3c2cnn3C)NNC(=O)Nc4cc(nc(c4)Cl)OCCCC)OC

Canonical_SMILES CCCCOc1cc(NC(=O)NNc2cc(c3ccc(cc3)OC)c3c(n2)n(C)nc3)cc(n1)Cl

InChI 1/C24H26ClN7O3/c1-4-5-10-35-22-12-16(11-20(25)28-22)27-24(33)31-30-21-13-18(15-6-8-17(34-3)9-7-15)19-14-26-32(2)23(19)29-21/h6-9,11-14H,4-5,10H2,1-3H3,(H,29,30)(H2,27,28,31,33)/f/h27,30-31H

InChI_3D 1S/C24H26ClN7O3/c1-4-5-10-35-22-12-16(11-20(25)28-22)27-24(33)31-30-21-13-18(15-6-8-17(34-3)9-7-15)19-14-26-32(2)23(19)29-21/h6-9,11-14H,4-5,10H2,1-3H3,(H,29,30)(H2,27,28,31,33)

AuxInfo 1/1/N:19,20,21,22,23,1,2,3,4,24,7,6,5,8,10,12,13,11,9,17,15,16,14,18,35,25,29,27,26,30,31,28,32,33,34/E:(6,7)(8,9)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s8;s1d2;d5s9s10;d6s7;s3d4;d9;s5;s6;d7;;;;;s19;s22;s23;d8;s14d15;d16s17;s14s20s25;s12s18;s15;s18s30;d18;s13s21;s16s24;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s29;s30;s31;/rC:.0005,2.0054,0;1.7355,2.0054,0;.0005,3.0106,0;1.7355,3.0106,0;;-4.3251,-2.5119,0;-5.1947,-1.0106,0;2.6938,.311,0;1.736,0,0;.868,1.5079,0;.868,.5079,0;-4.3294,-1.5119,0;.868,3.5183,0;1.736,-1.0071,0;0,-1.0058,0;-5.1949,-3.0157,0;-6.0645,-1.5144,0;-2.5974,-1.5094,0;-1.7178,-6.0006,0;3.0028,-2.2695,0;.002,5.0183,0;-2.586,-5.5044,0;-3.4542,-5.0082,0;-4.3224,-4.5119,0;3.2858,-.5036,0;.868,-1.5037,0;-6.0691,-2.5195,0;2.6938,-1.3184,0;-3.4641,-1.0107,0;-.8653,-1.507,0;-1.732,-1.0082,0;-2.596,-2.5094,0;.868,4.5183,0;-5.1906,-4.0157,0;-6.9298,-1.013,0;-.4321,1.7548,0;2.1681,1.7548,0;-.4332,3.2593,0;2.1692,3.2593,0;-.4337,.2487,0;-3.8914,-2.7607,0;-5.1947,-.5106,0;2.8483,.7865,0;-1.9659,-6.4347,0;-1.4697,-5.5665,0;-1.2837,-6.2487,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;-.248,4.5853,0;.252,5.4513,0;-.431,5.2683,0;-2.3379,-5.0703,0;-2.8341,-5.9385,0;-3.2061,-4.5741,0;-3.7023,-5.4423,0;-4.0743,-4.0778,0;-4.5705,-4.946,0;-3.4648,-.5107,0;-.8646,-2.007,0;-1.7328,-.5082,0;

Duplicates CHEMBL5187958

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187958.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187958.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187958.sdf

Formula	C₂₄H₂₆ClN₇O₃
MW	495.97
InChIKey	RWEXABYPVSSZCF-MHOQKGKRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	5.5567
PSA	115.22
MR	135.959
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.69349
PM7_Total_Energy_ev	-5752.54004
PM7_Electronic_Energy_ev	-48736.8793
PM7_Dipole_Debye	4.70337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-0.832
PM7_COSMO_Area_square_ang	519.35
PM7_COSMO_Volue_cubic_ang	569.71
PM7_Electron_Affinity_ev	0.832
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	7.99
PM7_Global_Hardness_ev	3.995
PM7_Global_Softness_ev	0.2503128911138924
PM7_Chemical_Potential_ev	-4.827
PM7_Electronigativity_ev	4.827
PM7_Back_Donation_Energy_ev	-0.99875
PM7_Electrophilicity_ev	2.9161362953692116
OPENEYE_Name	1-(2-butoxy-6-chloro-4-pyridyl)-3-[[4-(4-methoxyphenyl)-1-methyl-pyrazolo[5,4-b]pyridin-6-yl]amino]urea
SMILES	c1cc(ccc1c2cc(nc3c2cnn3C)NNC(=O)Nc4cc(nc(c4)Cl)OCCCC)OC
Canonical_SMILES	CCCCOc1cc(NC(=O)NNc2cc(c3ccc(cc3)OC)c3c(n2)n(C)nc3)cc(n1)Cl
InChI	1/C24H26ClN7O3/c1-4-5-10-35-22-12-16(11-20(25)28-22)27-24(33)31-30-21-13-18(15-6-8-17(34-3)9-7-15)19-14-26-32(2)23(19)29-21/h6-9,11-14H,4-5,10H2,1-3H3,(H,29,30)(H2,27,28,31,33)/f/h27,30-31H
InChI_3D	1S/C24H26ClN7O3/c1-4-5-10-35-22-12-16(11-20(25)28-22)27-24(33)31-30-21-13-18(15-6-8-17(34-3)9-7-15)19-14-26-32(2)23(19)29-21/h6-9,11-14H,4-5,10H2,1-3H3,(H,29,30)(H2,27,28,31,33)
AuxInfo	1/1/N:19,20,21,22,23,1,2,3,4,24,7,6,5,8,10,12,13,11,9,17,15,16,14,18,35,25,29,27,26,30,31,28,32,33,34/E:(6,7)(8,9)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s8;s1d2;d5s9s10;d6s7;s3d4;d9;s5;s6;d7;;;;;s19;s22;s23;d8;s14d15;d16s17;s14s20s25;s12s18;s15;s18s30;d18;s13s21;s16s24;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s29;s30;s31;/rC:.0005,2.0054,0;1.7355,2.0054,0;.0005,3.0106,0;1.7355,3.0106,0;;-4.3251,-2.5119,0;-5.1947,-1.0106,0;2.6938,.311,0;1.736,0,0;.868,1.5079,0;.868,.5079,0;-4.3294,-1.5119,0;.868,3.5183,0;1.736,-1.0071,0;0,-1.0058,0;-5.1949,-3.0157,0;-6.0645,-1.5144,0;-2.5974,-1.5094,0;-1.7178,-6.0006,0;3.0028,-2.2695,0;.002,5.0183,0;-2.586,-5.5044,0;-3.4542,-5.0082,0;-4.3224,-4.5119,0;3.2858,-.5036,0;.868,-1.5037,0;-6.0691,-2.5195,0;2.6938,-1.3184,0;-3.4641,-1.0107,0;-.8653,-1.507,0;-1.732,-1.0082,0;-2.596,-2.5094,0;.868,4.5183,0;-5.1906,-4.0157,0;-6.9298,-1.013,0;-.4321,1.7548,0;2.1681,1.7548,0;-.4332,3.2593,0;2.1692,3.2593,0;-.4337,.2487,0;-3.8914,-2.7607,0;-5.1947,-.5106,0;2.8483,.7865,0;-1.9659,-6.4347,0;-1.4697,-5.5665,0;-1.2837,-6.2487,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;-.248,4.5853,0;.252,5.4513,0;-.431,5.2683,0;-2.3379,-5.0703,0;-2.8341,-5.9385,0;-3.2061,-4.5741,0;-3.7023,-5.4423,0;-4.0743,-4.0778,0;-4.5705,-4.946,0;-3.4648,-.5107,0;-.8646,-2.007,0;-1.7328,-.5082,0;
Duplicates	CHEMBL5187958
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187958.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187958.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187958.sdf