CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194123_p0 (2536698)

Formula C₂₆H₂₈ClN₅O₃

MW 493.99

InChIKey RXLBKELAFYEFJQ-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.7503

PSA 86.8

MR 141.867

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.00409

PM7_Total_Energy_ev -5654.94885

PM7_Electronic_Energy_ev -50832.66825

PM7_Dipole_Debye 4.46645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -1.097

PM7_COSMO_Area_square_ang 499.12

PM7_COSMO_Volue_cubic_ang 577.9

PM7_Electron_Affinity_ev 1.097

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 7.919

PM7_Global_Hardness_ev 3.9595

PM7_Global_Softness_ev 0.2525571410531633

PM7_Chemical_Potential_ev -5.0565

PM7_Electronigativity_ev 5.0565

PM7_Back_Donation_Energy_ev -0.989875

PM7_Electrophilicity_ev 3.228714768278823

OPENEYE_Name 4-[(4-chlorophenyl)carbamoyl-(2-morpholinoethyl)amino]-3-methyl-~{N}-(2-pyridyl)benzamide

SMILES c1ccnc(c1)NC(=O)c2ccc(c(c2)C)N(C(=O)Nc3ccc(cc3)Cl)CCN4CCOCC4

Canonical_SMILES Clc1ccc(cc1)NC(=O)N(c1ccc(cc1C)C(=O)Nc1ccccn1)CCN1CCOCC1

InChI 1/C26H28ClN5O3/c1-19-18-20(25(33)30-24-4-2-3-11-28-24)5-10-23(19)32(13-12-31-14-16-35-17-15-31)26(34)29-22-8-6-21(27)7-9-22/h2-11,18H,12-17H2,1H3,(H,29,34)(H,28,30,33)/f/h29-30H

InChI_3D 1S/C26H28ClN5O3/c1-19-18-20(25(33)30-24-4-2-3-11-28-24)5-10-23(19)32(13-12-31-14-16-35-17-15-31)26(34)29-22-8-6-21(27)7-9-22/h2-11,18H,12-17H2,1H3,(H,29,34)(H,28,30,33)

AuxInfo 1/1/N:24,1,2,9,3,7,8,5,6,4,11,25,26,20,21,22,23,10,13,12,16,14,15,17,18,19,35,27,29,30,28,31,32,33,34/E:(6,7)(8,9)(14,15)(16,17)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;s1;;s2;s3d10;s10;s5d6;s4d13;s7d8;d9;s12;;;;s20;s21;s13;;s25;d11s17;s20s21s25;s14s19;s17s18;s15s19s26;d18;d19;s22s23;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;s30;/rC:;-.8675,.4975,0;4.3302,1.49,0;5.2022,1.99,0;9.3199,2.3579,0;10.1918,3.8579,0;10.189,1.8528,0;11.0609,3.3528,0;.8675,.4975,0;3.4671,2.9951,0;-.8675,1.5027,0;3.467,1.995,0;4.3391,3.4951,0;9.3258,3.358,0;5.2111,2.9951,0;11.0638,2.3476,0;.8675,1.5027,0;2.5995,1.4976,0;7.5937,3.3631,0;5.872,7.3657,0;7.607,7.3605,0;5.875,8.3709,0;7.61,8.3657,0;4.3391,4.4951,0;6.7351,5.8656,0;6.7321,4.8656,0;0,2.0104,0;6.738,6.8656,0;8.4612,3.8605,0;1.735,2.0001,0;6.7292,3.8656,0;2.5966,.4976,0;7.5908,2.3631,0;6.744,8.876,0;11.9284,1.8451,0;0,-.5,0;-1.3001,.2469,0;4.328,.99,0;5.6337,1.7374,0;8.8858,2.1098,0;10.1926,4.3579,0;10.186,1.3528,0;11.4939,3.6028,0;1.3001,.2469,0;3.0345,3.2457,0;-1.3012,1.7514,0;5.7005,6.896,0;5.3798,7.4535,0;8.0997,7.4454,0;7.7757,6.8899,0;5.3825,8.2845,0;5.7035,8.8405,0;7.7842,8.8344,0;8.1019,8.2765,0;4.8391,4.4951,0;3.8391,4.4951,0;4.3391,4.9951,0;6.2351,5.8671,0;7.2351,5.8641,0;7.2321,4.8641,0;6.2321,4.8671,0;8.4627,4.3605,0;1.7365,2.5001,0;

Duplicates CHEMBL5194123_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194123_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194123_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194123_p0.sdf

Formula	C₂₆H₂₈ClN₅O₃
MW	493.99
InChIKey	RXLBKELAFYEFJQ-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.7503
PSA	86.8
MR	141.867
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.00409
PM7_Total_Energy_ev	-5654.94885
PM7_Electronic_Energy_ev	-50832.66825
PM7_Dipole_Debye	4.46645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-1.097
PM7_COSMO_Area_square_ang	499.12
PM7_COSMO_Volue_cubic_ang	577.9
PM7_Electron_Affinity_ev	1.097
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	7.919
PM7_Global_Hardness_ev	3.9595
PM7_Global_Softness_ev	0.2525571410531633
PM7_Chemical_Potential_ev	-5.0565
PM7_Electronigativity_ev	5.0565
PM7_Back_Donation_Energy_ev	-0.989875
PM7_Electrophilicity_ev	3.228714768278823
OPENEYE_Name	4-[(4-chlorophenyl)carbamoyl-(2-morpholinoethyl)amino]-3-methyl-~{N}-(2-pyridyl)benzamide
SMILES	c1ccnc(c1)NC(=O)c2ccc(c(c2)C)N(C(=O)Nc3ccc(cc3)Cl)CCN4CCOCC4
Canonical_SMILES	Clc1ccc(cc1)NC(=O)N(c1ccc(cc1C)C(=O)Nc1ccccn1)CCN1CCOCC1
InChI	1/C26H28ClN5O3/c1-19-18-20(25(33)30-24-4-2-3-11-28-24)5-10-23(19)32(13-12-31-14-16-35-17-15-31)26(34)29-22-8-6-21(27)7-9-22/h2-11,18H,12-17H2,1H3,(H,29,34)(H,28,30,33)/f/h29-30H
InChI_3D	1S/C26H28ClN5O3/c1-19-18-20(25(33)30-24-4-2-3-11-28-24)5-10-23(19)32(13-12-31-14-16-35-17-15-31)26(34)29-22-8-6-21(27)7-9-22/h2-11,18H,12-17H2,1H3,(H,29,34)(H,28,30,33)
AuxInfo	1/1/N:24,1,2,9,3,7,8,5,6,4,11,25,26,20,21,22,23,10,13,12,16,14,15,17,18,19,35,27,29,30,28,31,32,33,34/E:(6,7)(8,9)(14,15)(16,17)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;s1;;s2;s3d10;s10;s5d6;s4d13;s7d8;d9;s12;;;;s20;s21;s13;;s25;d11s17;s20s21s25;s14s19;s17s18;s15s19s26;d18;d19;s22s23;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;s30;/rC:;-.8675,.4975,0;4.3302,1.49,0;5.2022,1.99,0;9.3199,2.3579,0;10.1918,3.8579,0;10.189,1.8528,0;11.0609,3.3528,0;.8675,.4975,0;3.4671,2.9951,0;-.8675,1.5027,0;3.467,1.995,0;4.3391,3.4951,0;9.3258,3.358,0;5.2111,2.9951,0;11.0638,2.3476,0;.8675,1.5027,0;2.5995,1.4976,0;7.5937,3.3631,0;5.872,7.3657,0;7.607,7.3605,0;5.875,8.3709,0;7.61,8.3657,0;4.3391,4.4951,0;6.7351,5.8656,0;6.7321,4.8656,0;0,2.0104,0;6.738,6.8656,0;8.4612,3.8605,0;1.735,2.0001,0;6.7292,3.8656,0;2.5966,.4976,0;7.5908,2.3631,0;6.744,8.876,0;11.9284,1.8451,0;0,-.5,0;-1.3001,.2469,0;4.328,.99,0;5.6337,1.7374,0;8.8858,2.1098,0;10.1926,4.3579,0;10.186,1.3528,0;11.4939,3.6028,0;1.3001,.2469,0;3.0345,3.2457,0;-1.3012,1.7514,0;5.7005,6.896,0;5.3798,7.4535,0;8.0997,7.4454,0;7.7757,6.8899,0;5.3825,8.2845,0;5.7035,8.8405,0;7.7842,8.8344,0;8.1019,8.2765,0;4.8391,4.4951,0;3.8391,4.4951,0;4.3391,4.9951,0;6.2351,5.8671,0;7.2351,5.8641,0;7.2321,4.8641,0;6.2321,4.8671,0;8.4627,4.3605,0;1.7365,2.5001,0;
Duplicates	CHEMBL5194123_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194123_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194123_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194123_p0.sdf