CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194717_p7 (2537351)

Formula C₂₅H₂₈ClN₆O₃

MW 495.99

InChIKey YRILTBPXABLZND-XDWPQPAJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 4.3595

PSA 100.89

MR 140.625

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.35602

PM7_Total_Energy_ev -5711.91359

PM7_Electronic_Energy_ev -52451.03239

PM7_Dipole_Debye 15.26047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.468

PM7_LUMO_Energy_ev -3.636

PM7_COSMO_Area_square_ang 483.82

PM7_COSMO_Volue_cubic_ang 576.75

PM7_Electron_Affinity_ev 3.636

PM7_Ionization_Energy_ev 11.468

PM7_Energy_Gap_ev 7.832

PM7_Global_Hardness_ev 3.916

PM7_Global_Softness_ev 0.2553626149131767

PM7_Chemical_Potential_ev -7.552

PM7_Electronigativity_ev 7.552

PM7_Back_Donation_Energy_ev -0.979

PM7_Electrophilicity_ev 7.282010214504597

OPENEYE_Name 4-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ium-4-ylethyl)amino]-3-methyl-~{N}-pyrazin-2-yl-benzamide

SMILES c1cc(c(cc1C(=O)Nc2cnccn2)C)N(C(=O)Nc3ccc(cc3)Cl)CC[NH+]4CCOCC4

Canonical_SMILES Clc1ccc(cc1)NC(=O)N(c1ccc(cc1C)C(=O)Nc1cnccn1)CC[NH+]1CCOCC1

InChI 1/C25H27ClN6O3/c1-18-16-19(24(33)30-23-17-27-8-9-28-23)2-7-22(18)32(11-10-31-12-14-35-15-13-31)25(34)29-21-5-3-20(26)4-6-21/h2-9,16-17H,10-15H2,1H3,(H,29,34)(H,28,30,33)/p+1/fC25H28ClN6O3/h29-31H/q+1

InChI_3D 1S/C25H27ClN6O3/c1-18-16-19(24(33)30-23-17-27-8-9-28-23)2-7-22(18)32(11-10-31-12-14-35-15-13-31)25(34)29-21-5-3-20(26)4-6-21/h2-9,16-17H,10-15H2,1H3,(H,29,34)(H,28,30,33)/p+1

AuxInfo 1/1/N:23,1,5,6,3,4,2,8,9,24,25,19,20,21,22,7,10,12,11,15,13,14,16,17,18,35,26,27,29,30,28,31,32,33,34/E:(3,4)(5,6)(12,13)(14,15)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d8;;s1d7;s7;s3d4;s2d12;s5d6;s10;s11;;;;s19;s20;s12;;s24;s8d10;s9d16;s19s20s24;s13s18;s16s17;s14s18s25;d17;d18;s21s22;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;s28;/rC:4.3358,2.4951,0;5.2077,2.9951,0;9.3255,3.3633,0;10.1973,4.8634,0;10.1945,2.8582,0;11.0664,4.3583,0;3.4726,4.0001,0;;0,1.0051,0;1.7348,0,0;3.4726,3.0001,0;4.3446,4.5002,0;9.3313,4.3634,0;5.2166,4.0003,0;11.0694,3.3531,0;1.7348,1.0051,0;2.6052,2.5026,0;7.5992,4.3684,0;6.4025,9.5602,0;7.7295,8.4424,0;7.0501,10.329,0;8.3771,9.2112,0;4.3445,5.5002,0;6.7404,6.8709,0;6.7375,5.8709,0;.8674,-.4976,0;.8674,1.5126,0;6.7455,8.6209,0;8.4667,4.8659,0;2.6023,1.5026,0;6.7346,4.8709,0;1.7406,3.0051,0;7.5963,3.3684,0;8.0407,10.1584,0;11.934,2.8506,0;4.3336,1.9951,0;5.6393,2.7426,0;8.8914,3.1152,0;10.198,5.3634,0;10.1916,2.3582,0;11.4994,4.6083,0;3.04,4.2507,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;5.9695,9.3102,0;6.0815,9.9436,0;8.1618,8.1912,0;7.5567,7.9733,0;6.6171,10.579,0;7.2202,10.7992,0;8.8115,9.4587,0;8.697,8.827,0;4.8445,5.5002,0;3.8445,5.5002,0;4.3445,6.0002,0;6.2404,6.8723,0;7.2404,6.8694,0;7.2375,5.8694,0;6.2375,5.8723,0;8.4681,5.3659,0;3.0346,1.2513,0;6.253,8.5345,0;

Duplicates CHEMBL5194717_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194717_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194717_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194717_p7.sdf

Formula	C₂₅H₂₈ClN₆O₃
MW	495.99
InChIKey	YRILTBPXABLZND-XDWPQPAJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	4.3595
PSA	100.89
MR	140.625
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.35602
PM7_Total_Energy_ev	-5711.91359
PM7_Electronic_Energy_ev	-52451.03239
PM7_Dipole_Debye	15.26047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.468
PM7_LUMO_Energy_ev	-3.636
PM7_COSMO_Area_square_ang	483.82
PM7_COSMO_Volue_cubic_ang	576.75
PM7_Electron_Affinity_ev	3.636
PM7_Ionization_Energy_ev	11.468
PM7_Energy_Gap_ev	7.832
PM7_Global_Hardness_ev	3.916
PM7_Global_Softness_ev	0.2553626149131767
PM7_Chemical_Potential_ev	-7.552
PM7_Electronigativity_ev	7.552
PM7_Back_Donation_Energy_ev	-0.979
PM7_Electrophilicity_ev	7.282010214504597
OPENEYE_Name	4-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ium-4-ylethyl)amino]-3-methyl-~{N}-pyrazin-2-yl-benzamide
SMILES	c1cc(c(cc1C(=O)Nc2cnccn2)C)N(C(=O)Nc3ccc(cc3)Cl)CC[NH+]4CCOCC4
Canonical_SMILES	Clc1ccc(cc1)NC(=O)N(c1ccc(cc1C)C(=O)Nc1cnccn1)CC[NH+]1CCOCC1
InChI	1/C25H27ClN6O3/c1-18-16-19(24(33)30-23-17-27-8-9-28-23)2-7-22(18)32(11-10-31-12-14-35-15-13-31)25(34)29-21-5-3-20(26)4-6-21/h2-9,16-17H,10-15H2,1H3,(H,29,34)(H,28,30,33)/p+1/fC25H28ClN6O3/h29-31H/q+1
InChI_3D	1S/C25H27ClN6O3/c1-18-16-19(24(33)30-23-17-27-8-9-28-23)2-7-22(18)32(11-10-31-12-14-35-15-13-31)25(34)29-21-5-3-20(26)4-6-21/h2-9,16-17H,10-15H2,1H3,(H,29,34)(H,28,30,33)/p+1
AuxInfo	1/1/N:23,1,5,6,3,4,2,8,9,24,25,19,20,21,22,7,10,12,11,15,13,14,16,17,18,35,26,27,29,30,28,31,32,33,34/E:(3,4)(5,6)(12,13)(14,15)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d8;;s1d7;s7;s3d4;s2d12;s5d6;s10;s11;;;;s19;s20;s12;;s24;s8d10;s9d16;s19s20s24;s13s18;s16s17;s14s18s25;d17;d18;s21s22;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;s28;/rC:4.3358,2.4951,0;5.2077,2.9951,0;9.3255,3.3633,0;10.1973,4.8634,0;10.1945,2.8582,0;11.0664,4.3583,0;3.4726,4.0001,0;;0,1.0051,0;1.7348,0,0;3.4726,3.0001,0;4.3446,4.5002,0;9.3313,4.3634,0;5.2166,4.0003,0;11.0694,3.3531,0;1.7348,1.0051,0;2.6052,2.5026,0;7.5992,4.3684,0;6.4025,9.5602,0;7.7295,8.4424,0;7.0501,10.329,0;8.3771,9.2112,0;4.3445,5.5002,0;6.7404,6.8709,0;6.7375,5.8709,0;.8674,-.4976,0;.8674,1.5126,0;6.7455,8.6209,0;8.4667,4.8659,0;2.6023,1.5026,0;6.7346,4.8709,0;1.7406,3.0051,0;7.5963,3.3684,0;8.0407,10.1584,0;11.934,2.8506,0;4.3336,1.9951,0;5.6393,2.7426,0;8.8914,3.1152,0;10.198,5.3634,0;10.1916,2.3582,0;11.4994,4.6083,0;3.04,4.2507,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;5.9695,9.3102,0;6.0815,9.9436,0;8.1618,8.1912,0;7.5567,7.9733,0;6.6171,10.579,0;7.2202,10.7992,0;8.8115,9.4587,0;8.697,8.827,0;4.8445,5.5002,0;3.8445,5.5002,0;4.3445,6.0002,0;6.2404,6.8723,0;7.2404,6.8694,0;7.2375,5.8694,0;6.2375,5.8723,0;8.4681,5.3659,0;3.0346,1.2513,0;6.253,8.5345,0;
Duplicates	CHEMBL5194717_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194717_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194717_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194717_p7.sdf