CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198234 (2541157)

Formula C₁₉H₂₅ClN₆O₄

MW 436.9

InChIKey AFBHFYNKGPHTHJ-ZFCLZRCMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.27

logP 2.1635

PSA 150.28

MR 110.961

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.7218

PM7_Total_Energy_ev -5237.01434

PM7_Electronic_Energy_ev -44832.97167

PM7_Dipole_Debye 6.76647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.5

PM7_LUMO_Energy_ev -1.359

PM7_COSMO_Area_square_ang 429.31

PM7_COSMO_Volue_cubic_ang 511.7

PM7_Electron_Affinity_ev 1.359

PM7_Ionization_Energy_ev 9.5

PM7_Energy_Gap_ev 8.141

PM7_Global_Hardness_ev 4.0705

PM7_Global_Softness_ev 0.24567006510256725

PM7_Chemical_Potential_ev -5.4295

PM7_Electronigativity_ev 5.4295

PM7_Back_Donation_Energy_ev -1.017625

PM7_Electrophilicity_ev 3.621111687753347

OPENEYE_Name ~{N}-[(1~{S})-1-[[(3-amino-3-oxo-propyl)-(2-chloroacetyl)amino]carbamoyl]-3-methyl-butyl]-1~{H}-pyrrolo[3,2-c]pyridine-2-carboxamide

SMILES c1cncc2c1[nH]c(c2)C(=O)NC(C(=O)NN(C(=O)CCl)CCC(=O)N)CC(C)C

Canonical_SMILES ClCC(=O)N(NC(=O)[C@@H](NC(=O)c1cc2c([nH]1)ccnc2)CC(C)C)CCC(=O)N

InChI 1/C19H25ClN6O4/c1-11(2)7-14(19(30)25-26(17(28)9-20)6-4-16(21)27)24-18(29)15-8-12-10-22-5-3-13(12)23-15/h3,5,8,10-11,14,23H,4,6-7,9H2,1-2H3,(H2,21,27)(H,24,29)(H,25,30)/f/h24-25H,21H2

InChI_3D 1S/C19H25ClN6O4/c1-11(2)7-14(19(30)25-26(17(28)9-20)6-4-16(21)27)24-18(29)15-8-12-10-22-5-3-13(12)23-15/h3,5,8,10-11,14,23H,4,6-7,9H2,1-2H3,(H2,21,27)(H,24,29)(H,25,30)/t14-/m0/s1

AuxInfo 1/1/N:12,13,1,14,3,17,16,2,15,4,19,5,6,18,7,9,10,8,11,30,22,20,21,23,24,25,27,28,26,29/E:(1,2)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCNNNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s2s4;s1d5;d2;s7;;;;;;s9;s10;;s14;s11s16;s12s13s16;s3d4;s6s7;s9;s8s18;s11;s10s17s24;d8;d9;d10;d11;s15;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s22;s22;s23;s24;/rC:.868,.5079,0;2.6938,-1.3184,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;4.2858,-.5035,0;4.0536,2.6304,0;7.5177,1.6306,0;5.7858,-.3695,0;6.786,-3.3694,0;5.786,-4.3695,0;4.9196,2.1305,0;7.5177,2.6306,0;5.7859,-2.3695,0;5.7857,1.6305,0;5.7859,-1.3695,0;5.786,-3.3695,0;0,-1.0058,0;2.6938,.311,0;4.0535,3.6304,0;4.7859,-1.3695,0;6.6518,.1306,0;6.6517,1.1306,0;4.7857,.3625,0;3.1876,2.1304,0;8.3838,1.1307,0;4.9197,.1305,0;7.5176,3.6306,0;.868,1.0079,0;2.8483,-1.7939,0;-.4337,.2487,0;.8677,-2.0037,0;6.786,-3.8694,0;6.7859,-2.8694,0;7.286,-3.3694,0;6.286,-4.3695,0;5.286,-4.3695,0;5.7861,-4.8695,0;4.6696,1.6974,0;5.1696,2.5635,0;7.0177,2.6306,0;8.0177,2.6306,0;6.2859,-2.3695,0;5.2859,-2.3695,0;5.5357,1.1975,0;6.0357,2.0635,0;6.2859,-1.3695,0;5.286,-3.3695,0;2.8483,.7865,0;4.4865,3.8804,0;3.6205,3.8804,0;4.5359,-1.8026,0;7.0848,-.1194,0;

Duplicates CHEMBL5198234

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198234.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198234.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198234.sdf

Formula	C₁₉H₂₅ClN₆O₄
MW	436.9
InChIKey	AFBHFYNKGPHTHJ-ZFCLZRCMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.27
logP	2.1635
PSA	150.28
MR	110.961
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.7218
PM7_Total_Energy_ev	-5237.01434
PM7_Electronic_Energy_ev	-44832.97167
PM7_Dipole_Debye	6.76647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.5
PM7_LUMO_Energy_ev	-1.359
PM7_COSMO_Area_square_ang	429.31
PM7_COSMO_Volue_cubic_ang	511.7
PM7_Electron_Affinity_ev	1.359
PM7_Ionization_Energy_ev	9.5
PM7_Energy_Gap_ev	8.141
PM7_Global_Hardness_ev	4.0705
PM7_Global_Softness_ev	0.24567006510256725
PM7_Chemical_Potential_ev	-5.4295
PM7_Electronigativity_ev	5.4295
PM7_Back_Donation_Energy_ev	-1.017625
PM7_Electrophilicity_ev	3.621111687753347
OPENEYE_Name	~{N}-[(1~{S})-1-[[(3-amino-3-oxo-propyl)-(2-chloroacetyl)amino]carbamoyl]-3-methyl-butyl]-1~{H}-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILES	c1cncc2c1[nH]c(c2)C(=O)NC(C(=O)NN(C(=O)CCl)CCC(=O)N)CC(C)C
Canonical_SMILES	ClCC(=O)N(NC(=O)[C@@H](NC(=O)c1cc2c([nH]1)ccnc2)CC(C)C)CCC(=O)N
InChI	1/C19H25ClN6O4/c1-11(2)7-14(19(30)25-26(17(28)9-20)6-4-16(21)27)24-18(29)15-8-12-10-22-5-3-13(12)23-15/h3,5,8,10-11,14,23H,4,6-7,9H2,1-2H3,(H2,21,27)(H,24,29)(H,25,30)/f/h24-25H,21H2
InChI_3D	1S/C19H25ClN6O4/c1-11(2)7-14(19(30)25-26(17(28)9-20)6-4-16(21)27)24-18(29)15-8-12-10-22-5-3-13(12)23-15/h3,5,8,10-11,14,23H,4,6-7,9H2,1-2H3,(H2,21,27)(H,24,29)(H,25,30)/t14-/m0/s1
AuxInfo	1/1/N:12,13,1,14,3,17,16,2,15,4,19,5,6,18,7,9,10,8,11,30,22,20,21,23,24,25,27,28,26,29/E:(1,2)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCNNNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s2s4;s1d5;d2;s7;;;;;;s9;s10;;s14;s11s16;s12s13s16;s3d4;s6s7;s9;s8s18;s11;s10s17s24;d8;d9;d10;d11;s15;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s22;s22;s23;s24;/rC:.868,.5079,0;2.6938,-1.3184,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;4.2858,-.5035,0;4.0536,2.6304,0;7.5177,1.6306,0;5.7858,-.3695,0;6.786,-3.3694,0;5.786,-4.3695,0;4.9196,2.1305,0;7.5177,2.6306,0;5.7859,-2.3695,0;5.7857,1.6305,0;5.7859,-1.3695,0;5.786,-3.3695,0;0,-1.0058,0;2.6938,.311,0;4.0535,3.6304,0;4.7859,-1.3695,0;6.6518,.1306,0;6.6517,1.1306,0;4.7857,.3625,0;3.1876,2.1304,0;8.3838,1.1307,0;4.9197,.1305,0;7.5176,3.6306,0;.868,1.0079,0;2.8483,-1.7939,0;-.4337,.2487,0;.8677,-2.0037,0;6.786,-3.8694,0;6.7859,-2.8694,0;7.286,-3.3694,0;6.286,-4.3695,0;5.286,-4.3695,0;5.7861,-4.8695,0;4.6696,1.6974,0;5.1696,2.5635,0;7.0177,2.6306,0;8.0177,2.6306,0;6.2859,-2.3695,0;5.2859,-2.3695,0;5.5357,1.1975,0;6.0357,2.0635,0;6.2859,-1.3695,0;5.286,-3.3695,0;2.8483,.7865,0;4.4865,3.8804,0;3.6205,3.8804,0;4.5359,-1.8026,0;7.0848,-.1194,0;
Duplicates	CHEMBL5198234
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198234.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198234.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198234.sdf