CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194870 (2537516)

Formula C₂₃H₂₇ClN₄O₃

MW 442.94

InChIKey USCOGLDCUXHISP-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 4.4153

PSA 86.94

MR 123.234

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.94082

PM7_Total_Energy_ev -5087.12989

PM7_Electronic_Energy_ev -44519.15137

PM7_Dipole_Debye 5.87132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.261

PM7_LUMO_Energy_ev -0.367

PM7_COSMO_Area_square_ang 457.32

PM7_COSMO_Volue_cubic_ang 530.72

PM7_Electron_Affinity_ev 0.367

PM7_Ionization_Energy_ev 8.261

PM7_Energy_Gap_ev 7.894

PM7_Global_Hardness_ev 3.947

PM7_Global_Softness_ev 0.25335697998479856

PM7_Chemical_Potential_ev -4.314

PM7_Electronigativity_ev 4.314

PM7_Back_Donation_Energy_ev -0.98675

PM7_Electrophilicity_ev 2.3575621991385862

OPENEYE_Name 2-[[2-(4-chlorophenyl)-3-[2-(dipropylamino)-2-oxo-ethyl]imidazo[1,2-a]pyridin-8-yl]amino]acetic acid

SMILES c1cc(ccc1c2c(n3c(n2)c(ccc3)NCC(=O)O)CC(=O)N(CCC)CCC)Cl

Canonical_SMILES CCCN(C(=O)Cc1c(nc2n1cccc2NCC(=O)O)c1ccc(cc1)Cl)CCC

InChI 1/C23H27ClN4O3/c1-3-11-27(12-4-2)20(29)14-19-22(16-7-9-17(24)10-8-16)26-23-18(25-15-21(30)31)6-5-13-28(19)23/h5-10,13,25H,3-4,11-12,14-15H2,1-2H3,(H,30,31)/f/h30H

InChI_3D 1S/C23H27ClN4O3/c1-3-11-27(12-4-2)20(29)14-19-22(16-7-9-17(24)10-8-16)26-23-18(25-15-21(30)31)6-5-13-28(19)23/h5-10,13,25H,3-4,11-12,14-15H2,1-2H3,(H,30,31)

AuxInfo 1/1/N:16,17,20,21,10,11,1,2,3,4,22,23,12,18,19,5,6,13,8,14,15,7,9,31,26,24,27,25,28,29,30/E:(1,2)(3,4)(7,8)(9,10)(11,12)(30,31)/F:16,17,20,21,10,11,1,2,3,4,22,23,12,18,19,5,6,13,8,14,15,7,9,31,26,24,27,25,28,30,29/E:(1,2)(3,4)(7,8)(9,10)(11,12)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;s10;d10;s9d11;;;;;s8s14;s15;s16;s17;s20;s21;s7d9;s8s9s12;s13s19;s14s22s23;d14;d15;s15;s6;s1;s2;s3;s4;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s30;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;3.3119,2.2131,0;2.5989,-3.5047,0;-.2917,2.3326,0;3.5699,5.8094,0;3.0029,1.262,0;1.7332,-3.0042,0;.6865,2.5405,0;3.2609,4.8584,0;1.6646,2.7484,0;2.9518,3.9073,0;2.6938,-1.3184,0;1.736,0,0;.8674,-2.5037,0;2.6428,2.9563,0;4.2901,2.421,0;2.5984,-4.5047,0;3.4652,-3.0052,0;7.2962,-.5034,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;-.1877,1.8435,0;-.3956,2.8217,0;-.7807,2.2287,0;4.0455,5.6549,0;3.0944,5.9639,0;3.7245,6.2849,0;2.5273,1.4166,0;3.4784,1.1075,0;1.4829,-3.4371,0;1.9834,-2.5713,0;.5825,3.0296,0;.7904,2.0514,0;2.7854,5.0129,0;3.7364,4.7038,0;1.5607,3.2375,0;1.7686,2.2593,0;2.4763,4.0618,0;3.4274,3.7528,0;.4343,-2.7535,0;3.8981,-3.2554,0;

Duplicates CHEMBL5194870

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194870.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194870.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194870.sdf

Formula	C₂₃H₂₇ClN₄O₃
MW	442.94
InChIKey	USCOGLDCUXHISP-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	4.4153
PSA	86.94
MR	123.234
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.94082
PM7_Total_Energy_ev	-5087.12989
PM7_Electronic_Energy_ev	-44519.15137
PM7_Dipole_Debye	5.87132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.261
PM7_LUMO_Energy_ev	-0.367
PM7_COSMO_Area_square_ang	457.32
PM7_COSMO_Volue_cubic_ang	530.72
PM7_Electron_Affinity_ev	0.367
PM7_Ionization_Energy_ev	8.261
PM7_Energy_Gap_ev	7.894
PM7_Global_Hardness_ev	3.947
PM7_Global_Softness_ev	0.25335697998479856
PM7_Chemical_Potential_ev	-4.314
PM7_Electronigativity_ev	4.314
PM7_Back_Donation_Energy_ev	-0.98675
PM7_Electrophilicity_ev	2.3575621991385862
OPENEYE_Name	2-[[2-(4-chlorophenyl)-3-[2-(dipropylamino)-2-oxo-ethyl]imidazo[1,2-a]pyridin-8-yl]amino]acetic acid
SMILES	c1cc(ccc1c2c(n3c(n2)c(ccc3)NCC(=O)O)CC(=O)N(CCC)CCC)Cl
Canonical_SMILES	CCCN(C(=O)Cc1c(nc2n1cccc2NCC(=O)O)c1ccc(cc1)Cl)CCC
InChI	1/C23H27ClN4O3/c1-3-11-27(12-4-2)20(29)14-19-22(16-7-9-17(24)10-8-16)26-23-18(25-15-21(30)31)6-5-13-28(19)23/h5-10,13,25H,3-4,11-12,14-15H2,1-2H3,(H,30,31)/f/h30H
InChI_3D	1S/C23H27ClN4O3/c1-3-11-27(12-4-2)20(29)14-19-22(16-7-9-17(24)10-8-16)26-23-18(25-15-21(30)31)6-5-13-28(19)23/h5-10,13,25H,3-4,11-12,14-15H2,1-2H3,(H,30,31)
AuxInfo	1/1/N:16,17,20,21,10,11,1,2,3,4,22,23,12,18,19,5,6,13,8,14,15,7,9,31,26,24,27,25,28,29,30/E:(1,2)(3,4)(7,8)(9,10)(11,12)(30,31)/F:16,17,20,21,10,11,1,2,3,4,22,23,12,18,19,5,6,13,8,14,15,7,9,31,26,24,27,25,28,30,29/E:(1,2)(3,4)(7,8)(9,10)(11,12)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;s10;d10;s9d11;;;;;s8s14;s15;s16;s17;s20;s21;s7d9;s8s9s12;s13s19;s14s22s23;d14;d15;s15;s6;s1;s2;s3;s4;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s30;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;3.3119,2.2131,0;2.5989,-3.5047,0;-.2917,2.3326,0;3.5699,5.8094,0;3.0029,1.262,0;1.7332,-3.0042,0;.6865,2.5405,0;3.2609,4.8584,0;1.6646,2.7484,0;2.9518,3.9073,0;2.6938,-1.3184,0;1.736,0,0;.8674,-2.5037,0;2.6428,2.9563,0;4.2901,2.421,0;2.5984,-4.5047,0;3.4652,-3.0052,0;7.2962,-.5034,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;-.1877,1.8435,0;-.3956,2.8217,0;-.7807,2.2287,0;4.0455,5.6549,0;3.0944,5.9639,0;3.7245,6.2849,0;2.5273,1.4166,0;3.4784,1.1075,0;1.4829,-3.4371,0;1.9834,-2.5713,0;.5825,3.0296,0;.7904,2.0514,0;2.7854,5.0129,0;3.7364,4.7038,0;1.5607,3.2375,0;1.7686,2.2593,0;2.4763,4.0618,0;3.4274,3.7528,0;.4343,-2.7535,0;3.8981,-3.2554,0;
Duplicates	CHEMBL5194870
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194870.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194870.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194870.sdf