CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195103 (2537777)

Formula C₂₈H₂₂ClN₅O₅

MW 543.97

InChIKey JUPFKFRPOZNRCS-UCDOAVAPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

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 1

XLogP3 0

XLogP 2.63

logP 4.9721

PSA 152.39

MR 147.885

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.21526

PM7_Total_Energy_ev -6410.73986

PM7_Electronic_Energy_ev -56864.98189

PM7_Dipole_Debye 9.64526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.98

PM7_LUMO_Energy_ev -1.259

PM7_COSMO_Area_square_ang 528.82

PM7_COSMO_Volue_cubic_ang 613.19

PM7_Electron_Affinity_ev 1.259

PM7_Ionization_Energy_ev 8.98

PM7_Energy_Gap_ev 7.721

PM7_Global_Hardness_ev 3.8605

PM7_Global_Softness_ev 0.25903380391141045

PM7_Chemical_Potential_ev -5.1195

PM7_Electronigativity_ev 5.1195

PM7_Back_Donation_Energy_ev -0.965125

PM7_Electrophilicity_ev 3.394544780468851

OPENEYE_Name 3-[(4-acetamido-3-chloro-benzoyl)amino]-4-[[4-(2-oxo-1-pyridyl)benzoyl]amino]benzamide

SMILES c1cc(ccc1C(=O)Nc2ccc(cc2NC(=O)c3ccc(c(c3)Cl)NC(=O)C)C(=O)N)n4ccccc4=O

Canonical_SMILES CC(=O)Nc1ccc(cc1Cl)C(=O)Nc1cc(ccc1NC(=O)c1ccc(cc1)n1ccccc1=O)C(=O)N

InChI 1/C28H22ClN5O5/c1-16(35)31-22-11-8-19(14-21(22)29)28(39)33-24-15-18(26(30)37)7-12-23(24)32-27(38)17-5-9-20(10-6-17)34-13-3-2-4-25(34)36/h2-15H,1H3,(H2,30,37)(H,31,35)(H,32,38)(H,33,39)/f/h31-33H,30H2

InChI_3D 1S/C28H22ClN5O5/c1-16(35)31-22-11-8-19(14-21(22)29)28(39)33-24-15-18(26(30)37)7-12-23(24)32-27(38)17-5-9-20(10-6-17)34-13-3-2-4-25(34)36/h2-15H,1H3,(H2,30,37)(H,31,35)(H,32,38)(H,33,39)

AuxInfo 1/1/N:28,19,21,20,1,2,3,4,5,6,8,7,22,10,9,27,11,12,13,14,18,16,15,17,23,25,24,26,39,30,33,31,32,29,38,34,36,35,37/E:(5,6)(9,10)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;d4;;;s1d2;s3d9;s4d10;s5d6;s7;s8;s9d15;s10d16;;d19;s19;d21;s20;s11;s12;s13;;s27;s14s22s23;s25;s15s24;s17s26;s16s27;d23;d24;d25;d26;d27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s21;s22;s28;s28;s28;s30;s30;s31;s32;s33;/rC:.8675,4.5233,0;-.8675,4.5233,0;-.006,9.0209,0;5.2028,8.0298,0;.8675,3.5181,0;-.8675,3.5181,0;-.006,8.0208,0;6.0725,7.5361,0;1.7291,9.0259,0;4.342,6.5233,0;0,5.0208,0;.8571,9.5259,0;4.3375,7.5285,0;0,3.0104,0;.866,7.5208,0;6.0769,6.5309,0;1.738,8.0208,0;5.2117,6.0194,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,6.0208,0;.8527,10.5259,0;3.47,8.0259,0;6.954,5.0373,0;7.8236,4.5437,0;0,2.0104,0;-.0155,11.0221,0;.866,6.5208,0;2.6055,7.5234,0;6.9466,6.0373,0;-1.735,2.0001,0;-.866,6.5208,0;1.7165,11.0297,0;3.4671,9.0259,0;6.0916,4.531,0;5.2161,5.0194,0;1.3002,4.7739,0;-1.3001,4.7739,0;-.4398,9.2696,0;5.2006,8.5298,0;1.3012,3.2694,0;-1.3012,3.2694,0;-.4386,7.7702,0;6.5041,7.7886,0;2.1606,9.2785,0;3.9093,6.2727,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;7.5768,4.1089,0;8.0705,4.9785,0;8.2585,4.2969,0;-.4474,10.7702,0;-.0177,11.5221,0;1.299,6.2708,0;2.607,7.0234,0;7.3778,6.2905,0;

Duplicates CHEMBL5195103

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195103.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195103.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195103.sdf

Formula	C₂₈H₂₂ClN₅O₅
MW	543.97
InChIKey	JUPFKFRPOZNRCS-UCDOAVAPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
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	1
XLogP3	0
XLogP	2.63
logP	4.9721
PSA	152.39
MR	147.885
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.21526
PM7_Total_Energy_ev	-6410.73986
PM7_Electronic_Energy_ev	-56864.98189
PM7_Dipole_Debye	9.64526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.98
PM7_LUMO_Energy_ev	-1.259
PM7_COSMO_Area_square_ang	528.82
PM7_COSMO_Volue_cubic_ang	613.19
PM7_Electron_Affinity_ev	1.259
PM7_Ionization_Energy_ev	8.98
PM7_Energy_Gap_ev	7.721
PM7_Global_Hardness_ev	3.8605
PM7_Global_Softness_ev	0.25903380391141045
PM7_Chemical_Potential_ev	-5.1195
PM7_Electronigativity_ev	5.1195
PM7_Back_Donation_Energy_ev	-0.965125
PM7_Electrophilicity_ev	3.394544780468851
OPENEYE_Name	3-[(4-acetamido-3-chloro-benzoyl)amino]-4-[[4-(2-oxo-1-pyridyl)benzoyl]amino]benzamide
SMILES	c1cc(ccc1C(=O)Nc2ccc(cc2NC(=O)c3ccc(c(c3)Cl)NC(=O)C)C(=O)N)n4ccccc4=O
Canonical_SMILES	CC(=O)Nc1ccc(cc1Cl)C(=O)Nc1cc(ccc1NC(=O)c1ccc(cc1)n1ccccc1=O)C(=O)N
InChI	1/C28H22ClN5O5/c1-16(35)31-22-11-8-19(14-21(22)29)28(39)33-24-15-18(26(30)37)7-12-23(24)32-27(38)17-5-9-20(10-6-17)34-13-3-2-4-25(34)36/h2-15H,1H3,(H2,30,37)(H,31,35)(H,32,38)(H,33,39)/f/h31-33H,30H2
InChI_3D	1S/C28H22ClN5O5/c1-16(35)31-22-11-8-19(14-21(22)29)28(39)33-24-15-18(26(30)37)7-12-23(24)32-27(38)17-5-9-20(10-6-17)34-13-3-2-4-25(34)36/h2-15H,1H3,(H2,30,37)(H,31,35)(H,32,38)(H,33,39)
AuxInfo	1/1/N:28,19,21,20,1,2,3,4,5,6,8,7,22,10,9,27,11,12,13,14,18,16,15,17,23,25,24,26,39,30,33,31,32,29,38,34,36,35,37/E:(5,6)(9,10)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;d4;;;s1d2;s3d9;s4d10;s5d6;s7;s8;s9d15;s10d16;;d19;s19;d21;s20;s11;s12;s13;;s27;s14s22s23;s25;s15s24;s17s26;s16s27;d23;d24;d25;d26;d27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s21;s22;s28;s28;s28;s30;s30;s31;s32;s33;/rC:.8675,4.5233,0;-.8675,4.5233,0;-.006,9.0209,0;5.2028,8.0298,0;.8675,3.5181,0;-.8675,3.5181,0;-.006,8.0208,0;6.0725,7.5361,0;1.7291,9.0259,0;4.342,6.5233,0;0,5.0208,0;.8571,9.5259,0;4.3375,7.5285,0;0,3.0104,0;.866,7.5208,0;6.0769,6.5309,0;1.738,8.0208,0;5.2117,6.0194,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,6.0208,0;.8527,10.5259,0;3.47,8.0259,0;6.954,5.0373,0;7.8236,4.5437,0;0,2.0104,0;-.0155,11.0221,0;.866,6.5208,0;2.6055,7.5234,0;6.9466,6.0373,0;-1.735,2.0001,0;-.866,6.5208,0;1.7165,11.0297,0;3.4671,9.0259,0;6.0916,4.531,0;5.2161,5.0194,0;1.3002,4.7739,0;-1.3001,4.7739,0;-.4398,9.2696,0;5.2006,8.5298,0;1.3012,3.2694,0;-1.3012,3.2694,0;-.4386,7.7702,0;6.5041,7.7886,0;2.1606,9.2785,0;3.9093,6.2727,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;7.5768,4.1089,0;8.0705,4.9785,0;8.2585,4.2969,0;-.4474,10.7702,0;-.0177,11.5221,0;1.299,6.2708,0;2.607,7.0234,0;7.3778,6.2905,0;
Duplicates	CHEMBL5195103
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195103.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195103.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195103.sdf