CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106252 (6572)

Formula C₂₈H₂₃N₃O₃

MW 449.51

InChIKey IMRVIGSUVBVRQO-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.1

logP 5.2005

PSA 88.16

MR 132.091

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.28877

PM7_Total_Energy_ev -5193.80512

PM7_Electronic_Energy_ev -45134.36792

PM7_Dipole_Debye 3.49801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.623

PM7_LUMO_Energy_ev -1.056

PM7_COSMO_Area_square_ang 470.8

PM7_COSMO_Volue_cubic_ang 542.6

PM7_Electron_Affinity_ev 1.056

PM7_Ionization_Energy_ev 8.623

PM7_Energy_Gap_ev 7.567

PM7_Global_Hardness_ev 3.7835

PM7_Global_Softness_ev 0.26430553720100436

PM7_Chemical_Potential_ev -4.8395

PM7_Electronigativity_ev 4.8395

PM7_Back_Donation_Energy_ev -0.945875

PM7_Electrophilicity_ev 3.0951183097660895

OPENEYE_Name ~{N}-[3-benzoyl-4-[[2-(p-tolyl)acetyl]amino]phenyl]pyridine-3-carboxamide

SMILES c1ccc(cc1)C(=O)c2cc(ccc2NC(=O)Cc3ccc(cc3)C)NC(=O)c4cccnc4

Canonical_SMILES O=C(Nc1ccc(cc1C(=O)c1ccccc1)NC(=O)c1cccnc1)Cc1ccc(cc1)C

InChI 1/C28H23N3O3/c1-19-9-11-20(12-10-19)16-26(32)31-25-14-13-23(30-28(34)22-8-5-15-29-18-22)17-24(25)27(33)21-6-3-2-4-7-21/h2-15,17-18H,16H2,1H3,(H,30,34)(H,31,32)/f/h30-31H

InChI_3D 1S/C28H23N3O3/c1-19-9-11-20(12-10-19)16-26(32)31-25-14-13-23(30-28(34)22-8-5-15-29-18-22)17-24(25)27(33)21-6-3-2-4-7-21/h2-15,17-18H,16H2,1H3,(H,30,34)(H,31,32)

AuxInfo 1/1/N:27,1,2,3,4,5,6,7,8,9,10,11,12,13,15,28,14,16,20,21,17,18,22,19,23,26,24,25,29,30,31,34,32,33/E:(3,4)(6,7)(9,10)(11,12)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s9;;d12;;s4;;d5s6;s7d16;s14;s8d9;s10d11;s12d14;s13d19;s17s19;s18;;s20;s21s26;d15s16;s22s25;s23s26;d24;d25;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s28;s28;s30;s31;/rC:1.061,-4.376,0;1.0625,-3.376,0;1.9234,-4.8823,0;-.8675,.4975,0;1.9353,-2.8772,0;2.7962,-4.3836,0;;6.0741,2.4976,0;7.8091,2.4951,0;6.0726,1.4925,0;7.8076,1.4899,0;4.3302,.495,0;5.2,-.0089,0;3.4605,-1.0063,0;-.8675,1.5027,0;.8675,1.5027,0;2.8065,-3.3785,0;.8675,.4975,0;4.3303,-1.5102,0;6.9423,2.9939,0;6.9394,.9835,0;3.4648,-.0063,0;5.2044,-1.014,0;4.3259,-2.5101,0;1.7328,-.0038,0;6.9365,-1.0165,0;6.9438,3.9939,0;6.9379,-.0165,0;0,2.0104,0;2.5995,.495,0;6.0697,-1.5152,0;5.1897,-3.0139,0;1.7313,-1.0038,0;7.8018,-1.5178,0;.6269,-4.6241,0;.6303,-3.1247,0;1.9205,-5.3823,0;-1.3001,.2469,0;1.936,-2.3772,0;3.2273,-4.6367,0;0,-.5,0;5.6418,2.7489,0;8.2421,2.7451,0;5.6385,1.2444,0;8.241,1.2406,0;4.3302,.995,0;5.6326,.2418,0;3.0268,-1.255,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.4438,3.9932,0;6.4438,3.9946,0;6.9445,4.4939,0;6.4379,-.0158,0;7.4379,-.0172,0;2.6003,.995,0;6.069,-2.0152,0;

Duplicates CHEMBL106252

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106252.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106252.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106252.sdf

Formula	C₂₈H₂₃N₃O₃
MW	449.51
InChIKey	IMRVIGSUVBVRQO-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.1
logP	5.2005
PSA	88.16
MR	132.091
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.28877
PM7_Total_Energy_ev	-5193.80512
PM7_Electronic_Energy_ev	-45134.36792
PM7_Dipole_Debye	3.49801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.623
PM7_LUMO_Energy_ev	-1.056
PM7_COSMO_Area_square_ang	470.8
PM7_COSMO_Volue_cubic_ang	542.6
PM7_Electron_Affinity_ev	1.056
PM7_Ionization_Energy_ev	8.623
PM7_Energy_Gap_ev	7.567
PM7_Global_Hardness_ev	3.7835
PM7_Global_Softness_ev	0.26430553720100436
PM7_Chemical_Potential_ev	-4.8395
PM7_Electronigativity_ev	4.8395
PM7_Back_Donation_Energy_ev	-0.945875
PM7_Electrophilicity_ev	3.0951183097660895
OPENEYE_Name	~{N}-[3-benzoyl-4-[[2-(p-tolyl)acetyl]amino]phenyl]pyridine-3-carboxamide
SMILES	c1ccc(cc1)C(=O)c2cc(ccc2NC(=O)Cc3ccc(cc3)C)NC(=O)c4cccnc4
Canonical_SMILES	O=C(Nc1ccc(cc1C(=O)c1ccccc1)NC(=O)c1cccnc1)Cc1ccc(cc1)C
InChI	1/C28H23N3O3/c1-19-9-11-20(12-10-19)16-26(32)31-25-14-13-23(30-28(34)22-8-5-15-29-18-22)17-24(25)27(33)21-6-3-2-4-7-21/h2-15,17-18H,16H2,1H3,(H,30,34)(H,31,32)/f/h30-31H
InChI_3D	1S/C28H23N3O3/c1-19-9-11-20(12-10-19)16-26(32)31-25-14-13-23(30-28(34)22-8-5-15-29-18-22)17-24(25)27(33)21-6-3-2-4-7-21/h2-15,17-18H,16H2,1H3,(H,30,34)(H,31,32)
AuxInfo	1/1/N:27,1,2,3,4,5,6,7,8,9,10,11,12,13,15,28,14,16,20,21,17,18,22,19,23,26,24,25,29,30,31,34,32,33/E:(3,4)(6,7)(9,10)(11,12)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s9;;d12;;s4;;d5s6;s7d16;s14;s8d9;s10d11;s12d14;s13d19;s17s19;s18;;s20;s21s26;d15s16;s22s25;s23s26;d24;d25;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s28;s28;s30;s31;/rC:1.061,-4.376,0;1.0625,-3.376,0;1.9234,-4.8823,0;-.8675,.4975,0;1.9353,-2.8772,0;2.7962,-4.3836,0;;6.0741,2.4976,0;7.8091,2.4951,0;6.0726,1.4925,0;7.8076,1.4899,0;4.3302,.495,0;5.2,-.0089,0;3.4605,-1.0063,0;-.8675,1.5027,0;.8675,1.5027,0;2.8065,-3.3785,0;.8675,.4975,0;4.3303,-1.5102,0;6.9423,2.9939,0;6.9394,.9835,0;3.4648,-.0063,0;5.2044,-1.014,0;4.3259,-2.5101,0;1.7328,-.0038,0;6.9365,-1.0165,0;6.9438,3.9939,0;6.9379,-.0165,0;0,2.0104,0;2.5995,.495,0;6.0697,-1.5152,0;5.1897,-3.0139,0;1.7313,-1.0038,0;7.8018,-1.5178,0;.6269,-4.6241,0;.6303,-3.1247,0;1.9205,-5.3823,0;-1.3001,.2469,0;1.936,-2.3772,0;3.2273,-4.6367,0;0,-.5,0;5.6418,2.7489,0;8.2421,2.7451,0;5.6385,1.2444,0;8.241,1.2406,0;4.3302,.995,0;5.6326,.2418,0;3.0268,-1.255,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.4438,3.9932,0;6.4438,3.9946,0;6.9445,4.4939,0;6.4379,-.0158,0;7.4379,-.0172,0;2.6003,.995,0;6.069,-2.0152,0;
Duplicates	CHEMBL106252
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106252.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106252.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106252.sdf