CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198908 (2541861)

Formula C₂₇H₂₂N₄O₆

MW 498.49

InChIKey JONFFYASWYCQIG-BLUBFANVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 4.0015

PSA 152.75

MR 137.077

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.99671

PM7_Total_Energy_ev -6128.9665

PM7_Electronic_Energy_ev -53832.76122

PM7_Dipole_Debye 8.3051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.972

PM7_LUMO_Energy_ev -1.335

PM7_COSMO_Area_square_ang 485.81

PM7_COSMO_Volue_cubic_ang 577.13

PM7_Electron_Affinity_ev 1.335

PM7_Ionization_Energy_ev 8.972

PM7_Energy_Gap_ev 7.637

PM7_Global_Hardness_ev 3.8185

PM7_Global_Softness_ev 0.261882938326568

PM7_Chemical_Potential_ev -5.1535

PM7_Electronigativity_ev 5.1535

PM7_Back_Donation_Energy_ev -0.954625

PM7_Electrophilicity_ev 3.477617159879534

OPENEYE_Name 3-[(4-hydroxy-3-methoxy-benzoyl)amino]-4-[[4-(2-oxo-1-pyridyl)benzoyl]amino]benzamide

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

Canonical_SMILES COc1cc(ccc1O)C(=O)Nc1cc(ccc1NC(=O)c1ccc(cc1)n1ccccc1=O)C(=O)N

InChI 1/C27H22N4O6/c1-37-23-15-18(8-12-22(23)32)27(36)30-21-14-17(25(28)34)7-11-20(21)29-26(35)16-5-9-19(10-6-16)31-13-3-2-4-24(31)33/h2-15,32H,1H3,(H2,28,34)(H,29,35)(H,30,36)/f/h29-30H,28H2

InChI_3D 1S/C27H22N4O6/c1-37-23-15-18(8-12-22(23)32)27(36)30-21-14-17(25(28)34)7-11-20(21)29-26(35)16-5-9-19(10-6-16)31-13-3-2-4-24(31)33/h2-15,32H,1H3,(H2,28,34)(H,29,35)(H,30,36)

AuxInfo 1/1/N:27,19,21,20,1,2,3,4,5,6,7,8,22,9,10,11,12,13,14,15,16,17,18,23,25,24,26,29,30,31,28,36,32,34,33,35,37/E:(5,6)(9,10)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;d4;;;s1d2;s3d9;s4d10;s5d6;s7;s9d15;s8;s10d17;;d19;s19;d21;s20;s11;s12;s13;;s14s22s23;s25;s15s24;s16s26;d23;d24;d25;d26;s17;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s21;s22;s27;s27;s27;s29;s29;s30;s31;s36;/rC:.8675,4.5233,0;-.8675,4.5233,0;-.006,9.0209,0;4.3419,6.5285,0;.8675,3.5181,0;-.8675,3.5181,0;-.006,8.0208,0;5.2073,6.0272,0;1.7291,9.0259,0;5.2073,8.0324,0;0,5.0208,0;.8571,9.5259,0;4.3375,7.5285,0;0,3.0104,0;.866,7.5208,0;1.738,8.0208,0;6.0771,6.5311,0;6.0815,7.5363,0;;-.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;7.8135,7.5389,0;0,2.0104,0;-.0155,11.0221,0;.866,6.5208,0;2.6055,7.5234,0;-1.735,2.0001,0;-.866,6.5208,0;1.7165,11.0297,0;3.4671,9.0259,0;6.9424,6.0299,0;6.9468,8.0376,0;1.3002,4.7739,0;-1.3001,4.7739,0;-.4398,9.2696,0;3.9093,6.2778,0;1.3012,3.2694,0;-1.3012,3.2694,0;-.4386,7.7702,0;5.2073,5.5272,0;2.1606,9.2785,0;5.2051,8.5324,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;7.5642,7.1055,0;8.0629,7.9722,0;8.2469,7.2895,0;-.4474,10.7702,0;-.0177,11.5221,0;1.299,6.2708,0;2.607,7.0234,0;6.9416,5.5299,0;

Duplicates CHEMBL5198908

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198908.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198908.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198908.sdf

Formula	C₂₇H₂₂N₄O₆
MW	498.49
InChIKey	JONFFYASWYCQIG-BLUBFANVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	4.0015
PSA	152.75
MR	137.077
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.99671
PM7_Total_Energy_ev	-6128.9665
PM7_Electronic_Energy_ev	-53832.76122
PM7_Dipole_Debye	8.3051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.972
PM7_LUMO_Energy_ev	-1.335
PM7_COSMO_Area_square_ang	485.81
PM7_COSMO_Volue_cubic_ang	577.13
PM7_Electron_Affinity_ev	1.335
PM7_Ionization_Energy_ev	8.972
PM7_Energy_Gap_ev	7.637
PM7_Global_Hardness_ev	3.8185
PM7_Global_Softness_ev	0.261882938326568
PM7_Chemical_Potential_ev	-5.1535
PM7_Electronigativity_ev	5.1535
PM7_Back_Donation_Energy_ev	-0.954625
PM7_Electrophilicity_ev	3.477617159879534
OPENEYE_Name	3-[(4-hydroxy-3-methoxy-benzoyl)amino]-4-[[4-(2-oxo-1-pyridyl)benzoyl]amino]benzamide
SMILES	c1cc(ccc1C(=O)Nc2ccc(cc2NC(=O)c3ccc(c(c3)OC)O)C(=O)N)n4ccccc4=O
Canonical_SMILES	COc1cc(ccc1O)C(=O)Nc1cc(ccc1NC(=O)c1ccc(cc1)n1ccccc1=O)C(=O)N
InChI	1/C27H22N4O6/c1-37-23-15-18(8-12-22(23)32)27(36)30-21-14-17(25(28)34)7-11-20(21)29-26(35)16-5-9-19(10-6-16)31-13-3-2-4-24(31)33/h2-15,32H,1H3,(H2,28,34)(H,29,35)(H,30,36)/f/h29-30H,28H2
InChI_3D	1S/C27H22N4O6/c1-37-23-15-18(8-12-22(23)32)27(36)30-21-14-17(25(28)34)7-11-20(21)29-26(35)16-5-9-19(10-6-16)31-13-3-2-4-24(31)33/h2-15,32H,1H3,(H2,28,34)(H,29,35)(H,30,36)
AuxInfo	1/1/N:27,19,21,20,1,2,3,4,5,6,7,8,22,9,10,11,12,13,14,15,16,17,18,23,25,24,26,29,30,31,28,36,32,34,33,35,37/E:(5,6)(9,10)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;d4;;;s1d2;s3d9;s4d10;s5d6;s7;s9d15;s8;s10d17;;d19;s19;d21;s20;s11;s12;s13;;s14s22s23;s25;s15s24;s16s26;d23;d24;d25;d26;s17;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s21;s22;s27;s27;s27;s29;s29;s30;s31;s36;/rC:.8675,4.5233,0;-.8675,4.5233,0;-.006,9.0209,0;4.3419,6.5285,0;.8675,3.5181,0;-.8675,3.5181,0;-.006,8.0208,0;5.2073,6.0272,0;1.7291,9.0259,0;5.2073,8.0324,0;0,5.0208,0;.8571,9.5259,0;4.3375,7.5285,0;0,3.0104,0;.866,7.5208,0;1.738,8.0208,0;6.0771,6.5311,0;6.0815,7.5363,0;;-.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;7.8135,7.5389,0;0,2.0104,0;-.0155,11.0221,0;.866,6.5208,0;2.6055,7.5234,0;-1.735,2.0001,0;-.866,6.5208,0;1.7165,11.0297,0;3.4671,9.0259,0;6.9424,6.0299,0;6.9468,8.0376,0;1.3002,4.7739,0;-1.3001,4.7739,0;-.4398,9.2696,0;3.9093,6.2778,0;1.3012,3.2694,0;-1.3012,3.2694,0;-.4386,7.7702,0;5.2073,5.5272,0;2.1606,9.2785,0;5.2051,8.5324,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;7.5642,7.1055,0;8.0629,7.9722,0;8.2469,7.2895,0;-.4474,10.7702,0;-.0177,11.5221,0;1.299,6.2708,0;2.607,7.0234,0;6.9416,5.5299,0;
Duplicates	CHEMBL5198908
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198908.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198908.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198908.sdf