CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103602 (3708)

Formula C₂₅H₂₅N₅O₅

MW 475.5

InChIKey PABDFJGYMMQDCU-CCKYUFJYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.91

logP 4.7092

PSA 148.66

MR 133.011

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.069

PM7_Total_Energy_ev -5816.81401

PM7_Electronic_Energy_ev -47560.61162

PM7_Dipole_Debye 6.59715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.784

PM7_LUMO_Energy_ev -0.327

PM7_COSMO_Area_square_ang 499.17

PM7_COSMO_Volue_cubic_ang 555.06

PM7_Electron_Affinity_ev 0.327

PM7_Ionization_Energy_ev 8.784

PM7_Energy_Gap_ev 8.457

PM7_Global_Hardness_ev 4.2285

PM7_Global_Softness_ev 0.23649048125812935

PM7_Chemical_Potential_ev -4.5555

PM7_Electronigativity_ev 4.5555

PM7_Back_Donation_Energy_ev -1.057125

PM7_Electrophilicity_ev 2.4538938453352253

OPENEYE_Name 2-[[3-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]phenyl]carbamoylamino]acetic acid

SMILES c1ccc(c(c1)C)NC(=O)Nc2ccc(cc2)CC(=O)Nc3cccc(c3)NC(=O)NCC(=O)O

Canonical_SMILES O=C(Nc1cccc(c1)NC(=O)NCC(=O)O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C

InChI 1/C25H25N5O5/c1-16-5-2-3-8-21(16)30-25(35)28-18-11-9-17(10-12-18)13-22(31)27-19-6-4-7-20(14-19)29-24(34)26-15-23(32)33/h2-12,14H,13,15H2,1H3,(H,27,31)(H,32,33)(H2,26,29,34)(H2,28,30,35)/f/h26-30,32H

InChI_3D 1S/C25H25N5O5/c1-16-5-2-3-8-21(16)30-25(35)28-18-11-9-17(10-12-18)13-22(31)27-19-6-4-7-20(14-19)29-24(34)26-15-23(32)33/h2-12,14H,13,15H2,1H3,(H,27,31)(H,32,33)(H2,26,29,34)(H2,28,30,35)

AuxInfo 1/1/N:23,1,2,3,4,8,9,7,5,6,10,11,24,12,25,14,13,15,16,17,18,19,20,22,21,30,26,27,28,29,31,32,35,34,33/E:(9,10)(11,12)(32,33)/F:23,1,2,3,4,8,9,7,5,6,10,11,24,12,25,14,13,15,16,17,18,19,20,22,21,30,26,27,28,29,31,35,32,34,33/E:(9,10)(11,12)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;s3;d5;s6;;s5d6;d4;s10d11;s8d12;d9s12;d7s14;;;;;s14;s13s19;s20;s16s19;s15s21;s17s22;s18s21;s22s25;d19;d20;d21;d22;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s35;/rC:;-.8675,.4975,0;-8.6722,7.0131,0;.8675,.4975,0;-2.6085,6.5181,0;-3.476,5.0156,0;-.8675,1.5027,0;-7.804,6.5168,0;-8.6737,8.0183,0;-1.738,6.0155,0;-2.6055,4.513,0;-6.9387,8.0208,0;-3.4731,6.0156,0;.8675,1.5027,0;-1.7321,5.0104,0;-6.9372,7.0156,0;-7.8069,8.5272,0;0,2.0104,0;-5.2052,7.0156,0;-5.2139,12.031,0;-.866,3.5104,0;-6.9431,10.0285,0;2.3856,2.3732,0;-4.3391,6.5156,0;-6.0792,11.5297,0;-6.0712,6.5156,0;-.866,4.5104,0;-7.8084,9.5272,0;0,3.0104,0;-6.9445,11.0285,0;-5.2052,8.0156,0;-4.3472,11.5323,0;-1.7321,3.0104,0;-6.0763,9.5298,0;-5.2154,13.031,0;0,-.5,0;-1.3001,.2469,0;-9.1045,6.7618,0;1.3001,.2469,0;-2.6092,7.0181,0;-3.9094,4.7662,0;-1.3012,1.7514,0;-7.8033,6.0168,0;-9.1078,8.2664,0;-1.3057,6.2668,0;-2.607,4.013,0;-6.5053,8.2702,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-4.5891,6.0826,0;-4.0891,6.9486,0;-5.8286,11.0971,0;-6.3298,11.9624,0;-6.0712,6.0156,0;-.433,4.7604,0;-8.2417,9.7766,0;.433,3.2604,0;-7.3779,11.2779,0;-4.7827,13.2816,0;

Duplicates CHEMBL103602

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103602.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103602.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103602.sdf

Formula	C₂₅H₂₅N₅O₅
MW	475.5
InChIKey	PABDFJGYMMQDCU-CCKYUFJYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.91
logP	4.7092
PSA	148.66
MR	133.011
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.069
PM7_Total_Energy_ev	-5816.81401
PM7_Electronic_Energy_ev	-47560.61162
PM7_Dipole_Debye	6.59715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.784
PM7_LUMO_Energy_ev	-0.327
PM7_COSMO_Area_square_ang	499.17
PM7_COSMO_Volue_cubic_ang	555.06
PM7_Electron_Affinity_ev	0.327
PM7_Ionization_Energy_ev	8.784
PM7_Energy_Gap_ev	8.457
PM7_Global_Hardness_ev	4.2285
PM7_Global_Softness_ev	0.23649048125812935
PM7_Chemical_Potential_ev	-4.5555
PM7_Electronigativity_ev	4.5555
PM7_Back_Donation_Energy_ev	-1.057125
PM7_Electrophilicity_ev	2.4538938453352253
OPENEYE_Name	2-[[3-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]phenyl]carbamoylamino]acetic acid
SMILES	c1ccc(c(c1)C)NC(=O)Nc2ccc(cc2)CC(=O)Nc3cccc(c3)NC(=O)NCC(=O)O
Canonical_SMILES	O=C(Nc1cccc(c1)NC(=O)NCC(=O)O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C
InChI	1/C25H25N5O5/c1-16-5-2-3-8-21(16)30-25(35)28-18-11-9-17(10-12-18)13-22(31)27-19-6-4-7-20(14-19)29-24(34)26-15-23(32)33/h2-12,14H,13,15H2,1H3,(H,27,31)(H,32,33)(H2,26,29,34)(H2,28,30,35)/f/h26-30,32H
InChI_3D	1S/C25H25N5O5/c1-16-5-2-3-8-21(16)30-25(35)28-18-11-9-17(10-12-18)13-22(31)27-19-6-4-7-20(14-19)29-24(34)26-15-23(32)33/h2-12,14H,13,15H2,1H3,(H,27,31)(H,32,33)(H2,26,29,34)(H2,28,30,35)
AuxInfo	1/1/N:23,1,2,3,4,8,9,7,5,6,10,11,24,12,25,14,13,15,16,17,18,19,20,22,21,30,26,27,28,29,31,32,35,34,33/E:(9,10)(11,12)(32,33)/F:23,1,2,3,4,8,9,7,5,6,10,11,24,12,25,14,13,15,16,17,18,19,20,22,21,30,26,27,28,29,31,35,32,34,33/E:(9,10)(11,12)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;s3;d5;s6;;s5d6;d4;s10d11;s8d12;d9s12;d7s14;;;;;s14;s13s19;s20;s16s19;s15s21;s17s22;s18s21;s22s25;d19;d20;d21;d22;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s35;/rC:;-.8675,.4975,0;-8.6722,7.0131,0;.8675,.4975,0;-2.6085,6.5181,0;-3.476,5.0156,0;-.8675,1.5027,0;-7.804,6.5168,0;-8.6737,8.0183,0;-1.738,6.0155,0;-2.6055,4.513,0;-6.9387,8.0208,0;-3.4731,6.0156,0;.8675,1.5027,0;-1.7321,5.0104,0;-6.9372,7.0156,0;-7.8069,8.5272,0;0,2.0104,0;-5.2052,7.0156,0;-5.2139,12.031,0;-.866,3.5104,0;-6.9431,10.0285,0;2.3856,2.3732,0;-4.3391,6.5156,0;-6.0792,11.5297,0;-6.0712,6.5156,0;-.866,4.5104,0;-7.8084,9.5272,0;0,3.0104,0;-6.9445,11.0285,0;-5.2052,8.0156,0;-4.3472,11.5323,0;-1.7321,3.0104,0;-6.0763,9.5298,0;-5.2154,13.031,0;0,-.5,0;-1.3001,.2469,0;-9.1045,6.7618,0;1.3001,.2469,0;-2.6092,7.0181,0;-3.9094,4.7662,0;-1.3012,1.7514,0;-7.8033,6.0168,0;-9.1078,8.2664,0;-1.3057,6.2668,0;-2.607,4.013,0;-6.5053,8.2702,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-4.5891,6.0826,0;-4.0891,6.9486,0;-5.8286,11.0971,0;-6.3298,11.9624,0;-6.0712,6.0156,0;-.433,4.7604,0;-8.2417,9.7766,0;.433,3.2604,0;-7.3779,11.2779,0;-4.7827,13.2816,0;
Duplicates	CHEMBL103602
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103602.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103602.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103602.sdf