CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100339_p0 (361)

Formula C₂₃H₂₅N₅O₄

MW 435.48

InChIKey XUNPTUWEFIQTRL-XLMXXHFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 4.0188

PSA 125.35

MR 122.328

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.4766

PM7_Total_Energy_ev -5275.48244

PM7_Electronic_Energy_ev -42051.42848

PM7_Dipole_Debye 5.97359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.553

PM7_LUMO_Energy_ev -0.2

PM7_COSMO_Area_square_ang 470.77

PM7_COSMO_Volue_cubic_ang 519.52

PM7_Electron_Affinity_ev 0.2

PM7_Ionization_Energy_ev 8.553

PM7_Energy_Gap_ev 8.353

PM7_Global_Hardness_ev 4.1765

PM7_Global_Softness_ev 0.23943493355680595

PM7_Chemical_Potential_ev -4.3765

PM7_Electronigativity_ev 4.3765

PM7_Back_Donation_Energy_ev -1.044125

PM7_Electrophilicity_ev 2.293038698671136

OPENEYE_Name 3-[2-methyl-4-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]imidazol-1-yl]propanoic acid

SMILES c1ccc(c(c1)C)NC(=O)Nc2ccc(cc2)CC(=O)Nc3cn(c(n3)C)CCC(=O)O

Canonical_SMILES O=C(Nc1cn(c(n1)C)CCC(=O)O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C

InChI 1/C23H25N5O4/c1-15-5-3-4-6-19(15)26-23(32)25-18-9-7-17(8-10-18)13-21(29)27-20-14-28(16(2)24-20)12-11-22(30)31/h3-10,14H,11-13H2,1-2H3,(H,27,29)(H,30,31)(H2,25,26,32)/f/h25-27,30H

InChI_3D 1S/C23H25N5O4/c1-15-5-3-4-6-19(15)26-23(32)25-18-9-7-17(8-10-18)13-21(29)27-20-14-28(16(2)24-20)12-11-22(30)31/h3-10,14H,11-13H2,1-2H3,(H,27,29)(H,30,31)(H2,25,26,32)

AuxInfo 1/1/N:19,20,1,2,3,6,4,5,7,8,22,23,21,9,11,15,10,12,13,14,16,17,18,24,26,27,28,25,29,30,32,31/E:(7,8)(9,10)(30,31)/F:19,20,1,2,3,6,4,5,7,8,22,23,21,9,11,15,10,12,13,14,16,17,18,24,26,27,28,25,29,32,30,31/E:(7,8)(9,10)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;s4d5;d3;s7d8;d6s11;d9;;;;;s11;s15;s10s16;s17;s22;s14d15;s9s15s23;s12s18;s13s18;s14s16;d16;d17;d18;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s28;s32;/rC:-7.404,-7.1076,0;-6.8175,-6.2976,0;-7.0011,-8.0228,0;-.6464,-5.2036,0;-2.0487,-4.182,0;-5.8179,-6.404,0;-1.2383,-6.0161,0;-2.6406,-4.9944,0;;-1.0546,-4.2907,0;-6.0015,-8.1292,0;-2.2384,-5.9156,0;-5.4049,-7.3204,0;.3065,-.9519,0;1.6196,0,0;.1232,-2.6742,0;.8026,3.5907,0;-3.8216,-6.618,0;-5.5987,-9.0445,0;2.5711,.3078,0;-.4657,-3.4825,0;.8041,2.5907,0;.8057,1.5907,0;1.3079,-.9519,0;.8072,.5907,0;-2.8272,-6.7238,0;-4.4105,-7.4262,0;-.2824,-1.7601,0;1.1175,-2.7801,0;1.6679,4.092,0;-4.2272,-5.7039,0;-.0642,4.0894,0;-7.9012,-7.0546,0;-7.0209,-5.8408,0;-7.2961,-8.4265,0;-.1491,-5.2558,0;-2.2508,-3.7246,0;-5.5247,-5.999,0;-1.0342,-6.4725,0;-3.1376,-4.94,0;-.4756,.1543,0;-5.1411,-8.8431,0;-6.0564,-9.2459,0;-5.3973,-9.5022,0;2.4172,.7835,0;2.7249,-.168,0;3.0468,.4616,0;-.8698,-3.188,0;-.0616,-3.7769,0;1.3041,2.5915,0;.3041,2.5899,0;1.3057,1.5915,0;.3057,1.5899,0;-2.6245,-7.1809,0;-4.2077,-7.8832,0;-.7795,-1.7072,0;-.0649,4.5894,0;

Duplicates CHEMBL100339_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100339_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100339_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100339_p0.sdf

Formula	C₂₃H₂₅N₅O₄
MW	435.48
InChIKey	XUNPTUWEFIQTRL-XLMXXHFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	4.0188
PSA	125.35
MR	122.328
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.4766
PM7_Total_Energy_ev	-5275.48244
PM7_Electronic_Energy_ev	-42051.42848
PM7_Dipole_Debye	5.97359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.553
PM7_LUMO_Energy_ev	-0.2
PM7_COSMO_Area_square_ang	470.77
PM7_COSMO_Volue_cubic_ang	519.52
PM7_Electron_Affinity_ev	0.2
PM7_Ionization_Energy_ev	8.553
PM7_Energy_Gap_ev	8.353
PM7_Global_Hardness_ev	4.1765
PM7_Global_Softness_ev	0.23943493355680595
PM7_Chemical_Potential_ev	-4.3765
PM7_Electronigativity_ev	4.3765
PM7_Back_Donation_Energy_ev	-1.044125
PM7_Electrophilicity_ev	2.293038698671136
OPENEYE_Name	3-[2-methyl-4-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]imidazol-1-yl]propanoic acid
SMILES	c1ccc(c(c1)C)NC(=O)Nc2ccc(cc2)CC(=O)Nc3cn(c(n3)C)CCC(=O)O
Canonical_SMILES	O=C(Nc1cn(c(n1)C)CCC(=O)O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C
InChI	1/C23H25N5O4/c1-15-5-3-4-6-19(15)26-23(32)25-18-9-7-17(8-10-18)13-21(29)27-20-14-28(16(2)24-20)12-11-22(30)31/h3-10,14H,11-13H2,1-2H3,(H,27,29)(H,30,31)(H2,25,26,32)/f/h25-27,30H
InChI_3D	1S/C23H25N5O4/c1-15-5-3-4-6-19(15)26-23(32)25-18-9-7-17(8-10-18)13-21(29)27-20-14-28(16(2)24-20)12-11-22(30)31/h3-10,14H,11-13H2,1-2H3,(H,27,29)(H,30,31)(H2,25,26,32)
AuxInfo	1/1/N:19,20,1,2,3,6,4,5,7,8,22,23,21,9,11,15,10,12,13,14,16,17,18,24,26,27,28,25,29,30,32,31/E:(7,8)(9,10)(30,31)/F:19,20,1,2,3,6,4,5,7,8,22,23,21,9,11,15,10,12,13,14,16,17,18,24,26,27,28,25,29,32,30,31/E:(7,8)(9,10)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;s4d5;d3;s7d8;d6s11;d9;;;;;s11;s15;s10s16;s17;s22;s14d15;s9s15s23;s12s18;s13s18;s14s16;d16;d17;d18;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s28;s32;/rC:-7.404,-7.1076,0;-6.8175,-6.2976,0;-7.0011,-8.0228,0;-.6464,-5.2036,0;-2.0487,-4.182,0;-5.8179,-6.404,0;-1.2383,-6.0161,0;-2.6406,-4.9944,0;;-1.0546,-4.2907,0;-6.0015,-8.1292,0;-2.2384,-5.9156,0;-5.4049,-7.3204,0;.3065,-.9519,0;1.6196,0,0;.1232,-2.6742,0;.8026,3.5907,0;-3.8216,-6.618,0;-5.5987,-9.0445,0;2.5711,.3078,0;-.4657,-3.4825,0;.8041,2.5907,0;.8057,1.5907,0;1.3079,-.9519,0;.8072,.5907,0;-2.8272,-6.7238,0;-4.4105,-7.4262,0;-.2824,-1.7601,0;1.1175,-2.7801,0;1.6679,4.092,0;-4.2272,-5.7039,0;-.0642,4.0894,0;-7.9012,-7.0546,0;-7.0209,-5.8408,0;-7.2961,-8.4265,0;-.1491,-5.2558,0;-2.2508,-3.7246,0;-5.5247,-5.999,0;-1.0342,-6.4725,0;-3.1376,-4.94,0;-.4756,.1543,0;-5.1411,-8.8431,0;-6.0564,-9.2459,0;-5.3973,-9.5022,0;2.4172,.7835,0;2.7249,-.168,0;3.0468,.4616,0;-.8698,-3.188,0;-.0616,-3.7769,0;1.3041,2.5915,0;.3041,2.5899,0;1.3057,1.5915,0;.3057,1.5899,0;-2.6245,-7.1809,0;-4.2077,-7.8832,0;-.7795,-1.7072,0;-.0649,4.5894,0;
Duplicates	CHEMBL100339_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100339_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100339_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100339_p0.sdf