CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101121_s0 (1193)

Formula C₂₅H₂₂N₂O₅

MW 430.46

InChIKey VVZTYGQJDUUATC-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 3.8691

PSA 95.94

MR 121.129

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.54503

PM7_Total_Energy_ev -5214.38169

PM7_Electronic_Energy_ev -41839.70136

PM7_Dipole_Debye 4.28068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.095

PM7_LUMO_Energy_ev -1.467

PM7_COSMO_Area_square_ang 447.22

PM7_COSMO_Volue_cubic_ang 505.88

PM7_Electron_Affinity_ev 1.467

PM7_Ionization_Energy_ev 9.095

PM7_Energy_Gap_ev 7.628

PM7_Global_Hardness_ev 3.814

PM7_Global_Softness_ev 0.26219192448872575

PM7_Chemical_Potential_ev -5.281

PM7_Electronigativity_ev 5.281

PM7_Back_Donation_Energy_ev -0.9535

PM7_Electrophilicity_ev 3.6561301782905087

OPENEYE_Name (2~{R})-4-(1,3-dioxoisoindolin-2-yl)-2-[(4-phenylphenoxy)methyl]butanehydroxamic acid

SMILES c1ccc(cc1)c2ccc(cc2)OCC(C(=O)NO)CCN3C(=O)c4ccccc4C3=O

Canonical_SMILES ONC(=O)[C@@H](COc1ccc(cc1)c1ccccc1)CCN1C(=O)c2c(C1=O)cccc2

InChI 1/C25H22N2O5/c28-23(26-31)19(14-15-27-24(29)21-8-4-5-9-22(21)25(27)30)16-32-20-12-10-18(11-13-20)17-6-2-1-3-7-17/h1-13,19,31H,14-16H2,(H,26,28)/f/h26H

InChI_3D 1S/C25H22N2O5/c28-23(26-31)19(14-15-27-24(29)21-8-4-5-9-22(21)25(27)30)16-32-20-12-10-18(11-13-20)17-6-2-1-3-7-17/h1-13,19,31H,14-16H2,(H,26,28)/t19-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,11,8,9,12,13,22,23,24,14,15,25,18,16,17,21,19,20,27,26,30,28,29,31,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(21,22)(24,25)(29,30)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;s5;d8;s9;d6s7;s8d9s14;d10;d11s16;s12d13;s16;s17;;;s22;;s21s22s24;s19s20s23;s21;d19;d20;d21;s27;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s27;s31;/rC:11.2959,4.711,0;10.2959,4.7139,0;11.7985,3.8465,0;;0,-1.0058,0;9.7933,3.8433,0;11.2959,2.9759,0;8.7908,2.1067,0;10.2934,1.2393,0;.868,.5079,0;.868,-1.5037,0;8.2883,1.2361,0;9.7909,.3687,0;10.2908,2.9699,0;9.7908,2.1039,0;1.736,0,0;1.736,-1.0071,0;8.7857,.3627,0;2.6938,.311,0;2.6938,-1.3184,0;6.2859,-1.5034,0;5.2858,-.5035,0;4.2858,-.5035,0;7.2858,-.5034,0;6.2858,-.5034,0;3.2858,-.5036,0;7.1519,-2.0034,0;3.0029,1.262,0;3.0028,-2.2695,0;5.4199,-2.0035,0;8.0179,-1.5033,0;8.2858,-.5033,0;11.5459,5.1441,0;10.0465,5.1472,0;12.2985,3.8472,0;-.4337,.2487,0;-.4327,-1.2564,0;9.2933,3.8448,0;11.5472,2.5436,0;8.5414,2.5401,0;10.7934,1.24,0;.868,1.0079,0;.8677,-2.0037,0;7.7883,1.2376,0;10.0422,-.0635,0;5.2858,-.0035,0;5.2858,-1.0035,0;4.2858,-1.0035,0;4.2858,-.0035,0;7.2858,-1.0034,0;7.2858,-.0034,0;6.2858,-.0034,0;7.1519,-2.5034,0;8.4509,-1.7533,0;

Duplicates CHEMBL101121_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101121_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101121_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101121_s0.sdf

Formula	C₂₅H₂₂N₂O₅
MW	430.46
InChIKey	VVZTYGQJDUUATC-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	3.8691
PSA	95.94
MR	121.129
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.54503
PM7_Total_Energy_ev	-5214.38169
PM7_Electronic_Energy_ev	-41839.70136
PM7_Dipole_Debye	4.28068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.095
PM7_LUMO_Energy_ev	-1.467
PM7_COSMO_Area_square_ang	447.22
PM7_COSMO_Volue_cubic_ang	505.88
PM7_Electron_Affinity_ev	1.467
PM7_Ionization_Energy_ev	9.095
PM7_Energy_Gap_ev	7.628
PM7_Global_Hardness_ev	3.814
PM7_Global_Softness_ev	0.26219192448872575
PM7_Chemical_Potential_ev	-5.281
PM7_Electronigativity_ev	5.281
PM7_Back_Donation_Energy_ev	-0.9535
PM7_Electrophilicity_ev	3.6561301782905087
OPENEYE_Name	(2~{R})-4-(1,3-dioxoisoindolin-2-yl)-2-[(4-phenylphenoxy)methyl]butanehydroxamic acid
SMILES	c1ccc(cc1)c2ccc(cc2)OCC(C(=O)NO)CCN3C(=O)c4ccccc4C3=O
Canonical_SMILES	ONC(=O)[C@@H](COc1ccc(cc1)c1ccccc1)CCN1C(=O)c2c(C1=O)cccc2
InChI	1/C25H22N2O5/c28-23(26-31)19(14-15-27-24(29)21-8-4-5-9-22(21)25(27)30)16-32-20-12-10-18(11-13-20)17-6-2-1-3-7-17/h1-13,19,31H,14-16H2,(H,26,28)/f/h26H
InChI_3D	1S/C25H22N2O5/c28-23(26-31)19(14-15-27-24(29)21-8-4-5-9-22(21)25(27)30)16-32-20-12-10-18(11-13-20)17-6-2-1-3-7-17/h1-13,19,31H,14-16H2,(H,26,28)/t19-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,11,8,9,12,13,22,23,24,14,15,25,18,16,17,21,19,20,27,26,30,28,29,31,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(21,22)(24,25)(29,30)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;s5;d8;s9;d6s7;s8d9s14;d10;d11s16;s12d13;s16;s17;;;s22;;s21s22s24;s19s20s23;s21;d19;d20;d21;s27;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s27;s31;/rC:11.2959,4.711,0;10.2959,4.7139,0;11.7985,3.8465,0;;0,-1.0058,0;9.7933,3.8433,0;11.2959,2.9759,0;8.7908,2.1067,0;10.2934,1.2393,0;.868,.5079,0;.868,-1.5037,0;8.2883,1.2361,0;9.7909,.3687,0;10.2908,2.9699,0;9.7908,2.1039,0;1.736,0,0;1.736,-1.0071,0;8.7857,.3627,0;2.6938,.311,0;2.6938,-1.3184,0;6.2859,-1.5034,0;5.2858,-.5035,0;4.2858,-.5035,0;7.2858,-.5034,0;6.2858,-.5034,0;3.2858,-.5036,0;7.1519,-2.0034,0;3.0029,1.262,0;3.0028,-2.2695,0;5.4199,-2.0035,0;8.0179,-1.5033,0;8.2858,-.5033,0;11.5459,5.1441,0;10.0465,5.1472,0;12.2985,3.8472,0;-.4337,.2487,0;-.4327,-1.2564,0;9.2933,3.8448,0;11.5472,2.5436,0;8.5414,2.5401,0;10.7934,1.24,0;.868,1.0079,0;.8677,-2.0037,0;7.7883,1.2376,0;10.0422,-.0635,0;5.2858,-.0035,0;5.2858,-1.0035,0;4.2858,-1.0035,0;4.2858,-.0035,0;7.2858,-1.0034,0;7.2858,-.0034,0;6.2858,-.0034,0;7.1519,-2.5034,0;8.4509,-1.7533,0;
Duplicates	CHEMBL101121_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101121_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101121_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101121_s0.sdf