CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187265 (2529161)

Formula C₂₂H₂₇N₃O₄

MW 397.47

InChIKey HRMXRSPDEBHVSW-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 3.4529

PSA 98.74

MR 109.786

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.89425

PM7_Total_Energy_ev -4806.05031

PM7_Electronic_Energy_ev -41384.23313

PM7_Dipole_Debye 7.45847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.473

PM7_LUMO_Energy_ev -0.726

PM7_COSMO_Area_square_ang 401.64

PM7_COSMO_Volue_cubic_ang 504.4

PM7_Electron_Affinity_ev 0.726

PM7_Ionization_Energy_ev 9.473

PM7_Energy_Gap_ev 8.747

PM7_Global_Hardness_ev 4.3735

PM7_Global_Softness_ev 0.22864982279638732

PM7_Chemical_Potential_ev -5.0995

PM7_Electronigativity_ev 5.0995

PM7_Back_Donation_Energy_ev -1.093375

PM7_Electrophilicity_ev 2.9730079170001145

OPENEYE_Name ~{N}-[2-(~{tert}-butylamino)-2-oxo-ethyl]-~{N}-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-methyl-benzamide

SMILES c1ccc(c(c1)C(=O)N(Cc2ccc(cc2)C(=O)NO)CC(=O)NC(C)(C)C)C

Canonical_SMILES ONC(=O)c1ccc(cc1)CN(C(=O)c1ccccc1C)CC(=O)NC(C)(C)C

InChI 1/C22H27N3O4/c1-15-7-5-6-8-18(15)21(28)25(14-19(26)23-22(2,3)4)13-16-9-11-17(12-10-16)20(27)24-29/h5-12,29H,13-14H2,1-4H3,(H,23,26)(H,24,27)/f/h23-24H

InChI_3D 1S/C22H27N3O4/c1-15-7-5-6-8-18(15)21(28)25(14-19(26)23-22(2,3)4)13-16-9-11-17(12-10-16)20(27)24-29/h5-12,29H,13-14H2,1-4H3,(H,23,26)(H,24,27)

AuxInfo 1/1/N:16,17,18,19,2,1,6,3,7,8,4,5,20,21,12,11,9,10,15,13,14,22,24,23,25,28,26,27,29/E:(2,3,4)(9,10)(11,12)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;s9;s10;;s12;;;;s11;s15;s17s18s19;s13;s15s22;s14s20s21;d13;d14;d15;s23;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s24;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;6.7291,2.8656,0;5.8661,4.3707,0;-.8675,1.5027,0;5.8571,2.3656,0;4.9941,3.8707,0;6.7292,3.8656,0;.8675,1.5027,0;4.9852,2.8656,0;0,2.0104,0;7.5967,4.3631,0;2.3856,2.3732,0;3.2443,-.1293,0;0,3.0104,0;2.3709,-2.6268,0;3.3738,-1.6297,0;1.3738,-1.6238,0;4.1177,2.3681,0;3.2472,.8707,0;2.3738,-1.6268,0;7.5996,5.3631,0;2.3768,-.6268,0;3.2502,1.8707,0;8.4612,3.8605,0;2.3886,3.3732,0;4.1088,-.6319,0;8.4671,5.8605,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;7.1618,2.6149,0;5.8683,4.8707,0;-1.3012,1.7514,0;5.8571,1.8656,0;4.5625,4.1232,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.8709,-2.6253,0;2.8709,-2.6282,0;2.3694,-3.1268,0;3.3723,-2.1297,0;3.3753,-1.1297,0;3.8738,-1.6312,0;1.3753,-1.1238,0;1.3723,-2.1238,0;.8738,-1.6223,0;4.3664,1.9344,0;3.8689,2.8019,0;2.7472,.8722,0;3.7472,.8692,0;7.1673,5.6143,0;1.9445,-.3755,0;8.4686,6.3605,0;

Duplicates CHEMBL5187265

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187265.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187265.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187265.sdf

Formula	C₂₂H₂₇N₃O₄
MW	397.47
InChIKey	HRMXRSPDEBHVSW-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	3.4529
PSA	98.74
MR	109.786
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.89425
PM7_Total_Energy_ev	-4806.05031
PM7_Electronic_Energy_ev	-41384.23313
PM7_Dipole_Debye	7.45847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.473
PM7_LUMO_Energy_ev	-0.726
PM7_COSMO_Area_square_ang	401.64
PM7_COSMO_Volue_cubic_ang	504.4
PM7_Electron_Affinity_ev	0.726
PM7_Ionization_Energy_ev	9.473
PM7_Energy_Gap_ev	8.747
PM7_Global_Hardness_ev	4.3735
PM7_Global_Softness_ev	0.22864982279638732
PM7_Chemical_Potential_ev	-5.0995
PM7_Electronigativity_ev	5.0995
PM7_Back_Donation_Energy_ev	-1.093375
PM7_Electrophilicity_ev	2.9730079170001145
OPENEYE_Name	~{N}-[2-(~{tert}-butylamino)-2-oxo-ethyl]-~{N}-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-methyl-benzamide
SMILES	c1ccc(c(c1)C(=O)N(Cc2ccc(cc2)C(=O)NO)CC(=O)NC(C)(C)C)C
Canonical_SMILES	ONC(=O)c1ccc(cc1)CN(C(=O)c1ccccc1C)CC(=O)NC(C)(C)C
InChI	1/C22H27N3O4/c1-15-7-5-6-8-18(15)21(28)25(14-19(26)23-22(2,3)4)13-16-9-11-17(12-10-16)20(27)24-29/h5-12,29H,13-14H2,1-4H3,(H,23,26)(H,24,27)/f/h23-24H
InChI_3D	1S/C22H27N3O4/c1-15-7-5-6-8-18(15)21(28)25(14-19(26)23-22(2,3)4)13-16-9-11-17(12-10-16)20(27)24-29/h5-12,29H,13-14H2,1-4H3,(H,23,26)(H,24,27)
AuxInfo	1/1/N:16,17,18,19,2,1,6,3,7,8,4,5,20,21,12,11,9,10,15,13,14,22,24,23,25,28,26,27,29/E:(2,3,4)(9,10)(11,12)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;s9;s10;;s12;;;;s11;s15;s17s18s19;s13;s15s22;s14s20s21;d13;d14;d15;s23;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s24;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;6.7291,2.8656,0;5.8661,4.3707,0;-.8675,1.5027,0;5.8571,2.3656,0;4.9941,3.8707,0;6.7292,3.8656,0;.8675,1.5027,0;4.9852,2.8656,0;0,2.0104,0;7.5967,4.3631,0;2.3856,2.3732,0;3.2443,-.1293,0;0,3.0104,0;2.3709,-2.6268,0;3.3738,-1.6297,0;1.3738,-1.6238,0;4.1177,2.3681,0;3.2472,.8707,0;2.3738,-1.6268,0;7.5996,5.3631,0;2.3768,-.6268,0;3.2502,1.8707,0;8.4612,3.8605,0;2.3886,3.3732,0;4.1088,-.6319,0;8.4671,5.8605,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;7.1618,2.6149,0;5.8683,4.8707,0;-1.3012,1.7514,0;5.8571,1.8656,0;4.5625,4.1232,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.8709,-2.6253,0;2.8709,-2.6282,0;2.3694,-3.1268,0;3.3723,-2.1297,0;3.3753,-1.1297,0;3.8738,-1.6312,0;1.3753,-1.1238,0;1.3723,-2.1238,0;.8738,-1.6223,0;4.3664,1.9344,0;3.8689,2.8019,0;2.7472,.8722,0;3.7472,.8692,0;7.1673,5.6143,0;1.9445,-.3755,0;8.4686,6.3605,0;
Duplicates	CHEMBL5187265
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187265.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187265.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187265.sdf