CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188938 (2530950)

Formula C₂₂H₂₈N₂O₅

MW 400.47

InChIKey CQKSMNNKTNAHKA-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 4.1736

PSA 110.1

MR 110.792

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.96921

PM7_Total_Energy_ev -4928.70805

PM7_Electronic_Energy_ev -41594.01306

PM7_Dipole_Debye 4.61133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.249

PM7_LUMO_Energy_ev -0.763

PM7_COSMO_Area_square_ang 413.43

PM7_COSMO_Volue_cubic_ang 498.27

PM7_Electron_Affinity_ev 0.763

PM7_Ionization_Energy_ev 9.249

PM7_Energy_Gap_ev 8.486

PM7_Global_Hardness_ev 4.243

PM7_Global_Softness_ev 0.23568230025925052

PM7_Chemical_Potential_ev -5.006

PM7_Electronigativity_ev 5.006

PM7_Back_Donation_Energy_ev -1.06075

PM7_Electrophilicity_ev 2.9531034645298138

OPENEYE_Name ~{N}-butyl-2,4-dihydroxy-~{N}-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-isopropyl-benzamide

SMILES c1cc(ccc1C(=O)NO)CN(C(=O)c2cc(c(cc2O)O)C(C)C)CCCC

Canonical_SMILES CCCCN(C(=O)c1cc(C(C)C)c(cc1O)O)Cc1ccc(cc1)C(=O)NO

InChI 1/C22H28N2O5/c1-4-5-10-24(13-15-6-8-16(9-7-15)21(27)23-29)22(28)18-11-17(14(2)3)19(25)12-20(18)26/h6-9,11-12,14,25-26,29H,4-5,10,13H2,1-3H3,(H,23,27)/f/h23H

InChI_3D 1S/C22H28N2O5/c1-4-5-10-24(13-15-6-8-16(9-7-15)21(27)23-29)22(28)18-11-17(14(2)3)19(25)12-20(18)26/h6-9,11-12,14,25-26,29H,4-5,10,13H2,1-3H3,(H,23,27)

AuxInfo 1/1/N:15,16,17,19,20,3,4,1,2,21,5,6,18,22,9,7,10,8,12,11,13,14,23,24,28,27,25,26,29/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s3d4;s5;d6s8;s6d10;s7;s8;;;;s9;s15;s19;s20;s10s16s17;s13;s14s18s21;d13;d14;s11;s12;s23;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s27;s28;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5966,5.2629,0;2.5997,3.2578,0;;1.7321,4.7604,0;0,2.0104,0;3.4672,4.7603,0;1.7291,3.7604,0;3.4731,3.7552,0;0,-1,0;.866,5.2604,0;-3.4641,6.7604,0;4.4776,6.5043,0;5.4827,4.7752,0;0,3.7604,0;-2.5981,6.2604,0;-1.7321,5.7604,0;-.866,5.2604,0;4.9801,5.6398,0;.866,-1.5,0;0,4.7604,0;-.866,-1.5,0;.866,6.2604,0;.8624,3.2616,0;4.3391,3.2552,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5959,5.7629,0;2.5982,2.7578,0;-3.7141,6.3274,0;-3.2141,7.1934,0;-3.8971,7.0104,0;4.0453,6.2531,0;4.9099,6.7556,0;4.2263,6.9366,0;5.915,5.0265,0;5.0504,4.524,0;5.734,4.343,0;-.5,3.7604,0;.5,3.7604,0;-2.3481,6.6934,0;-2.8481,5.8274,0;-1.4821,6.1934,0;-1.9821,5.3274,0;-.616,5.6934,0;-1.116,4.8274,0;5.4124,5.8911,0;1.299,-1.25,0;.8617,2.7616,0;4.3391,2.7552,0;1.299,-2.75,0;

Duplicates CHEMBL5188938

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188938.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188938.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188938.sdf

Formula	C₂₂H₂₈N₂O₅
MW	400.47
InChIKey	CQKSMNNKTNAHKA-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	4.1736
PSA	110.1
MR	110.792
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.96921
PM7_Total_Energy_ev	-4928.70805
PM7_Electronic_Energy_ev	-41594.01306
PM7_Dipole_Debye	4.61133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.249
PM7_LUMO_Energy_ev	-0.763
PM7_COSMO_Area_square_ang	413.43
PM7_COSMO_Volue_cubic_ang	498.27
PM7_Electron_Affinity_ev	0.763
PM7_Ionization_Energy_ev	9.249
PM7_Energy_Gap_ev	8.486
PM7_Global_Hardness_ev	4.243
PM7_Global_Softness_ev	0.23568230025925052
PM7_Chemical_Potential_ev	-5.006
PM7_Electronigativity_ev	5.006
PM7_Back_Donation_Energy_ev	-1.06075
PM7_Electrophilicity_ev	2.9531034645298138
OPENEYE_Name	~{N}-butyl-2,4-dihydroxy-~{N}-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-isopropyl-benzamide
SMILES	c1cc(ccc1C(=O)NO)CN(C(=O)c2cc(c(cc2O)O)C(C)C)CCCC
Canonical_SMILES	CCCCN(C(=O)c1cc(C(C)C)c(cc1O)O)Cc1ccc(cc1)C(=O)NO
InChI	1/C22H28N2O5/c1-4-5-10-24(13-15-6-8-16(9-7-15)21(27)23-29)22(28)18-11-17(14(2)3)19(25)12-20(18)26/h6-9,11-12,14,25-26,29H,4-5,10,13H2,1-3H3,(H,23,27)/f/h23H
InChI_3D	1S/C22H28N2O5/c1-4-5-10-24(13-15-6-8-16(9-7-15)21(27)23-29)22(28)18-11-17(14(2)3)19(25)12-20(18)26/h6-9,11-12,14,25-26,29H,4-5,10,13H2,1-3H3,(H,23,27)
AuxInfo	1/1/N:15,16,17,19,20,3,4,1,2,21,5,6,18,22,9,7,10,8,12,11,13,14,23,24,28,27,25,26,29/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s3d4;s5;d6s8;s6d10;s7;s8;;;;s9;s15;s19;s20;s10s16s17;s13;s14s18s21;d13;d14;s11;s12;s23;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s27;s28;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5966,5.2629,0;2.5997,3.2578,0;;1.7321,4.7604,0;0,2.0104,0;3.4672,4.7603,0;1.7291,3.7604,0;3.4731,3.7552,0;0,-1,0;.866,5.2604,0;-3.4641,6.7604,0;4.4776,6.5043,0;5.4827,4.7752,0;0,3.7604,0;-2.5981,6.2604,0;-1.7321,5.7604,0;-.866,5.2604,0;4.9801,5.6398,0;.866,-1.5,0;0,4.7604,0;-.866,-1.5,0;.866,6.2604,0;.8624,3.2616,0;4.3391,3.2552,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5959,5.7629,0;2.5982,2.7578,0;-3.7141,6.3274,0;-3.2141,7.1934,0;-3.8971,7.0104,0;4.0453,6.2531,0;4.9099,6.7556,0;4.2263,6.9366,0;5.915,5.0265,0;5.0504,4.524,0;5.734,4.343,0;-.5,3.7604,0;.5,3.7604,0;-2.3481,6.6934,0;-2.8481,5.8274,0;-1.4821,6.1934,0;-1.9821,5.3274,0;-.616,5.6934,0;-1.116,4.8274,0;5.4124,5.8911,0;1.299,-1.25,0;.8617,2.7616,0;4.3391,2.7552,0;1.299,-2.75,0;
Duplicates	CHEMBL5188938
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188938.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188938.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188938.sdf