CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193456 (2535954)

Formula C₂₅H₃₁N₅O₆

MW 497.55

InChIKey IGVCWIHUQHMYOG-MMZSQZHBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 16

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 11

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.71

logP 3.7297

PSA 169.57

MR 133.816

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.09589

PM7_Total_Energy_ev -6190.92932

PM7_Electronic_Energy_ev -56872.75952

PM7_Dipole_Debye 5.39734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.156

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 501.13

PM7_COSMO_Volue_cubic_ang 609.81

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 9.156

PM7_Energy_Gap_ev 8.296

PM7_Global_Hardness_ev 4.148

PM7_Global_Softness_ev 0.24108003857280616

PM7_Chemical_Potential_ev -5.008

PM7_Electronigativity_ev 5.008

PM7_Back_Donation_Energy_ev -1.037

PM7_Electrophilicity_ev 3.0231513982642237

OPENEYE_Name 4-[3-(2,4-dihydroxy-5-isopropyl-phenyl)-5-oxo-1~{H}-1,2,4-triazol-4-yl]-~{N}-[7-(hydroxyamino)-7-oxo-heptyl]benzamide

SMILES c1cc(ccc1C(=O)NCCCCCCC(=O)NO)n2c(n[nH]c2=O)c3cc(c(cc3O)O)C(C)C

Canonical_SMILES ONC(=O)CCCCCCNC(=O)c1ccc(cc1)n1c(=O)[nH]nc1c1cc(C(C)C)c(cc1O)O

InChI 1/C25H31N5O6/c1-15(2)18-13-19(21(32)14-20(18)31)23-27-28-25(35)30(23)17-10-8-16(9-11-17)24(34)26-12-6-4-3-5-7-22(33)29-36/h8-11,13-15,31-32,36H,3-7,12H2,1-2H3,(H,26,34)(H,28,35)(H,29,33)/f/h26,28-29H

InChI_3D 1S/C25H31N5O6/c1-15(2)18-13-19(21(32)14-20(18)31)23-27-28-25(35)30(23)17-10-8-16(9-11-17)24(34)26-12-6-4-3-5-7-22(33)29-36/h8-11,13-15,31-32,36H,3-7,12H2,1-2H3,(H,26,34)(H,28,35)(H,29,33)

AuxInfo 1/1/N:17,18,21,22,20,23,19,1,2,3,4,24,5,6,25,8,10,9,7,12,11,16,13,15,14,29,26,27,30,28,35,34,33,32,31,36/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5;s3d4;d6s7;s6d9;s7;;s8;;;;s16;s19;s20;s21;s22;s23;s9s17s18;d13;s14s26;s10s13s14;s15s24;s16;d14;d15;d16;s11;s12;s30;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s29;s30;s34;s35;s36;/rC:-3.624,-2.1264,0;-2.2217,-3.148,0;-3.0321,-1.314,0;-1.6298,-2.3356,0;.1763,-1.7216,0;2.171,-1.5174,0;.5868,-.8097,0;-3.2158,-3.0393,0;.7662,-2.5356,0;-2.032,-1.4144,0;1.5812,-.7035,0;1.7665,-2.4376,0;;-1.308,.9518,0;-3.8046,-3.8476,0;-7.521,-10.4194,0;1.2675,-3.8579,0;-.0549,-4.3593,0;-6.9322,-9.6111,0;-6.3433,-8.8029,0;-5.7545,-7.9946,0;-5.1656,-7.1864,0;-4.5768,-6.3781,0;-3.9879,-5.5699,0;.3556,-3.4474,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-3.3991,-4.7616,0;-7.1155,-11.3334,0;-2.2592,1.2604,0;-4.799,-3.7417,0;-8.5154,-10.3135,0;1.9877,.2101,0;2.7934,-3.8546,0;-7.7043,-12.1417,0;-4.1213,-2.0742,0;-2.0196,-3.6054,0;-3.2362,-.8575,0;-1.1328,-2.39,0;-.3211,-1.7726,0;2.6682,-1.4643,0;1.4728,-3.402,0;1.7234,-4.0632,0;1.0622,-4.3139,0;.401,-4.5645,0;-.5108,-4.154,0;-.2602,-4.8152,0;-7.3363,-9.3167,0;-6.5281,-9.9055,0;-6.7475,-8.5085,0;-5.9392,-9.0973,0;-6.1586,-7.7002,0;-5.3504,-8.2891,0;-5.5698,-6.892,0;-4.7615,-7.4808,0;-4.9809,-6.0837,0;-4.1727,-6.6726,0;-4.3921,-5.2755,0;-3.5838,-5.8643,0;-.1003,-3.2421,0;-.5015,2.0426,0;-2.9019,-4.8146,0;-6.6183,-11.3864,0;2.4849,.2625,0;3.2908,-3.803,0;-7.5016,-12.5987,0;

Duplicates CHEMBL5193456

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193456.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193456.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193456.sdf

Formula	C₂₅H₃₁N₅O₆
MW	497.55
InChIKey	IGVCWIHUQHMYOG-MMZSQZHBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	16
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	11
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.71
logP	3.7297
PSA	169.57
MR	133.816
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.09589
PM7_Total_Energy_ev	-6190.92932
PM7_Electronic_Energy_ev	-56872.75952
PM7_Dipole_Debye	5.39734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.156
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	501.13
PM7_COSMO_Volue_cubic_ang	609.81
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	9.156
PM7_Energy_Gap_ev	8.296
PM7_Global_Hardness_ev	4.148
PM7_Global_Softness_ev	0.24108003857280616
PM7_Chemical_Potential_ev	-5.008
PM7_Electronigativity_ev	5.008
PM7_Back_Donation_Energy_ev	-1.037
PM7_Electrophilicity_ev	3.0231513982642237
OPENEYE_Name	4-[3-(2,4-dihydroxy-5-isopropyl-phenyl)-5-oxo-1~{H}-1,2,4-triazol-4-yl]-~{N}-[7-(hydroxyamino)-7-oxo-heptyl]benzamide
SMILES	c1cc(ccc1C(=O)NCCCCCCC(=O)NO)n2c(n[nH]c2=O)c3cc(c(cc3O)O)C(C)C
Canonical_SMILES	ONC(=O)CCCCCCNC(=O)c1ccc(cc1)n1c(=O)[nH]nc1c1cc(C(C)C)c(cc1O)O
InChI	1/C25H31N5O6/c1-15(2)18-13-19(21(32)14-20(18)31)23-27-28-25(35)30(23)17-10-8-16(9-11-17)24(34)26-12-6-4-3-5-7-22(33)29-36/h8-11,13-15,31-32,36H,3-7,12H2,1-2H3,(H,26,34)(H,28,35)(H,29,33)/f/h26,28-29H
InChI_3D	1S/C25H31N5O6/c1-15(2)18-13-19(21(32)14-20(18)31)23-27-28-25(35)30(23)17-10-8-16(9-11-17)24(34)26-12-6-4-3-5-7-22(33)29-36/h8-11,13-15,31-32,36H,3-7,12H2,1-2H3,(H,26,34)(H,28,35)(H,29,33)
AuxInfo	1/1/N:17,18,21,22,20,23,19,1,2,3,4,24,5,6,25,8,10,9,7,12,11,16,13,15,14,29,26,27,30,28,35,34,33,32,31,36/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5;s3d4;d6s7;s6d9;s7;;s8;;;;s16;s19;s20;s21;s22;s23;s9s17s18;d13;s14s26;s10s13s14;s15s24;s16;d14;d15;d16;s11;s12;s30;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s29;s30;s34;s35;s36;/rC:-3.624,-2.1264,0;-2.2217,-3.148,0;-3.0321,-1.314,0;-1.6298,-2.3356,0;.1763,-1.7216,0;2.171,-1.5174,0;.5868,-.8097,0;-3.2158,-3.0393,0;.7662,-2.5356,0;-2.032,-1.4144,0;1.5812,-.7035,0;1.7665,-2.4376,0;;-1.308,.9518,0;-3.8046,-3.8476,0;-7.521,-10.4194,0;1.2675,-3.8579,0;-.0549,-4.3593,0;-6.9322,-9.6111,0;-6.3433,-8.8029,0;-5.7545,-7.9946,0;-5.1656,-7.1864,0;-4.5768,-6.3781,0;-3.9879,-5.5699,0;.3556,-3.4474,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-3.3991,-4.7616,0;-7.1155,-11.3334,0;-2.2592,1.2604,0;-4.799,-3.7417,0;-8.5154,-10.3135,0;1.9877,.2101,0;2.7934,-3.8546,0;-7.7043,-12.1417,0;-4.1213,-2.0742,0;-2.0196,-3.6054,0;-3.2362,-.8575,0;-1.1328,-2.39,0;-.3211,-1.7726,0;2.6682,-1.4643,0;1.4728,-3.402,0;1.7234,-4.0632,0;1.0622,-4.3139,0;.401,-4.5645,0;-.5108,-4.154,0;-.2602,-4.8152,0;-7.3363,-9.3167,0;-6.5281,-9.9055,0;-6.7475,-8.5085,0;-5.9392,-9.0973,0;-6.1586,-7.7002,0;-5.3504,-8.2891,0;-5.5698,-6.892,0;-4.7615,-7.4808,0;-4.9809,-6.0837,0;-4.1727,-6.6726,0;-4.3921,-5.2755,0;-3.5838,-5.8643,0;-.1003,-3.2421,0;-.5015,2.0426,0;-2.9019,-4.8146,0;-6.6183,-11.3864,0;2.4849,.2625,0;3.2908,-3.803,0;-7.5016,-12.5987,0;
Duplicates	CHEMBL5193456
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193456.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193456.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193456.sdf