CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190934 (2533199)

Formula C₂₄H₂₉N₅O₆

MW 483.52

InChIKey SGTQGEVGJRDPRG-KFFIMNMHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 15

Unbranched_Chain 6

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 2.22

logP 3.3396

PSA 169.57

MR 129.009

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.65491

PM7_Total_Energy_ev -6041.11435

PM7_Electronic_Energy_ev -58893.70716

PM7_Dipole_Debye 7.06612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.94

PM7_LUMO_Energy_ev -0.547

PM7_COSMO_Area_square_ang 433.46

PM7_COSMO_Volue_cubic_ang 575.42

PM7_Electron_Affinity_ev 0.547

PM7_Ionization_Energy_ev 8.94

PM7_Energy_Gap_ev 8.393

PM7_Global_Hardness_ev 4.1965

PM7_Global_Softness_ev 0.23829381627546764

PM7_Chemical_Potential_ev -4.7435

PM7_Electronigativity_ev 4.7435

PM7_Back_Donation_Energy_ev -1.049125

PM7_Electrophilicity_ev 2.680899827236983

OPENEYE_Name 3-[3-(2,4-dihydroxy-5-isopropyl-phenyl)-5-oxo-1~{H}-1,2,4-triazol-4-yl]-~{N}-[6-(hydroxyamino)-6-oxo-hexyl]benzamide

SMILES c1cc(cc(c1)n2c(n[nH]c2=O)c3cc(c(cc3O)O)C(C)C)C(=O)NCCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCNC(=O)c1cccc(c1)n1c(=O)[nH]nc1c1cc(C(C)C)c(cc1O)O

InChI 1/C24H29N5O6/c1-14(2)17-12-18(20(31)13-19(17)30)22-26-27-24(34)29(22)16-8-6-7-15(11-16)23(33)25-10-5-3-4-9-21(32)28-35/h6-8,11-14,30-31,35H,3-5,9-10H2,1-2H3,(H,25,33)(H,27,34)(H,28,32)/f/h25,27-28H

InChI_3D 1S/C24H29N5O6/c1-14(2)17-12-18(20(31)13-19(17)30)22-26-27-24(34)29(22)16-8-6-7-15(11-16)23(33)25-10-5-3-4-9-21(32)28-35/h6-8,11-14,30-31,35H,3-5,9-10H2,1-2H3,(H,25,33)(H,27,34)(H,28,32)

AuxInfo 1/1/N:17,18,21,20,22,1,2,3,19,23,5,4,6,24,8,10,9,7,12,11,16,13,15,14,28,25,26,29,27,34,33,32,31,30,35/E:(1,2)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2d5;s4;d3s5;d6s7;s6d9;s7;;s8;;;;s16;s19;s20;s21;s22;s9s17s18;d13;s14s25;s10s13s14;s15s23;s16;d14;d15;d16;s11;s12;s29;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s28;s29;s33;s34;s35;/rC:-3.1824,-1.5202,0;-2.7742,-2.4331,0;-2.5905,-.7078,0;2.0213,-1.3108,0;-1.1881,-1.7294,0;1.2063,-3.1429,0;1.0269,-1.417,0;-1.7801,-2.5419,0;2.6111,-2.1247,0;-1.5903,-.8082,0;.6164,-2.3289,0;2.2066,-3.0449,0;;-1.308,.9518,0;-1.0727,-4.1425,0;.7626,-10.4379,0;4.245,-.9444,0;4.4575,-2.9331,0;.3583,-9.5232,0;-.0459,-8.6086,0;-.4501,-7.6939,0;-.8543,-6.7793,0;-1.2585,-5.8646,0;4.3512,-1.9388,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-1.6627,-4.9499,0;.1725,-11.2453,0;-2.2592,1.2604,0;-.0785,-4.2498,0;1.7568,-10.5452,0;-.3784,-2.4308,0;2.7934,-3.8546,0;.5768,-12.16,0;-3.6796,-1.468,0;-3.0686,-2.8373,0;-2.7946,-.2513,0;2.2245,-.854,0;-.6911,-1.7838,0;1.001,-3.5988,0;3.7478,-.9976,0;4.7421,-.8913,0;4.1918,-.4473,0;4.9547,-2.88,0;3.9603,-2.9862,0;4.5106,-3.4303,0;.8157,-9.3211,0;-.099,-9.7254,0;.4115,-8.4065,0;-.5032,-8.8107,0;.0073,-7.4918,0;-.9074,-7.896,0;-.397,-6.5771,0;-1.3116,-6.9814,0;-.8012,-5.6625,0;-1.7158,-6.0667,0;4.8484,-1.8856,0;-.5015,2.0426,0;-2.1598,-4.8963,0;-.3246,-11.1917,0;-.583,-2.887,0;2.5895,-4.3111,0;.2817,-12.5637,0;

Duplicates CHEMBL5190934

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190934.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190934.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190934.sdf

Formula	C₂₄H₂₉N₅O₆
MW	483.52
InChIKey	SGTQGEVGJRDPRG-KFFIMNMHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	15
Unbranched_Chain	6
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	2.22
logP	3.3396
PSA	169.57
MR	129.009
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.65491
PM7_Total_Energy_ev	-6041.11435
PM7_Electronic_Energy_ev	-58893.70716
PM7_Dipole_Debye	7.06612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.94
PM7_LUMO_Energy_ev	-0.547
PM7_COSMO_Area_square_ang	433.46
PM7_COSMO_Volue_cubic_ang	575.42
PM7_Electron_Affinity_ev	0.547
PM7_Ionization_Energy_ev	8.94
PM7_Energy_Gap_ev	8.393
PM7_Global_Hardness_ev	4.1965
PM7_Global_Softness_ev	0.23829381627546764
PM7_Chemical_Potential_ev	-4.7435
PM7_Electronigativity_ev	4.7435
PM7_Back_Donation_Energy_ev	-1.049125
PM7_Electrophilicity_ev	2.680899827236983
OPENEYE_Name	3-[3-(2,4-dihydroxy-5-isopropyl-phenyl)-5-oxo-1~{H}-1,2,4-triazol-4-yl]-~{N}-[6-(hydroxyamino)-6-oxo-hexyl]benzamide
SMILES	c1cc(cc(c1)n2c(n[nH]c2=O)c3cc(c(cc3O)O)C(C)C)C(=O)NCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCNC(=O)c1cccc(c1)n1c(=O)[nH]nc1c1cc(C(C)C)c(cc1O)O
InChI	1/C24H29N5O6/c1-14(2)17-12-18(20(31)13-19(17)30)22-26-27-24(34)29(22)16-8-6-7-15(11-16)23(33)25-10-5-3-4-9-21(32)28-35/h6-8,11-14,30-31,35H,3-5,9-10H2,1-2H3,(H,25,33)(H,27,34)(H,28,32)/f/h25,27-28H
InChI_3D	1S/C24H29N5O6/c1-14(2)17-12-18(20(31)13-19(17)30)22-26-27-24(34)29(22)16-8-6-7-15(11-16)23(33)25-10-5-3-4-9-21(32)28-35/h6-8,11-14,30-31,35H,3-5,9-10H2,1-2H3,(H,25,33)(H,27,34)(H,28,32)
AuxInfo	1/1/N:17,18,21,20,22,1,2,3,19,23,5,4,6,24,8,10,9,7,12,11,16,13,15,14,28,25,26,29,27,34,33,32,31,30,35/E:(1,2)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2d5;s4;d3s5;d6s7;s6d9;s7;;s8;;;;s16;s19;s20;s21;s22;s9s17s18;d13;s14s25;s10s13s14;s15s23;s16;d14;d15;d16;s11;s12;s29;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s28;s29;s33;s34;s35;/rC:-3.1824,-1.5202,0;-2.7742,-2.4331,0;-2.5905,-.7078,0;2.0213,-1.3108,0;-1.1881,-1.7294,0;1.2063,-3.1429,0;1.0269,-1.417,0;-1.7801,-2.5419,0;2.6111,-2.1247,0;-1.5903,-.8082,0;.6164,-2.3289,0;2.2066,-3.0449,0;;-1.308,.9518,0;-1.0727,-4.1425,0;.7626,-10.4379,0;4.245,-.9444,0;4.4575,-2.9331,0;.3583,-9.5232,0;-.0459,-8.6086,0;-.4501,-7.6939,0;-.8543,-6.7793,0;-1.2585,-5.8646,0;4.3512,-1.9388,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-1.6627,-4.9499,0;.1725,-11.2453,0;-2.2592,1.2604,0;-.0785,-4.2498,0;1.7568,-10.5452,0;-.3784,-2.4308,0;2.7934,-3.8546,0;.5768,-12.16,0;-3.6796,-1.468,0;-3.0686,-2.8373,0;-2.7946,-.2513,0;2.2245,-.854,0;-.6911,-1.7838,0;1.001,-3.5988,0;3.7478,-.9976,0;4.7421,-.8913,0;4.1918,-.4473,0;4.9547,-2.88,0;3.9603,-2.9862,0;4.5106,-3.4303,0;.8157,-9.3211,0;-.099,-9.7254,0;.4115,-8.4065,0;-.5032,-8.8107,0;.0073,-7.4918,0;-.9074,-7.896,0;-.397,-6.5771,0;-1.3116,-6.9814,0;-.8012,-5.6625,0;-1.7158,-6.0667,0;4.8484,-1.8856,0;-.5015,2.0426,0;-2.1598,-4.8963,0;-.3246,-11.1917,0;-.583,-2.887,0;2.5895,-4.3111,0;.2817,-12.5637,0;
Duplicates	CHEMBL5190934
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190934.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190934.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190934.sdf