CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193360 (2535846)

Formula C₂₁H₂₃N₃O₃S

MW 397.49

InChIKey OKEDSYBCCUZHHP-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 12

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.3

logP 5.0977

PSA 112.58

MR 109.846

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.46613

PM7_Total_Energy_ev -4508.59134

PM7_Electronic_Energy_ev -32507.1717

PM7_Dipole_Debye 5.32477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.251

PM7_LUMO_Energy_ev -1.474

PM7_COSMO_Area_square_ang 439.33

PM7_COSMO_Volue_cubic_ang 471.71

PM7_Electron_Affinity_ev 1.474

PM7_Ionization_Energy_ev 9.251

PM7_Energy_Gap_ev 7.777

PM7_Global_Hardness_ev 3.8885

PM7_Global_Softness_ev 0.25716857400025717

PM7_Chemical_Potential_ev -5.3625

PM7_Electronigativity_ev 5.3625

PM7_Back_Donation_Energy_ev -0.972125

PM7_Electrophilicity_ev 3.6976219943422914

OPENEYE_Name 7-[3-(5-phenyl-1,3,4-thiadiazol-2-yl)phenoxy]heptanehydroxamic acid

SMILES c1ccc(cc1)c2nnc(s2)c3cccc(c3)OCCCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCCOc1cccc(c1)c1nnc(s1)c1ccccc1

InChI 1/C21H23N3O3S/c25-19(24-26)13-6-1-2-7-14-27-18-12-8-11-17(15-18)21-23-22-20(28-21)16-9-4-3-5-10-16/h3-5,8-12,15,26H,1-2,6-7,13-14H2,(H,24,25)/f/h24H

InChI_3D 1S/C21H23N3O3S/c25-19(24-26)13-6-1-2-7-14-27-18-12-8-11-17(15-18)21-23-22-20(28-21)16-9-4-3-5-10-16/h3-5,8-12,15,26H,1-2,6-7,13-14H2,(H,24,25)

AuxInfo 1/1/N:18,19,1,2,3,17,20,4,5,6,7,8,16,21,9,10,11,12,15,13,14,22,23,24,25,26,27,28/E:(4,5)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s10;s11;;s15;s16;s17;s18;s19;s20;d13;d14s22;s15;d15;s24;s12s21;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s26;/rC:2.8644,.9263,0;2.6579,-.0522,0;2.1241,1.5986,0;-4.2674,-.0553,0;1.7015,-.3615,0;1.1676,1.2893,0;-3.3148,-.3598,0;-4.4782,.9276,0;-2.7818,1.2915,0;.9515,.3077,0;-2.571,.3086,0;-3.7365,1.6059,0;;-1.6198,0,0;-10.6076,4.7344,0;-9.656,4.4272,0;-8.7044,4.1199,0;-7.7528,3.8127,0;-6.8011,3.5054,0;-5.8495,3.1982,0;-4.8979,2.8909,0;-.3118,-.9518,0;-1.3133,-.9518,0;-11.3495,4.0639,0;-10.8174,5.7122,0;-12.3012,4.3711,0;-3.9462,2.5837,0;-.8125,.5908,0;3.3401,1.0801,0;3.0295,-.3868,0;2.2294,2.0874,0;-4.6379,-.3911,0;1.5983,-.8508,0;.7975,1.6255,0;-3.21,-.8486,0;-4.9545,1.0798,0;-2.4099,1.6256,0;-9.5024,4.903,0;-9.8096,3.9513,0;-8.5508,4.5957,0;-8.858,3.6441,0;-7.5991,4.2885,0;-7.9064,3.3369,0;-6.6475,3.9812,0;-6.9547,3.0296,0;-5.6959,3.674,0;-6.0031,2.7224,0;-4.7442,3.3668,0;-5.0515,2.4151,0;-11.2447,3.575,0;-12.6721,4.0359,0;

Duplicates CHEMBL5193360

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193360.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193360.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193360.sdf

Formula	C₂₁H₂₃N₃O₃S
MW	397.49
InChIKey	OKEDSYBCCUZHHP-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	12
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.3
logP	5.0977
PSA	112.58
MR	109.846
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.46613
PM7_Total_Energy_ev	-4508.59134
PM7_Electronic_Energy_ev	-32507.1717
PM7_Dipole_Debye	5.32477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.251
PM7_LUMO_Energy_ev	-1.474
PM7_COSMO_Area_square_ang	439.33
PM7_COSMO_Volue_cubic_ang	471.71
PM7_Electron_Affinity_ev	1.474
PM7_Ionization_Energy_ev	9.251
PM7_Energy_Gap_ev	7.777
PM7_Global_Hardness_ev	3.8885
PM7_Global_Softness_ev	0.25716857400025717
PM7_Chemical_Potential_ev	-5.3625
PM7_Electronigativity_ev	5.3625
PM7_Back_Donation_Energy_ev	-0.972125
PM7_Electrophilicity_ev	3.6976219943422914
OPENEYE_Name	7-[3-(5-phenyl-1,3,4-thiadiazol-2-yl)phenoxy]heptanehydroxamic acid
SMILES	c1ccc(cc1)c2nnc(s2)c3cccc(c3)OCCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCOc1cccc(c1)c1nnc(s1)c1ccccc1
InChI	1/C21H23N3O3S/c25-19(24-26)13-6-1-2-7-14-27-18-12-8-11-17(15-18)21-23-22-20(28-21)16-9-4-3-5-10-16/h3-5,8-12,15,26H,1-2,6-7,13-14H2,(H,24,25)/f/h24H
InChI_3D	1S/C21H23N3O3S/c25-19(24-26)13-6-1-2-7-14-27-18-12-8-11-17(15-18)21-23-22-20(28-21)16-9-4-3-5-10-16/h3-5,8-12,15,26H,1-2,6-7,13-14H2,(H,24,25)
AuxInfo	1/1/N:18,19,1,2,3,17,20,4,5,6,7,8,16,21,9,10,11,12,15,13,14,22,23,24,25,26,27,28/E:(4,5)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s10;s11;;s15;s16;s17;s18;s19;s20;d13;d14s22;s15;d15;s24;s12s21;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s26;/rC:2.8644,.9263,0;2.6579,-.0522,0;2.1241,1.5986,0;-4.2674,-.0553,0;1.7015,-.3615,0;1.1676,1.2893,0;-3.3148,-.3598,0;-4.4782,.9276,0;-2.7818,1.2915,0;.9515,.3077,0;-2.571,.3086,0;-3.7365,1.6059,0;;-1.6198,0,0;-10.6076,4.7344,0;-9.656,4.4272,0;-8.7044,4.1199,0;-7.7528,3.8127,0;-6.8011,3.5054,0;-5.8495,3.1982,0;-4.8979,2.8909,0;-.3118,-.9518,0;-1.3133,-.9518,0;-11.3495,4.0639,0;-10.8174,5.7122,0;-12.3012,4.3711,0;-3.9462,2.5837,0;-.8125,.5908,0;3.3401,1.0801,0;3.0295,-.3868,0;2.2294,2.0874,0;-4.6379,-.3911,0;1.5983,-.8508,0;.7975,1.6255,0;-3.21,-.8486,0;-4.9545,1.0798,0;-2.4099,1.6256,0;-9.5024,4.903,0;-9.8096,3.9513,0;-8.5508,4.5957,0;-8.858,3.6441,0;-7.5991,4.2885,0;-7.9064,3.3369,0;-6.6475,3.9812,0;-6.9547,3.0296,0;-5.6959,3.674,0;-6.0031,2.7224,0;-4.7442,3.3668,0;-5.0515,2.4151,0;-11.2447,3.575,0;-12.6721,4.0359,0;
Duplicates	CHEMBL5193360
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193360.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193360.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193360.sdf