CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189015 (103291)

Formula C₂₁H₂₇N₅O₅S

MW 461.54

InChIKey GZLIUWBDTXQVBY-TZNLQPBHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 3.3024

PSA 158.76

MR 116.464

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.84294

PM7_Total_Energy_ev -5529.03671

PM7_Electronic_Energy_ev -49819.36448

PM7_Dipole_Debye 6.33274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.732

PM7_LUMO_Energy_ev -1.302

PM7_COSMO_Area_square_ang 429.02

PM7_COSMO_Volue_cubic_ang 546.01

PM7_Electron_Affinity_ev 1.302

PM7_Ionization_Energy_ev 9.732

PM7_Energy_Gap_ev 8.43

PM7_Global_Hardness_ev 4.215

PM7_Global_Softness_ev 0.2372479240806643

PM7_Chemical_Potential_ev -5.517

PM7_Electronigativity_ev 5.517

PM7_Back_Donation_Energy_ev -1.05375

PM7_Electrophilicity_ev 3.6105918149466194

OPENEYE_Name ~{N}-[2-[4-[[(1~{S},3~{R})-3-hydroxycyclohexyl]carbamoylsulfamoyl]phenyl]ethyl]-5-methyl-pyrazine-2-carboxamide

SMILES c1cc(ccc1CCNC(=O)c2cnc(cn2)C)S(=O)(=O)NC(=O)NC3CCCC(C3)O

Canonical_SMILES O[C@@H]1CCC[C@@H](C1)NC(=O)NS(=O)(=O)c1ccc(cc1)CCNC(=O)c1ncc(nc1)C

InChI 1/C21H27N5O5S/c1-14-12-24-19(13-23-14)20(28)22-10-9-15-5-7-18(8-6-15)32(30,31)26-21(29)25-16-3-2-4-17(27)11-16/h5-8,12-13,16-17,27H,2-4,9-11H2,1H3,(H,22,28)(H2,25,26,29)/f/h22,25-26H

InChI_3D 1S/C21H27N5O5S/c1-14-12-24-19(13-23-14)20(28)22-10-9-15-5-7-18(8-6-15)32(30,31)26-21(29)25-16-3-2-4-17(27)11-16/h5-8,12-13,16-17,27H,2-4,9-11H2,1H3,(H,22,28)(H2,25,26,29)/t16-,17+/m0/s1

AuxInfo 1/1/N:19,13,14,15,1,2,3,4,20,21,16,6,5,10,7,17,18,8,9,11,12,24,23,22,25,26,31,27,28,29,30,32/E:(5,6)(7,8)(30,31)/F:m/E:m/CRV:32.6/rA:59cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s6;s9;;;s13;s13;;s14s16;s15s16;s10;s7;s20;d6s9;s5d10;s11s21;s12s17;s12;d11;d12;;;s18;s8s26d29d30;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;s26;s31;/rC:-3.4557,-4.0048,0;-4.3252,-2.5035,0;-4.3255,-4.5086,0;-5.1951,-3.0073,0;0,1.0051,0;1.7348,0,0;-3.46,-3.0048,0;-5.1996,-4.0124,0;;1.7348,1.0051,0;-.8653,-.5012,0;-6.9289,-6.0148,0;-8.0891,-9.9753,0;-7.4503,-9.2059,0;-9.0794,-9.8031,0;-8.7822,-8.0938,0;-7.7918,-8.266,0;-9.431,-8.8614,0;2.6023,1.5026,0;-2.5946,-2.5036,0;-1.7293,-2.0024,0;.8674,-.4976,0;.8674,1.5126,0;-.864,-1.5012,0;-7.7942,-6.516,0;-6.9303,-5.0148,0;-1.732,-.0024,0;-6.0622,-6.5136,0;-5.5638,-5.3789,0;-6.5661,-3.6483,0;-10.9427,-9.743,0;-6.0649,-4.5136,0;-3.0219,-4.2536,0;-4.3252,-2.0035,0;-4.3233,-5.0086,0;-5.6277,-2.7566,0;-.4337,1.2538,0;2.1675,-.2506,0;-7.655,-10.2235,0;-8.2585,-10.4457,0;-7.0176,-8.9553,0;-7.1276,-9.5878,0;-9.0773,-10.3031,0;-9.5713,-9.893,0;-9.2148,-7.8431,0;-8.6113,-7.6238,0;-7.2994,-8.179,0;-9.7525,-8.4785,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-2.8452,-2.0709,0;-2.344,-2.9363,0;-1.9799,-1.5697,0;-1.4787,-2.4351,0;-.4306,-1.7506,0;-8.2276,-6.2666,0;-7.3636,-4.7654,0;-11.3768,-9.4949,0;

Duplicates ChEBI189015

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189015.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189015.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189015.sdf

Formula	C₂₁H₂₇N₅O₅S
MW	461.54
InChIKey	GZLIUWBDTXQVBY-TZNLQPBHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	3.3024
PSA	158.76
MR	116.464
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.84294
PM7_Total_Energy_ev	-5529.03671
PM7_Electronic_Energy_ev	-49819.36448
PM7_Dipole_Debye	6.33274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.732
PM7_LUMO_Energy_ev	-1.302
PM7_COSMO_Area_square_ang	429.02
PM7_COSMO_Volue_cubic_ang	546.01
PM7_Electron_Affinity_ev	1.302
PM7_Ionization_Energy_ev	9.732
PM7_Energy_Gap_ev	8.43
PM7_Global_Hardness_ev	4.215
PM7_Global_Softness_ev	0.2372479240806643
PM7_Chemical_Potential_ev	-5.517
PM7_Electronigativity_ev	5.517
PM7_Back_Donation_Energy_ev	-1.05375
PM7_Electrophilicity_ev	3.6105918149466194
OPENEYE_Name	~{N}-[2-[4-[[(1~{S},3~{R})-3-hydroxycyclohexyl]carbamoylsulfamoyl]phenyl]ethyl]-5-methyl-pyrazine-2-carboxamide
SMILES	c1cc(ccc1CCNC(=O)c2cnc(cn2)C)S(=O)(=O)NC(=O)NC3CCCC(C3)O
Canonical_SMILES	O[C@@H]1CCC[C@@H](C1)NC(=O)NS(=O)(=O)c1ccc(cc1)CCNC(=O)c1ncc(nc1)C
InChI	1/C21H27N5O5S/c1-14-12-24-19(13-23-14)20(28)22-10-9-15-5-7-18(8-6-15)32(30,31)26-21(29)25-16-3-2-4-17(27)11-16/h5-8,12-13,16-17,27H,2-4,9-11H2,1H3,(H,22,28)(H2,25,26,29)/f/h22,25-26H
InChI_3D	1S/C21H27N5O5S/c1-14-12-24-19(13-23-14)20(28)22-10-9-15-5-7-18(8-6-15)32(30,31)26-21(29)25-16-3-2-4-17(27)11-16/h5-8,12-13,16-17,27H,2-4,9-11H2,1H3,(H,22,28)(H2,25,26,29)/t16-,17+/m0/s1
AuxInfo	1/1/N:19,13,14,15,1,2,3,4,20,21,16,6,5,10,7,17,18,8,9,11,12,24,23,22,25,26,31,27,28,29,30,32/E:(5,6)(7,8)(30,31)/F:m/E:m/CRV:32.6/rA:59cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s6;s9;;;s13;s13;;s14s16;s15s16;s10;s7;s20;d6s9;s5d10;s11s21;s12s17;s12;d11;d12;;;s18;s8s26d29d30;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;s26;s31;/rC:-3.4557,-4.0048,0;-4.3252,-2.5035,0;-4.3255,-4.5086,0;-5.1951,-3.0073,0;0,1.0051,0;1.7348,0,0;-3.46,-3.0048,0;-5.1996,-4.0124,0;;1.7348,1.0051,0;-.8653,-.5012,0;-6.9289,-6.0148,0;-8.0891,-9.9753,0;-7.4503,-9.2059,0;-9.0794,-9.8031,0;-8.7822,-8.0938,0;-7.7918,-8.266,0;-9.431,-8.8614,0;2.6023,1.5026,0;-2.5946,-2.5036,0;-1.7293,-2.0024,0;.8674,-.4976,0;.8674,1.5126,0;-.864,-1.5012,0;-7.7942,-6.516,0;-6.9303,-5.0148,0;-1.732,-.0024,0;-6.0622,-6.5136,0;-5.5638,-5.3789,0;-6.5661,-3.6483,0;-10.9427,-9.743,0;-6.0649,-4.5136,0;-3.0219,-4.2536,0;-4.3252,-2.0035,0;-4.3233,-5.0086,0;-5.6277,-2.7566,0;-.4337,1.2538,0;2.1675,-.2506,0;-7.655,-10.2235,0;-8.2585,-10.4457,0;-7.0176,-8.9553,0;-7.1276,-9.5878,0;-9.0773,-10.3031,0;-9.5713,-9.893,0;-9.2148,-7.8431,0;-8.6113,-7.6238,0;-7.2994,-8.179,0;-9.7525,-8.4785,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-2.8452,-2.0709,0;-2.344,-2.9363,0;-1.9799,-1.5697,0;-1.4787,-2.4351,0;-.4306,-1.7506,0;-8.2276,-6.2666,0;-7.3636,-4.7654,0;-11.3768,-9.4949,0;
Duplicates	ChEBI189015
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189015.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189015.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189015.sdf