CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07013 (6356)

Formula C₂₂H₃₁N₃O₆S

MW 465.56

InChIKey RXFCFGLSOUOCEA-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 3.9008

PSA 133.42

MR 124.182

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.05107

PM7_Total_Energy_ev -5626.31685

PM7_Electronic_Energy_ev -49093.28183

PM7_Dipole_Debye 8.70488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.58

PM7_LUMO_Energy_ev 0.096

PM7_COSMO_Area_square_ang 471.36

PM7_COSMO_Volue_cubic_ang 551.53

PM7_Electron_Affinity_ev -0.096

PM7_Ionization_Energy_ev 8.58

PM7_Energy_Gap_ev 8.676

PM7_Global_Hardness_ev 4.338

PM7_Global_Softness_ev 0.23052097740894423

PM7_Chemical_Potential_ev -4.242

PM7_Electronigativity_ev 4.242

PM7_Back_Donation_Energy_ev -1.0845

PM7_Electrophilicity_ev 2.0740622406639004

OPENEYE_Name ~{tert}-butyl 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate

SMILES C(#CCNc1ccc(cc1)S(=O)(=O)CC2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)NO)C

Canonical_SMILES CC#CCNc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)NO

InChI 1/C22H31N3O6S/c1-5-6-13-23-17-7-9-18(10-8-17)32(29,30)16-22(19(26)24-28)11-14-25(15-12-22)20(27)31-21(2,3)4/h7-10,23,28H,11-16H2,1-4H3,(H,24,26)/f/h24H

InChI_3D 1S/C22H31N3O6S/c1-5-6-13-23-17-7-9-18(10-8-17)32(29,30)16-22(19(26)24-28)11-14-25(15-12-22)20(27)31-21(2,3)4/h7-10,23,28H,11-16H2,1-4H3,(H,24,26)

AuxInfo 1/1/N:16,17,18,19,1,2,3,4,5,6,11,12,20,13,14,21,7,8,9,10,22,15,24,25,23,26,27,30,28,29,31,32/E:(2,3,4)(7,8)(9,10)(11,12)(14,15)(29,30)/F:m/E:m/CRV:32.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;;;;;s11;s12;s9s11s12;s1;;;;s2;s15;s17s18s19;s10s13s14;s7s20;s9;d9;d10;;;s25;s10s22;s8s21d28d29;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;s30;/rC:-7.2954,-4.6649,0;-6.3104,-4.8376,0;-4.0441,-3.4779,0;-2.7139,-4.5919,0;-3.3987,-2.7073,0;-2.0686,-3.8212,0;-3.6984,-4.4163,0;-2.4077,-2.875,0;1.1236,-1.3417,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-8.2804,-4.4922,0;-.866,5.5104,0;.134,4.5104,0;-1.866,4.5104,0;-5.3255,-5.0103,0;-1.1236,-1.3417,0;-.866,4.5104,0;0,2.0104,0;-4.3405,-5.183,0;2.1086,-1.169,0;.7807,-2.281,0;.866,3.5104,0;-2.5323,-1.4663,0;-.999,-2.7504,0;2.7506,-1.9356,0;-.866,3.5104,0;-1.7656,-2.1083,0;-4.5367,-3.3923,0;-2.5432,-5.0618,0;-3.5716,-2.2381,0;-1.5763,-3.909,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-8.3667,-4.9847,0;-8.194,-3.9997,0;-8.7729,-4.4058,0;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;.134,5.0104,0;.634,4.5104,0;.134,4.0104,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;-5.4118,-5.5028,0;-5.2391,-4.5178,0;-.7402,-1.6627,0;-1.5069,-1.0206,0;-4.169,-5.6526,0;2.28,-.6993,0;3.2431,-1.8493,0;

Duplicates DB07013

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07013.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07013.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07013.sdf

Formula	C₂₂H₃₁N₃O₆S
MW	465.56
InChIKey	RXFCFGLSOUOCEA-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	3.9008
PSA	133.42
MR	124.182
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.05107
PM7_Total_Energy_ev	-5626.31685
PM7_Electronic_Energy_ev	-49093.28183
PM7_Dipole_Debye	8.70488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.58
PM7_LUMO_Energy_ev	0.096
PM7_COSMO_Area_square_ang	471.36
PM7_COSMO_Volue_cubic_ang	551.53
PM7_Electron_Affinity_ev	-0.096
PM7_Ionization_Energy_ev	8.58
PM7_Energy_Gap_ev	8.676
PM7_Global_Hardness_ev	4.338
PM7_Global_Softness_ev	0.23052097740894423
PM7_Chemical_Potential_ev	-4.242
PM7_Electronigativity_ev	4.242
PM7_Back_Donation_Energy_ev	-1.0845
PM7_Electrophilicity_ev	2.0740622406639004
OPENEYE_Name	~{tert}-butyl 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
SMILES	C(#CCNc1ccc(cc1)S(=O)(=O)CC2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)NO)C
Canonical_SMILES	CC#CCNc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)NO
InChI	1/C22H31N3O6S/c1-5-6-13-23-17-7-9-18(10-8-17)32(29,30)16-22(19(26)24-28)11-14-25(15-12-22)20(27)31-21(2,3)4/h7-10,23,28H,11-16H2,1-4H3,(H,24,26)/f/h24H
InChI_3D	1S/C22H31N3O6S/c1-5-6-13-23-17-7-9-18(10-8-17)32(29,30)16-22(19(26)24-28)11-14-25(15-12-22)20(27)31-21(2,3)4/h7-10,23,28H,11-16H2,1-4H3,(H,24,26)
AuxInfo	1/1/N:16,17,18,19,1,2,3,4,5,6,11,12,20,13,14,21,7,8,9,10,22,15,24,25,23,26,27,30,28,29,31,32/E:(2,3,4)(7,8)(9,10)(11,12)(14,15)(29,30)/F:m/E:m/CRV:32.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;;;;;s11;s12;s9s11s12;s1;;;;s2;s15;s17s18s19;s10s13s14;s7s20;s9;d9;d10;;;s25;s10s22;s8s21d28d29;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;s30;/rC:-7.2954,-4.6649,0;-6.3104,-4.8376,0;-4.0441,-3.4779,0;-2.7139,-4.5919,0;-3.3987,-2.7073,0;-2.0686,-3.8212,0;-3.6984,-4.4163,0;-2.4077,-2.875,0;1.1236,-1.3417,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-8.2804,-4.4922,0;-.866,5.5104,0;.134,4.5104,0;-1.866,4.5104,0;-5.3255,-5.0103,0;-1.1236,-1.3417,0;-.866,4.5104,0;0,2.0104,0;-4.3405,-5.183,0;2.1086,-1.169,0;.7807,-2.281,0;.866,3.5104,0;-2.5323,-1.4663,0;-.999,-2.7504,0;2.7506,-1.9356,0;-.866,3.5104,0;-1.7656,-2.1083,0;-4.5367,-3.3923,0;-2.5432,-5.0618,0;-3.5716,-2.2381,0;-1.5763,-3.909,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-8.3667,-4.9847,0;-8.194,-3.9997,0;-8.7729,-4.4058,0;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;.134,5.0104,0;.634,4.5104,0;.134,4.0104,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;-5.4118,-5.5028,0;-5.2391,-4.5178,0;-.7402,-1.6627,0;-1.5069,-1.0206,0;-4.169,-5.6526,0;2.28,-.6993,0;3.2431,-1.8493,0;
Duplicates	DB07013
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07013.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07013.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07013.sdf