CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110784 (11670)

Formula C₂₂H₃₂N₄O₅S

MW 464.58

InChIKey OPYSADMSOVIUOU-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 2.5838

PSA 127.43

MR 126.49

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.54115

PM7_Total_Energy_ev -5531.9989

PM7_Electronic_Energy_ev -50033.01836

PM7_Dipole_Debye 7.16308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.468

PM7_LUMO_Energy_ev -0.339

PM7_COSMO_Area_square_ang 457.18

PM7_COSMO_Volue_cubic_ang 550.59

PM7_Electron_Affinity_ev 0.339

PM7_Ionization_Energy_ev 9.468

PM7_Energy_Gap_ev 9.129

PM7_Global_Hardness_ev 4.5645

PM7_Global_Softness_ev 0.21908204622631175

PM7_Chemical_Potential_ev -4.9035

PM7_Electronigativity_ev 4.9035

PM7_Back_Donation_Energy_ev -1.141125

PM7_Electrophilicity_ev 2.633838563917187

OPENEYE_Name (2~{R},6~{S},8~{a}~{S})-2-benzylsulfonyl-~{N}-[[4-(hydroxyamino)cyclohexyl]methyl]-4-oxo-1,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide

SMILES c1ccc(cc1)CS(=O)(=O)N2CC(=O)N3C(CCC3C2)C(=O)NCC4CCC(CC4)NO

Canonical_SMILES ON[C@@H]1CC[C@H](CC1)CNC(=O)[C@@H]1CC[C@@H]2N1C(=O)CN(C2)S(=O)(=O)Cc1ccccc1

InChI 1/C22H32N4O5S/c27-21-14-25(32(30,31)15-17-4-2-1-3-5-17)13-19-10-11-20(26(19)21)22(28)23-12-16-6-8-18(24-29)9-7-16/h1-5,16,18-20,24,29H,6-15H2,(H,23,28)/f/h23H

InChI_3D 1S/C22H32N4O5S/c27-21-14-25(32(30,31)15-17-4-2-1-3-5-17)13-19-10-11-20(26(19)21)22(28)23-12-16-6-8-18(24-29)9-7-16/h1-5,16,18-20,24,29H,6-15H2,(H,23,28)/t16-,18-,19-,20-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,11,12,14,15,13,10,22,16,9,21,18,6,20,19,17,7,8,25,26,24,23,27,28,31,29,30,32/E:(2,3)(4,5)(6,7)(8,9)(30,31)/F:m/E:m/CRV:32.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;;;s10;s11;s12;;s8s10;s11s12;s13s16;s14s15;s6;s18;s7s17s19;s9s16;s8s22;s20;d7;d8;;;s26;s21s24d29d30;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s22;s25;s26;s31;/rC:-4.3464,3.4984,0;-3.4833,4.0034,0;-4.3464,2.4983,0;-2.6113,3.5033,0;-3.4744,1.9983,0;-2.6024,2.4982,0;.868,-.4979,0;4.2093,-1.1877,0;;3.2858,.5022,0;7.2306,-4.3313,0;6.931,-2.6224,0;2.6938,1.3168,0;8.2207,-4.1578,0;7.9211,-2.4488,0;.868,1.5137,0;2.6938,-.3126,0;6.5908,-3.5627,0;1.736,1.0058,0;8.571,-3.2156,0;-1.735,2.0008,0;5.0753,-2.6877,0;1.736,-.0013,0;0,1.0058,0;4.2093,-2.1877,0;10.0839,-4.0951,0;.8674,-1.4979,0;5.0754,-.6877,0;-.37,2.3708,0;-1.365,.6358,0;10.081,-5.0951,0;-.8675,1.5033,0;-4.7801,3.7471,0;-3.4855,4.5034,0;-4.779,2.2477,0;-2.1797,3.7559,0;-3.4744,1.4983,0;-.1701,-.4702,0;-.4925,.0864,0;3.6573,.8368,0;3.6574,.1676,0;6.7969,-4.58,0;7.4007,-4.8015,0;6.9311,-2.1224,0;6.4386,-2.536,0;2.4905,1.7736,0;3.1268,1.5668,0;8.2192,-4.6578,0;8.7127,-4.247,0;8.3534,-2.1975,0;7.7497,-1.9791,0;.5459,1.8961,0;1.1901,1.8961,0;2.4904,-.7694,0;6.2686,-3.9451,0;1.3023,.7571,0;8.892,-2.8323,0;-1.4862,2.4345,0;-1.9837,1.567,0;5.3253,-2.2547,0;4.8253,-3.1207,0;3.7763,-2.4376,0;10.5177,-3.8464,0;10.5132,-5.3464,0;

Duplicates CHEMBL110784

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110784.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110784.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110784.sdf

Formula	C₂₂H₃₂N₄O₅S
MW	464.58
InChIKey	OPYSADMSOVIUOU-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	2.5838
PSA	127.43
MR	126.49
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.54115
PM7_Total_Energy_ev	-5531.9989
PM7_Electronic_Energy_ev	-50033.01836
PM7_Dipole_Debye	7.16308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.468
PM7_LUMO_Energy_ev	-0.339
PM7_COSMO_Area_square_ang	457.18
PM7_COSMO_Volue_cubic_ang	550.59
PM7_Electron_Affinity_ev	0.339
PM7_Ionization_Energy_ev	9.468
PM7_Energy_Gap_ev	9.129
PM7_Global_Hardness_ev	4.5645
PM7_Global_Softness_ev	0.21908204622631175
PM7_Chemical_Potential_ev	-4.9035
PM7_Electronigativity_ev	4.9035
PM7_Back_Donation_Energy_ev	-1.141125
PM7_Electrophilicity_ev	2.633838563917187
OPENEYE_Name	(2~{R},6~{S},8~{a}~{S})-2-benzylsulfonyl-~{N}-[[4-(hydroxyamino)cyclohexyl]methyl]-4-oxo-1,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
SMILES	c1ccc(cc1)CS(=O)(=O)N2CC(=O)N3C(CCC3C2)C(=O)NCC4CCC(CC4)NO
Canonical_SMILES	ON[C@@H]1CC[C@H](CC1)CNC(=O)[C@@H]1CC[C@@H]2N1C(=O)CN(C2)S(=O)(=O)Cc1ccccc1
InChI	1/C22H32N4O5S/c27-21-14-25(32(30,31)15-17-4-2-1-3-5-17)13-19-10-11-20(26(19)21)22(28)23-12-16-6-8-18(24-29)9-7-16/h1-5,16,18-20,24,29H,6-15H2,(H,23,28)/f/h23H
InChI_3D	1S/C22H32N4O5S/c27-21-14-25(32(30,31)15-17-4-2-1-3-5-17)13-19-10-11-20(26(19)21)22(28)23-12-16-6-8-18(24-29)9-7-16/h1-5,16,18-20,24,29H,6-15H2,(H,23,28)/t16-,18-,19-,20-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,11,12,14,15,13,10,22,16,9,21,18,6,20,19,17,7,8,25,26,24,23,27,28,31,29,30,32/E:(2,3)(4,5)(6,7)(8,9)(30,31)/F:m/E:m/CRV:32.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;;;s10;s11;s12;;s8s10;s11s12;s13s16;s14s15;s6;s18;s7s17s19;s9s16;s8s22;s20;d7;d8;;;s26;s21s24d29d30;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s22;s25;s26;s31;/rC:-4.3464,3.4984,0;-3.4833,4.0034,0;-4.3464,2.4983,0;-2.6113,3.5033,0;-3.4744,1.9983,0;-2.6024,2.4982,0;.868,-.4979,0;4.2093,-1.1877,0;;3.2858,.5022,0;7.2306,-4.3313,0;6.931,-2.6224,0;2.6938,1.3168,0;8.2207,-4.1578,0;7.9211,-2.4488,0;.868,1.5137,0;2.6938,-.3126,0;6.5908,-3.5627,0;1.736,1.0058,0;8.571,-3.2156,0;-1.735,2.0008,0;5.0753,-2.6877,0;1.736,-.0013,0;0,1.0058,0;4.2093,-2.1877,0;10.0839,-4.0951,0;.8674,-1.4979,0;5.0754,-.6877,0;-.37,2.3708,0;-1.365,.6358,0;10.081,-5.0951,0;-.8675,1.5033,0;-4.7801,3.7471,0;-3.4855,4.5034,0;-4.779,2.2477,0;-2.1797,3.7559,0;-3.4744,1.4983,0;-.1701,-.4702,0;-.4925,.0864,0;3.6573,.8368,0;3.6574,.1676,0;6.7969,-4.58,0;7.4007,-4.8015,0;6.9311,-2.1224,0;6.4386,-2.536,0;2.4905,1.7736,0;3.1268,1.5668,0;8.2192,-4.6578,0;8.7127,-4.247,0;8.3534,-2.1975,0;7.7497,-1.9791,0;.5459,1.8961,0;1.1901,1.8961,0;2.4904,-.7694,0;6.2686,-3.9451,0;1.3023,.7571,0;8.892,-2.8323,0;-1.4862,2.4345,0;-1.9837,1.567,0;5.3253,-2.2547,0;4.8253,-3.1207,0;3.7763,-2.4376,0;10.5177,-3.8464,0;10.5132,-5.3464,0;
Duplicates	CHEMBL110784
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110784.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110784.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110784.sdf