CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106988_s0_p0 (7419)

Formula C₂₂H₃₂N₄O₄S

MW 448.58

InChIKey DPGCELIZFJGYEU-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 2.8731

PSA 121.19

MR 125.666

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.11912

PM7_Total_Energy_ev -5237.78354

PM7_Electronic_Energy_ev -48722.03397

PM7_Dipole_Debye 6.75373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.32

PM7_LUMO_Energy_ev -0.293

PM7_COSMO_Area_square_ang 425.49

PM7_COSMO_Volue_cubic_ang 536.11

PM7_Electron_Affinity_ev 0.293

PM7_Ionization_Energy_ev 9.32

PM7_Energy_Gap_ev 9.027

PM7_Global_Hardness_ev 4.5135

PM7_Global_Softness_ev 0.2215575495735017

PM7_Chemical_Potential_ev -4.8065

PM7_Electronigativity_ev 4.8065

PM7_Back_Donation_Energy_ev -1.128375

PM7_Electrophilicity_ev 2.5592602470366677

OPENEYE_Name (2~{S},6~{R},8~{a}~{S})-~{N}-[(4-aminocyclohexyl)methyl]-2-benzylsulfonyl-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)N

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

InChI 1/C22H32N4O4S/c23-18-8-6-16(7-9-18)12-24-22(28)20-11-10-19-13-25(14-21(27)26(19)20)31(29,30)15-17-4-2-1-3-5-17/h1-5,16,18-20H,6-15,23H2,(H,24,28)/f/h24H

InChI_3D 1S/C22H32N4O4S/c23-18-8-6-16(7-9-18)12-24-22(28)20-11-10-19-13-25(14-21(27)26(19)20)31(29,30)15-17-4-2-1-3-5-17/h1-5,16,18-20H,6-15,23H2,(H,24,28)/t16-,18+,19-,20+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,11,12,14,15,13,10,22,16,9,21,18,6,20,19,17,7,8,25,26,24,23,27,28,29,30,31/E:(2,3)(4,5)(6,7)(8,9)(29,30)/F:m/E:m/CRV:31.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;;;s10;s11;s12;;s8s10;s11s12;s13s16;s14s15;s6;s18;s7s17s19;s9s16;s20;s8s22;d7;d8;;;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;s25;s26;/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;7.5763,-3.7326,0;5.9465,-4.3275,0;2.6938,1.3168,0;7.921,-4.6769,0;6.2912,-5.2718,0;.868,1.5137,0;2.6938,-.3126,0;6.5908,-3.5627,0;1.736,1.0058,0;7.2802,-5.4513,0;-1.735,2.0008,0;5.0753,-2.6877,0;1.736,-.0013,0;0,1.0058,0;8.7982,-6.3219,0;4.2093,-2.1877,0;.8674,-1.4979,0;5.0754,-.6877,0;-.37,2.3708,0;-1.365,.6358,0;-.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;7.5749,-3.2326,0;8.0685,-3.6449,0;5.5135,-4.5775,0;5.6255,-3.9442,0;2.4905,1.7736,0;3.1268,1.5668,0;8.3533,-4.4256,0;8.2442,-5.0583,0;6.2897,-5.7718,0;5.7987,-5.3581,0;.5459,1.8961,0;1.1901,1.8961,0;2.4904,-.7694,0;6.7609,-3.0926,0;1.3023,.7571,0;7.1087,-5.9209,0;-1.4862,2.4345,0;-1.9837,1.567,0;5.3253,-2.2547,0;4.8253,-3.1207,0;9.2305,-6.0706,0;8.7997,-6.8219,0;3.7763,-2.4376,0;

Duplicates CHEMBL106988_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106988_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106988_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106988_s0_p0.sdf

Formula	C₂₂H₃₂N₄O₄S
MW	448.58
InChIKey	DPGCELIZFJGYEU-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	2.8731
PSA	121.19
MR	125.666
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.11912
PM7_Total_Energy_ev	-5237.78354
PM7_Electronic_Energy_ev	-48722.03397
PM7_Dipole_Debye	6.75373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.32
PM7_LUMO_Energy_ev	-0.293
PM7_COSMO_Area_square_ang	425.49
PM7_COSMO_Volue_cubic_ang	536.11
PM7_Electron_Affinity_ev	0.293
PM7_Ionization_Energy_ev	9.32
PM7_Energy_Gap_ev	9.027
PM7_Global_Hardness_ev	4.5135
PM7_Global_Softness_ev	0.2215575495735017
PM7_Chemical_Potential_ev	-4.8065
PM7_Electronigativity_ev	4.8065
PM7_Back_Donation_Energy_ev	-1.128375
PM7_Electrophilicity_ev	2.5592602470366677
OPENEYE_Name	(2~{S},6~{R},8~{a}~{S})-~{N}-[(4-aminocyclohexyl)methyl]-2-benzylsulfonyl-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)N
Canonical_SMILES	N[C@@H]1CC[C@@H](CC1)CNC(=O)[C@H]1CC[C@@H]2N1C(=O)CN(C2)S(=O)(=O)Cc1ccccc1
InChI	1/C22H32N4O4S/c23-18-8-6-16(7-9-18)12-24-22(28)20-11-10-19-13-25(14-21(27)26(19)20)31(29,30)15-17-4-2-1-3-5-17/h1-5,16,18-20H,6-15,23H2,(H,24,28)/f/h24H
InChI_3D	1S/C22H32N4O4S/c23-18-8-6-16(7-9-18)12-24-22(28)20-11-10-19-13-25(14-21(27)26(19)20)31(29,30)15-17-4-2-1-3-5-17/h1-5,16,18-20H,6-15,23H2,(H,24,28)/t16-,18+,19-,20+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,11,12,14,15,13,10,22,16,9,21,18,6,20,19,17,7,8,25,26,24,23,27,28,29,30,31/E:(2,3)(4,5)(6,7)(8,9)(29,30)/F:m/E:m/CRV:31.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;;;s10;s11;s12;;s8s10;s11s12;s13s16;s14s15;s6;s18;s7s17s19;s9s16;s20;s8s22;d7;d8;;;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;s25;s26;/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;7.5763,-3.7326,0;5.9465,-4.3275,0;2.6938,1.3168,0;7.921,-4.6769,0;6.2912,-5.2718,0;.868,1.5137,0;2.6938,-.3126,0;6.5908,-3.5627,0;1.736,1.0058,0;7.2802,-5.4513,0;-1.735,2.0008,0;5.0753,-2.6877,0;1.736,-.0013,0;0,1.0058,0;8.7982,-6.3219,0;4.2093,-2.1877,0;.8674,-1.4979,0;5.0754,-.6877,0;-.37,2.3708,0;-1.365,.6358,0;-.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;7.5749,-3.2326,0;8.0685,-3.6449,0;5.5135,-4.5775,0;5.6255,-3.9442,0;2.4905,1.7736,0;3.1268,1.5668,0;8.3533,-4.4256,0;8.2442,-5.0583,0;6.2897,-5.7718,0;5.7987,-5.3581,0;.5459,1.8961,0;1.1901,1.8961,0;2.4904,-.7694,0;6.7609,-3.0926,0;1.3023,.7571,0;7.1087,-5.9209,0;-1.4862,2.4345,0;-1.9837,1.567,0;5.3253,-2.2547,0;4.8253,-3.1207,0;9.2305,-6.0706,0;8.7997,-6.8219,0;3.7763,-2.4376,0;
Duplicates	CHEMBL106988_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106988_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106988_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106988_s0_p0.sdf