CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110814_s0_p7 (11709)

Formula C₂₂H₃₃N₆O₄S

MW 477.6

InChIKey VCLYWQCHJOKUFP-PRIZZBNJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.69

logP 2.2129

PSA 150.45

MR 137.03

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.17951

PM7_Total_Energy_ev -5617.25433

PM7_Electronic_Energy_ev -51040.96043

PM7_Dipole_Debye 35.20627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.831

PM7_LUMO_Energy_ev -3.901

PM7_COSMO_Area_square_ang 469.32

PM7_COSMO_Volue_cubic_ang 563.94

PM7_Electron_Affinity_ev 3.901

PM7_Ionization_Energy_ev 10.831

PM7_Energy_Gap_ev 6.93

PM7_Global_Hardness_ev 3.465

PM7_Global_Softness_ev 0.2886002886002886

PM7_Chemical_Potential_ev -7.366

PM7_Electronigativity_ev 7.366

PM7_Back_Donation_Energy_ev -0.86625

PM7_Electrophilicity_ev 7.8294308802308805

OPENEYE_Name [[4-[[[(2~{S},6~{S},8~{a}~{S})-2-benzylsulfonyl-4-oxo-1,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]amino]methyl]-1-piperidyl]-amino-methylene]ammonium

SMILES c1ccc(cc1)CS(=O)(=O)N2CC(=O)N3C(CCC3C2)C(=O)NCC4CCN(CC4)C(=[NH2+])N

Canonical_SMILES O=C([C@@H]1CC[C@@H]2N1C(=O)CN(C2)S(=O)(=O)Cc1ccccc1)NCC1CCN(CC1)C(=[NH2])N

InChI 1/C22H32N6O4S/c23-22(24)26-10-8-16(9-11-26)12-25-21(30)19-7-6-18-13-27(14-20(29)28(18)19)33(31,32)15-17-4-2-1-3-5-17/h1-5,16,18-19H,6-15H2,(H3,23,24)(H,25,30)/p+1/fC22H33N6O4S/h25H,23-24H2/q+1

InChI_3D 1S/C22H33N6O4S/c23-22(24)26-10-8-16(9-11-26)12-25-21(30)19-7-6-18-13-27(14-20(29)28(18)19)33(31,32)15-17-4-2-1-3-5-17/h1-5,16,18-19H,6-15,23-24H2,(H,25,30)/t18-,19-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,12,11,13,14,15,16,22,17,10,21,19,6,20,18,7,8,9,23,27,28,25,26,24,29,30,31,32,33/E:(2,3)(4,5)(8,9)(10,11)(23,24)(31,32)/F:m/E:m/CRV:33.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;;s11;;;s13;s14;;s8s11;s13s14;s12s17;s6;s19;d9;s7s18s20;s9s15s16;s10s17;s9;s8s22;d7;d8;;;s21s26d31d32;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;s23;s27;s27;s28;s23;/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;7.623,-6.3906,0;;3.2858,.5022,0;2.6938,1.3168,0;5.9465,-4.3275,0;7.5763,-3.7326,0;6.2912,-5.2718,0;7.921,-4.6769,0;.868,1.5137,0;2.6938,-.3126,0;6.5908,-3.5627,0;1.736,1.0058,0;-1.735,2.0008,0;5.0753,-2.6877,0;8.608,-6.5634,0;1.736,-.0013,0;7.2802,-5.4513,0;0,1.0058,0;6.981,-7.1573,0;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;2.4905,1.7736,0;3.1268,1.5668,0;5.6255,-3.9442,0;5.5135,-4.5775,0;8.0685,-3.6449,0;7.5749,-3.2326,0;5.7987,-5.3581,0;6.2897,-5.7718,0;8.2442,-5.0583,0;8.3533,-4.4256,0;.5459,1.8961,0;1.1901,1.8961,0;2.4904,-.7694,0;6.7609,-3.0926,0;1.3023,.7571,0;-1.4862,2.4345,0;-1.9837,1.567,0;5.3253,-2.2547,0;4.8253,-3.1207,0;8.7795,-7.0331,0;6.4885,-7.0709,0;7.1524,-7.627,0;3.7763,-2.4376,0;8.9291,-6.18,0;

Duplicates CHEMBL110814_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110814_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110814_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110814_s0_p7.sdf

Formula	C₂₂H₃₃N₆O₄S
MW	477.6
InChIKey	VCLYWQCHJOKUFP-PRIZZBNJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.69
logP	2.2129
PSA	150.45
MR	137.03
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.17951
PM7_Total_Energy_ev	-5617.25433
PM7_Electronic_Energy_ev	-51040.96043
PM7_Dipole_Debye	35.20627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.831
PM7_LUMO_Energy_ev	-3.901
PM7_COSMO_Area_square_ang	469.32
PM7_COSMO_Volue_cubic_ang	563.94
PM7_Electron_Affinity_ev	3.901
PM7_Ionization_Energy_ev	10.831
PM7_Energy_Gap_ev	6.93
PM7_Global_Hardness_ev	3.465
PM7_Global_Softness_ev	0.2886002886002886
PM7_Chemical_Potential_ev	-7.366
PM7_Electronigativity_ev	7.366
PM7_Back_Donation_Energy_ev	-0.86625
PM7_Electrophilicity_ev	7.8294308802308805
OPENEYE_Name	[[4-[[[(2~{S},6~{S},8~{a}~{S})-2-benzylsulfonyl-4-oxo-1,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]amino]methyl]-1-piperidyl]-amino-methylene]ammonium
SMILES	c1ccc(cc1)CS(=O)(=O)N2CC(=O)N3C(CCC3C2)C(=O)NCC4CCN(CC4)C(=[NH2+])N
Canonical_SMILES	O=C([C@@H]1CC[C@@H]2N1C(=O)CN(C2)S(=O)(=O)Cc1ccccc1)NCC1CCN(CC1)C(=[NH2])N
InChI	1/C22H32N6O4S/c23-22(24)26-10-8-16(9-11-26)12-25-21(30)19-7-6-18-13-27(14-20(29)28(18)19)33(31,32)15-17-4-2-1-3-5-17/h1-5,16,18-19H,6-15H2,(H3,23,24)(H,25,30)/p+1/fC22H33N6O4S/h25H,23-24H2/q+1
InChI_3D	1S/C22H33N6O4S/c23-22(24)26-10-8-16(9-11-26)12-25-21(30)19-7-6-18-13-27(14-20(29)28(18)19)33(31,32)15-17-4-2-1-3-5-17/h1-5,16,18-19H,6-15,23-24H2,(H,25,30)/t18-,19-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,12,11,13,14,15,16,22,17,10,21,19,6,20,18,7,8,9,23,27,28,25,26,24,29,30,31,32,33/E:(2,3)(4,5)(8,9)(10,11)(23,24)(31,32)/F:m/E:m/CRV:33.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;;s11;;;s13;s14;;s8s11;s13s14;s12s17;s6;s19;d9;s7s18s20;s9s15s16;s10s17;s9;s8s22;d7;d8;;;s21s26d31d32;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;s23;s27;s27;s28;s23;/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;7.623,-6.3906,0;;3.2858,.5022,0;2.6938,1.3168,0;5.9465,-4.3275,0;7.5763,-3.7326,0;6.2912,-5.2718,0;7.921,-4.6769,0;.868,1.5137,0;2.6938,-.3126,0;6.5908,-3.5627,0;1.736,1.0058,0;-1.735,2.0008,0;5.0753,-2.6877,0;8.608,-6.5634,0;1.736,-.0013,0;7.2802,-5.4513,0;0,1.0058,0;6.981,-7.1573,0;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;2.4905,1.7736,0;3.1268,1.5668,0;5.6255,-3.9442,0;5.5135,-4.5775,0;8.0685,-3.6449,0;7.5749,-3.2326,0;5.7987,-5.3581,0;6.2897,-5.7718,0;8.2442,-5.0583,0;8.3533,-4.4256,0;.5459,1.8961,0;1.1901,1.8961,0;2.4904,-.7694,0;6.7609,-3.0926,0;1.3023,.7571,0;-1.4862,2.4345,0;-1.9837,1.567,0;5.3253,-2.2547,0;4.8253,-3.1207,0;8.7795,-7.0331,0;6.4885,-7.0709,0;7.1524,-7.627,0;3.7763,-2.4376,0;8.9291,-6.18,0;
Duplicates	CHEMBL110814_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110814_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110814_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110814_s0_p7.sdf