CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111357_p0_t0 (12360)

Formula C₂₁H₃₃N₅O₄S

MW 451.58

InChIKey QXBKUNXPKSEIGE-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 1

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 4.14

logP 6.2328

PSA 141.16

MR 121.361

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.41887

PM7_Total_Energy_ev -5311.66199

PM7_Electronic_Energy_ev -51378.91924

PM7_Dipole_Debye 13.02327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.301

PM7_LUMO_Energy_ev -0.936

PM7_COSMO_Area_square_ang 417.02

PM7_COSMO_Volue_cubic_ang 540.17

PM7_Electron_Affinity_ev 0.936

PM7_Ionization_Energy_ev 9.301

PM7_Energy_Gap_ev 8.365

PM7_Global_Hardness_ev 4.1825

PM7_Global_Softness_ev 0.2390914524805738

PM7_Chemical_Potential_ev -5.1185

PM7_Electronigativity_ev 5.1185

PM7_Back_Donation_Energy_ev -1.045625

PM7_Electrophilicity_ev 3.13198353257621

OPENEYE_Name ~{N}-[(~{E})-1-(cyclohexylamino)-2-nitro-vinyl]-4-(cyclooctylamino)pyridine-3-sulfonamide

SMILES c1cncc(c1NC2CCCCCCC2)S(=O)(=O)NC(=C[N+](=O)[O-])NC3CCCCC3

Canonical_SMILES O[N](=O)/C=C(/NS(=O)(=O)c1cnccc1NC1CCCCCCC1)NC1CCCCC1

InChI 1/C21H33N5O4S/c27-26(28)16-21(24-18-11-7-4-8-12-18)25-31(29,30)20-15-22-14-13-19(20)23-17-9-5-2-1-3-6-10-17/h13-18,24-25H,1-12H2,(H,22,23)/f/h23H

InChI_3D 1S/C21H34N5O4S/c27-26(28)16-21(24-18-11-7-4-8-12-18)25-31(29,30)20-15-22-14-13-19(20)23-17-9-5-2-1-3-6-10-17/h13-18,24-25H,1-12H2,(H,22,23)(H,27,28)/b21-16+

AuxInfo 1/1/N:8,9,10,11,12,13,14,15,16,17,18,19,1,2,3,6,20,21,4,5,7,22,23,24,25,26,27,28,29,30,31/E:(2,3)(5,6)(7,8)(9,10)(11,12)(27,28)(29,30)/F:m/E:m/CRV:26.5,31.6/rA:64nCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;w6;;s8;s8;;s9;s10;s11;s11;s12;s13;s14;s15;s16s17;s18s19;s2d3;s4s20;s7s21;s7;s6;s26;d26;;;s5s25d29d30;s1;s2;s3;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s24;s25;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;4.3301,-.5075,0;3.4648,-.0063,0;-2.5343,-5.0384,0;-1.5257,-5.0405,0;-3.2445,-4.3273,0;5.6697,3.756,0;-.8111,-4.3339,0;-3.2387,-3.3223,0;4.6845,3.5847,0;6.3152,2.9922,0;-.8052,-3.3288,0;-2.5241,-2.6157,0;4.3412,2.64,0;5.9718,2.0474,0;-1.5155,-2.625,0;4.9831,1.8665,0;0,2.0104,0;0,-1.75,0;3.4663,.9937,0;2.5981,-.505,0;4.3287,-1.5075,0;5.194,-2.0088,0;3.4619,-2.0063,0;1.2315,-.8691,0;2.2341,.8615,0;1.7328,-.0038,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7635,-.2582,0;-2.9676,-5.2879,0;-2.4057,-5.5216,0;-1.6567,-5.523,0;-1.0938,-5.2924,0;-3.7269,-4.1959,0;-3.4955,-4.7597,0;6.1024,4.0067,0;5.4989,4.226,0;-.5635,-4.7683,0;-.3274,-4.2072,0;-3.4862,-2.8878,0;-3.7224,-3.4489,0;4.6852,4.0847,0;4.1921,3.6718,0;6.7485,2.7428,0;6.6356,3.376,0;-.3225,-3.4593,0;-.5557,-2.8955,0;-2.3908,-2.1338,0;-2.9553,-2.3627,0;3.9085,2.8906,0;4.0185,2.2581,0;5.9741,1.5474,0;6.4645,1.9618,0;-1.6427,-2.1414,0;5.1553,1.3971,0;.433,-2,0;3.0336,1.2444,0;2.5974,-1.005,0;

Duplicates CHEMBL111357_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111357_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111357_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111357_p0_t0.sdf

Formula	C₂₁H₃₃N₅O₄S
MW	451.58
InChIKey	QXBKUNXPKSEIGE-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	1
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	4.14
logP	6.2328
PSA	141.16
MR	121.361
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.41887
PM7_Total_Energy_ev	-5311.66199
PM7_Electronic_Energy_ev	-51378.91924
PM7_Dipole_Debye	13.02327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.301
PM7_LUMO_Energy_ev	-0.936
PM7_COSMO_Area_square_ang	417.02
PM7_COSMO_Volue_cubic_ang	540.17
PM7_Electron_Affinity_ev	0.936
PM7_Ionization_Energy_ev	9.301
PM7_Energy_Gap_ev	8.365
PM7_Global_Hardness_ev	4.1825
PM7_Global_Softness_ev	0.2390914524805738
PM7_Chemical_Potential_ev	-5.1185
PM7_Electronigativity_ev	5.1185
PM7_Back_Donation_Energy_ev	-1.045625
PM7_Electrophilicity_ev	3.13198353257621
OPENEYE_Name	~{N}-[(~{E})-1-(cyclohexylamino)-2-nitro-vinyl]-4-(cyclooctylamino)pyridine-3-sulfonamide
SMILES	c1cncc(c1NC2CCCCCCC2)S(=O)(=O)NC(=C[N+](=O)[O-])NC3CCCCC3
Canonical_SMILES	O[N](=O)/C=C(/NS(=O)(=O)c1cnccc1NC1CCCCCCC1)NC1CCCCC1
InChI	1/C21H33N5O4S/c27-26(28)16-21(24-18-11-7-4-8-12-18)25-31(29,30)20-15-22-14-13-19(20)23-17-9-5-2-1-3-6-10-17/h13-18,24-25H,1-12H2,(H,22,23)/f/h23H
InChI_3D	1S/C21H34N5O4S/c27-26(28)16-21(24-18-11-7-4-8-12-18)25-31(29,30)20-15-22-14-13-19(20)23-17-9-5-2-1-3-6-10-17/h13-18,24-25H,1-12H2,(H,22,23)(H,27,28)/b21-16+
AuxInfo	1/1/N:8,9,10,11,12,13,14,15,16,17,18,19,1,2,3,6,20,21,4,5,7,22,23,24,25,26,27,28,29,30,31/E:(2,3)(5,6)(7,8)(9,10)(11,12)(27,28)(29,30)/F:m/E:m/CRV:26.5,31.6/rA:64nCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;w6;;s8;s8;;s9;s10;s11;s11;s12;s13;s14;s15;s16s17;s18s19;s2d3;s4s20;s7s21;s7;s6;s26;d26;;;s5s25d29d30;s1;s2;s3;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s24;s25;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;4.3301,-.5075,0;3.4648,-.0063,0;-2.5343,-5.0384,0;-1.5257,-5.0405,0;-3.2445,-4.3273,0;5.6697,3.756,0;-.8111,-4.3339,0;-3.2387,-3.3223,0;4.6845,3.5847,0;6.3152,2.9922,0;-.8052,-3.3288,0;-2.5241,-2.6157,0;4.3412,2.64,0;5.9718,2.0474,0;-1.5155,-2.625,0;4.9831,1.8665,0;0,2.0104,0;0,-1.75,0;3.4663,.9937,0;2.5981,-.505,0;4.3287,-1.5075,0;5.194,-2.0088,0;3.4619,-2.0063,0;1.2315,-.8691,0;2.2341,.8615,0;1.7328,-.0038,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7635,-.2582,0;-2.9676,-5.2879,0;-2.4057,-5.5216,0;-1.6567,-5.523,0;-1.0938,-5.2924,0;-3.7269,-4.1959,0;-3.4955,-4.7597,0;6.1024,4.0067,0;5.4989,4.226,0;-.5635,-4.7683,0;-.3274,-4.2072,0;-3.4862,-2.8878,0;-3.7224,-3.4489,0;4.6852,4.0847,0;4.1921,3.6718,0;6.7485,2.7428,0;6.6356,3.376,0;-.3225,-3.4593,0;-.5557,-2.8955,0;-2.3908,-2.1338,0;-2.9553,-2.3627,0;3.9085,2.8906,0;4.0185,2.2581,0;5.9741,1.5474,0;6.4645,1.9618,0;-1.6427,-2.1414,0;5.1553,1.3971,0;.433,-2,0;3.0336,1.2444,0;2.5974,-1.005,0;
Duplicates	CHEMBL111357_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111357_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111357_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111357_p0_t0.sdf