CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111254_p0_t0 (12238)

Formula C₂₁H₃₃N₅O₄S

MW 451.58

InChIKey NHLQLNLEQMXFHD-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 -79.566

PM7_Total_Energy_ev -5311.5064

PM7_Electronic_Energy_ev -50773.7123

PM7_Dipole_Debye 7.69471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.339

PM7_LUMO_Energy_ev -0.884

PM7_COSMO_Area_square_ang 429.2

PM7_COSMO_Volue_cubic_ang 550.86

PM7_Electron_Affinity_ev 0.884

PM7_Ionization_Energy_ev 9.339

PM7_Energy_Gap_ev 8.455

PM7_Global_Hardness_ev 4.2275

PM7_Global_Softness_ev 0.23654642223536368

PM7_Chemical_Potential_ev -5.1115

PM7_Electronigativity_ev 5.1115

PM7_Back_Donation_Energy_ev -1.056875

PM7_Electrophilicity_ev 3.090175310467179

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

SMILES c1cncc(c1NC2CCCCCC2)S(=O)(=O)NC(=C[N+](=O)[O-])NC3CCCCCC3

Canonical_SMILES O[N](=O)/C=C(/NS(=O)(=O)c1cnccc1NC1CCCCCC1)NC1CCCCCC1

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

InChI_3D 1S/C21H34N5O4S/c27-26(28)16-21(24-18-11-7-3-4-8-12-18)25-31(29,30)20-15-22-14-13-19(20)23-17-9-5-1-2-6-10-17/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:(1,2)(3,4)(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;;s10;s8;s9;s10;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;-2.7906,-4.489,0;-1.859,-4.8525,0;6.2609,3.7287,0;5.3298,4.0935,0;-3.087,-3.5266,0;-.9863,-4.3501,0;6.5559,2.7658,0;4.4564,3.5924,0;-2.5189,-2.696,0;-.8315,-3.3591,0;5.9865,1.936,0;4.3002,2.6016,0;-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;-3.2892,-4.5266,0;-2.8645,-4.9835,0;-2.1403,-5.2658,0;-1.519,-5.2191,0;6.7595,3.7655,0;6.3355,4.2231,0;5.6117,4.5065,0;4.9903,4.4606,0;-3.4267,-3.1596,0;-3.5203,-3.7762,0;-.8402,-4.8283,0;-.4876,-4.3147,0;6.895,2.3984,0;6.9895,3.0148,0;4.311,4.0708,0;3.9576,3.5578,0;-2.4427,-2.2018,0;-2.9839,-2.5122,0;-.3666,-3.5431,0;-.5497,-2.9461,0;5.9097,1.442,0;6.4513,1.7516,0;3.8355,2.7863,0;4.0177,2.189,0;-1.6619,-2.1469,0;5.1288,1.3882,0;.433,-2,0;3.0336,1.2444,0;2.5974,-1.005,0;

Duplicates CHEMBL111254_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111254_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111254_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111254_p0_t0.sdf

Formula	C₂₁H₃₃N₅O₄S
MW	451.58
InChIKey	NHLQLNLEQMXFHD-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	-79.566
PM7_Total_Energy_ev	-5311.5064
PM7_Electronic_Energy_ev	-50773.7123
PM7_Dipole_Debye	7.69471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.339
PM7_LUMO_Energy_ev	-0.884
PM7_COSMO_Area_square_ang	429.2
PM7_COSMO_Volue_cubic_ang	550.86
PM7_Electron_Affinity_ev	0.884
PM7_Ionization_Energy_ev	9.339
PM7_Energy_Gap_ev	8.455
PM7_Global_Hardness_ev	4.2275
PM7_Global_Softness_ev	0.23654642223536368
PM7_Chemical_Potential_ev	-5.1115
PM7_Electronigativity_ev	5.1115
PM7_Back_Donation_Energy_ev	-1.056875
PM7_Electrophilicity_ev	3.090175310467179
OPENEYE_Name	4-(cycloheptylamino)-~{N}-[(~{E})-1-(cycloheptylamino)-2-nitro-vinyl]pyridine-3-sulfonamide
SMILES	c1cncc(c1NC2CCCCCC2)S(=O)(=O)NC(=C[N+](=O)[O-])NC3CCCCCC3
Canonical_SMILES	O[N](=O)/C=C(/NS(=O)(=O)c1cnccc1NC1CCCCCC1)NC1CCCCCC1
InChI	1/C21H33N5O4S/c27-26(28)16-21(24-18-11-7-3-4-8-12-18)25-31(29,30)20-15-22-14-13-19(20)23-17-9-5-1-2-6-10-17/h13-18,24-25H,1-12H2,(H,22,23)/f/h23H
InChI_3D	1S/C21H34N5O4S/c27-26(28)16-21(24-18-11-7-3-4-8-12-18)25-31(29,30)20-15-22-14-13-19(20)23-17-9-5-1-2-6-10-17/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:(1,2)(3,4)(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;;s10;s8;s9;s10;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;-2.7906,-4.489,0;-1.859,-4.8525,0;6.2609,3.7287,0;5.3298,4.0935,0;-3.087,-3.5266,0;-.9863,-4.3501,0;6.5559,2.7658,0;4.4564,3.5924,0;-2.5189,-2.696,0;-.8315,-3.3591,0;5.9865,1.936,0;4.3002,2.6016,0;-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;-3.2892,-4.5266,0;-2.8645,-4.9835,0;-2.1403,-5.2658,0;-1.519,-5.2191,0;6.7595,3.7655,0;6.3355,4.2231,0;5.6117,4.5065,0;4.9903,4.4606,0;-3.4267,-3.1596,0;-3.5203,-3.7762,0;-.8402,-4.8283,0;-.4876,-4.3147,0;6.895,2.3984,0;6.9895,3.0148,0;4.311,4.0708,0;3.9576,3.5578,0;-2.4427,-2.2018,0;-2.9839,-2.5122,0;-.3666,-3.5431,0;-.5497,-2.9461,0;5.9097,1.442,0;6.4513,1.7516,0;3.8355,2.7863,0;4.0177,2.189,0;-1.6619,-2.1469,0;5.1288,1.3882,0;.433,-2,0;3.0336,1.2444,0;2.5974,-1.005,0;
Duplicates	CHEMBL111254_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111254_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111254_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111254_p0_t0.sdf