CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111254_p0_t1 (12239)

Formula C₂₁H₃₄N₅O₄S

MW 452.59

InChIKey NHLQLNLEQMXFHD-PSYUFCMNNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 6.41

logP 5.7605

PSA 138.57

MR 123.836

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.15408

PM7_Total_Energy_ev -5318.42265

PM7_Electronic_Energy_ev -52775.52434

PM7_Dipole_Debye 13.70696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.106

PM7_LUMO_Energy_ev -5.177

PM7_COSMO_Area_square_ang 401.78

PM7_COSMO_Volue_cubic_ang 564.32

PM7_Electron_Affinity_ev 5.177

PM7_Ionization_Energy_ev 12.106

PM7_Energy_Gap_ev 6.929

PM7_Global_Hardness_ev 3.4645

PM7_Global_Softness_ev 0.2886419396738346

PM7_Chemical_Potential_ev -8.6415

PM7_Electronigativity_ev 8.6415

PM7_Back_Donation_Energy_ev -0.866125

PM7_Electrophilicity_ev 10.777243794198297

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

SMILES c1c[nH+]cc(c1NC2CCCCCC2)S(=O)(=O)NC(=CN(=O)=O)NC3CCCCCC3

Canonical_SMILES O=N(=O)/C=C(/NS(=O)(=O)c1c[nH+]ccc1NC1CCCCCC1)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)/p+1/fC21H34N5O4S/h22-23H/q+1

InChI_3D 1S/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)/p+1/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:65nCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;w6;;s8;;s10;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s18s19;s2d3;s4s20;s7s21;s7;s6;d26;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;s22;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;3.4619,-2.0063,0;5.194,-2.0088,0;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;0,2.5104,0;.433,-2,0;3.0336,1.2444,0;2.5974,-1.005,0;

Duplicates CHEMBL111254_p0_t1;CHEMBL111254_p7_t0;CHEMBL111254_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111254_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111254_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111254_p0_t1.sdf

Formula	C₂₁H₃₄N₅O₄S
MW	452.59
InChIKey	NHLQLNLEQMXFHD-PSYUFCMNNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	6.41
logP	5.7605
PSA	138.57
MR	123.836
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.15408
PM7_Total_Energy_ev	-5318.42265
PM7_Electronic_Energy_ev	-52775.52434
PM7_Dipole_Debye	13.70696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.106
PM7_LUMO_Energy_ev	-5.177
PM7_COSMO_Area_square_ang	401.78
PM7_COSMO_Volue_cubic_ang	564.32
PM7_Electron_Affinity_ev	5.177
PM7_Ionization_Energy_ev	12.106
PM7_Energy_Gap_ev	6.929
PM7_Global_Hardness_ev	3.4645
PM7_Global_Softness_ev	0.2886419396738346
PM7_Chemical_Potential_ev	-8.6415
PM7_Electronigativity_ev	8.6415
PM7_Back_Donation_Energy_ev	-0.866125
PM7_Electrophilicity_ev	10.777243794198297
OPENEYE_Name	4-(cycloheptylamino)-~{N}-[(~{E})-1-(cycloheptylamino)-2-nitro-vinyl]pyridin-1-ium-3-sulfonamide
SMILES	c1c[nH+]cc(c1NC2CCCCCC2)S(=O)(=O)NC(=CN(=O)=O)NC3CCCCCC3
Canonical_SMILES	O=N(=O)/C=C(/NS(=O)(=O)c1c[nH+]ccc1NC1CCCCCC1)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)/p+1/fC21H34N5O4S/h22-23H/q+1
InChI_3D	1S/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)/p+1/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:65nCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;w6;;s8;;s10;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s18s19;s2d3;s4s20;s7s21;s7;s6;d26;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;s22;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;3.4619,-2.0063,0;5.194,-2.0088,0;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;0,2.5104,0;.433,-2,0;3.0336,1.2444,0;2.5974,-1.005,0;
Duplicates	CHEMBL111254_p0_t1;CHEMBL111254_p7_t0;CHEMBL111254_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111254_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111254_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111254_p0_t1.sdf