CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111357_p0_t1 (12361)

Formula C₂₁H₃₄N₅O₄S

MW 452.59

InChIKey QXBKUNXPKSEIGE-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 68.89554

PM7_Total_Energy_ev -5318.36501

PM7_Electronic_Energy_ev -51411.11801

PM7_Dipole_Debye 18.40214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.593

PM7_LUMO_Energy_ev -5.289

PM7_COSMO_Area_square_ang 421.89

PM7_COSMO_Volue_cubic_ang 546.92

PM7_Electron_Affinity_ev 5.289

PM7_Ionization_Energy_ev 11.593

PM7_Energy_Gap_ev 6.304

PM7_Global_Hardness_ev 3.152

PM7_Global_Softness_ev 0.31725888324873097

PM7_Chemical_Potential_ev -8.441

PM7_Electronigativity_ev 8.441

PM7_Back_Donation_Energy_ev -0.788

PM7_Electrophilicity_ev 11.302424016497461

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

SMILES c1c[nH+]cc(c1NC2CCCCCCC2)S(=O)(=O)NC(=CN(=O)=O)NC3CCCCC3

Canonical_SMILES O=N(=O)/C=C(/NS(=O)(=O)c1c[nH+]ccc1NC1CCCCCCC1)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)/p+1/fC21H34N5O4S/h22-23H/q+1

InChI_3D 1S/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)/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:(2,3)(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;s8;;s9;s10;s11;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;-2.5343,-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;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;-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;0,2.5104,0;.433,-2,0;3.0336,1.2444,0;2.5974,-1.005,0;

Duplicates CHEMBL111357_p0_t1;CHEMBL111357_p7_t0;CHEMBL111357_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111357_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111357_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111357_p0_t1.sdf

Formula	C₂₁H₃₄N₅O₄S
MW	452.59
InChIKey	QXBKUNXPKSEIGE-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	68.89554
PM7_Total_Energy_ev	-5318.36501
PM7_Electronic_Energy_ev	-51411.11801
PM7_Dipole_Debye	18.40214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.593
PM7_LUMO_Energy_ev	-5.289
PM7_COSMO_Area_square_ang	421.89
PM7_COSMO_Volue_cubic_ang	546.92
PM7_Electron_Affinity_ev	5.289
PM7_Ionization_Energy_ev	11.593
PM7_Energy_Gap_ev	6.304
PM7_Global_Hardness_ev	3.152
PM7_Global_Softness_ev	0.31725888324873097
PM7_Chemical_Potential_ev	-8.441
PM7_Electronigativity_ev	8.441
PM7_Back_Donation_Energy_ev	-0.788
PM7_Electrophilicity_ev	11.302424016497461
OPENEYE_Name	~{N}-[(~{E})-1-(cyclohexylamino)-2-nitro-vinyl]-4-(cyclooctylamino)pyridin-1-ium-3-sulfonamide
SMILES	c1c[nH+]cc(c1NC2CCCCCCC2)S(=O)(=O)NC(=CN(=O)=O)NC3CCCCC3
Canonical_SMILES	O=N(=O)/C=C(/NS(=O)(=O)c1c[nH+]ccc1NC1CCCCCCC1)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)/p+1/fC21H34N5O4S/h22-23H/q+1
InChI_3D	1S/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)/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:(2,3)(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;s8;;s9;s10;s11;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;-2.5343,-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;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;-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;0,2.5104,0;.433,-2,0;3.0336,1.2444,0;2.5974,-1.005,0;
Duplicates	CHEMBL111357_p0_t1;CHEMBL111357_p7_t0;CHEMBL111357_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111357_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111357_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111357_p0_t1.sdf