CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110961_p0_t1 (11871)

Formula C₂₀H₃₂N₅O₄S

MW 438.56

InChIKey IJOGTPJHAYUIAZ-CADIPRQKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 64

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 5.92

logP 5.3704

PSA 138.57

MR 119.029

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.84983

PM7_Total_Energy_ev -5168.45066

PM7_Electronic_Energy_ev -48988.78997

PM7_Dipole_Debye 20.48777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.571

PM7_LUMO_Energy_ev -5.392

PM7_COSMO_Area_square_ang 405.51

PM7_COSMO_Volue_cubic_ang 521.55

PM7_Electron_Affinity_ev 5.392

PM7_Ionization_Energy_ev 11.571

PM7_Energy_Gap_ev 6.179

PM7_Global_Hardness_ev 3.0895

PM7_Global_Softness_ev 0.3236769703835572

PM7_Chemical_Potential_ev -8.4815

PM7_Electronigativity_ev 8.4815

PM7_Back_Donation_Energy_ev -0.772375

PM7_Electrophilicity_ev 11.641987740734747

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

SMILES c1c[nH+]cc(c1NC2CCCCC2)S(=O)(=O)NC(=CN(=O)=O)NC3CCCCCC3

Canonical_SMILES O=N(=O)/C=C(/NS(=O)(=O)c1c[nH+]ccc1NC1CCCCC1)NC1CCCCCC1

InChI 1/C20H31N5O4S/c26-25(27)15-20(23-17-10-4-1-2-5-11-17)24-30(28,29)19-14-21-13-12-18(19)22-16-8-6-3-7-9-16/h12-17,23-24H,1-11H2,(H,21,22)/p+1/fC20H32N5O4S/h21-22H/q+1

InChI_3D 1S/C20H31N5O4S/c26-25(27)15-20(23-17-10-4-1-2-5-11-17)24-30(28,29)19-14-21-13-12-18(19)22-16-8-6-3-7-9-16/h12-17,23-24H,1-11H2,(H,21,22)/p+1/b20-15+

AuxInfo 1/1/N:8,9,10,11,12,13,14,15,16,17,18,1,2,3,6,19,20,4,5,7,21,22,23,24,25,26,27,28,29,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)(26,27)(28,29)/F:m/E:m/CRV:25.5,30.6/rA:62nCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;w6;;s8;;s8;s9;s10;s10;s13;s14;s11;s12;s15s16;s17s18;s2d3;s4s19;s7s20;s7;s6;d25;d25;;;s5s24d28d29;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;s20;s21;s22;s23;s24;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;4.3301,-.5075,0;3.4648,-.0063,0;6.2609,3.7287,0;5.3298,4.0935,0;-2.1994,-4.5155,0;6.5559,2.7658,0;4.4564,3.5924,0;-1.2144,-4.3428,0;-2.846,-3.7526,0;-.8725,-3.3975,0;-2.504,-2.8073,0;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;6.7595,3.7655,0;6.3355,4.2231,0;5.6117,4.5065,0;4.9903,4.4606,0;-2.6317,-4.7668,0;-2.0279,-4.9852,0;6.895,2.3984,0;6.9895,3.0148,0;4.311,4.0708,0;3.9576,3.5578,0;-1.2144,-4.8428,0;-.7219,-4.4291,0;-3.2797,-3.5038,0;-3.1659,-4.1369,0;-.4395,-3.6475,0;-.5503,-3.0151,0;-2.507,-2.3073,0;-2.9968,-2.7224,0;5.9097,1.442,0;6.4513,1.7516,0;3.8355,2.7863,0;4.0177,2.189,0;-1.6884,-2.1558,0;5.1288,1.3882,0;0,2.5104,0;.433,-2,0;3.0336,1.2444,0;2.5974,-1.005,0;

Duplicates CHEMBL110961_p0_t1;CHEMBL110961_p7_t0;CHEMBL110961_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110961_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110961_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110961_p0_t1.sdf

Formula	C₂₀H₃₂N₅O₄S
MW	438.56
InChIKey	IJOGTPJHAYUIAZ-CADIPRQKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	64
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	5.92
logP	5.3704
PSA	138.57
MR	119.029
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.84983
PM7_Total_Energy_ev	-5168.45066
PM7_Electronic_Energy_ev	-48988.78997
PM7_Dipole_Debye	20.48777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.571
PM7_LUMO_Energy_ev	-5.392
PM7_COSMO_Area_square_ang	405.51
PM7_COSMO_Volue_cubic_ang	521.55
PM7_Electron_Affinity_ev	5.392
PM7_Ionization_Energy_ev	11.571
PM7_Energy_Gap_ev	6.179
PM7_Global_Hardness_ev	3.0895
PM7_Global_Softness_ev	0.3236769703835572
PM7_Chemical_Potential_ev	-8.4815
PM7_Electronigativity_ev	8.4815
PM7_Back_Donation_Energy_ev	-0.772375
PM7_Electrophilicity_ev	11.641987740734747
OPENEYE_Name	~{N}-[(~{E})-1-(cycloheptylamino)-2-nitro-vinyl]-4-(cyclohexylamino)pyridin-1-ium-3-sulfonamide
SMILES	c1c[nH+]cc(c1NC2CCCCC2)S(=O)(=O)NC(=CN(=O)=O)NC3CCCCCC3
Canonical_SMILES	O=N(=O)/C=C(/NS(=O)(=O)c1c[nH+]ccc1NC1CCCCC1)NC1CCCCCC1
InChI	1/C20H31N5O4S/c26-25(27)15-20(23-17-10-4-1-2-5-11-17)24-30(28,29)19-14-21-13-12-18(19)22-16-8-6-3-7-9-16/h12-17,23-24H,1-11H2,(H,21,22)/p+1/fC20H32N5O4S/h21-22H/q+1
InChI_3D	1S/C20H31N5O4S/c26-25(27)15-20(23-17-10-4-1-2-5-11-17)24-30(28,29)19-14-21-13-12-18(19)22-16-8-6-3-7-9-16/h12-17,23-24H,1-11H2,(H,21,22)/p+1/b20-15+
AuxInfo	1/1/N:8,9,10,11,12,13,14,15,16,17,18,1,2,3,6,19,20,4,5,7,21,22,23,24,25,26,27,28,29,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)(26,27)(28,29)/F:m/E:m/CRV:25.5,30.6/rA:62nCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;w6;;s8;;s8;s9;s10;s10;s13;s14;s11;s12;s15s16;s17s18;s2d3;s4s19;s7s20;s7;s6;d25;d25;;;s5s24d28d29;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;s20;s21;s22;s23;s24;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;4.3301,-.5075,0;3.4648,-.0063,0;6.2609,3.7287,0;5.3298,4.0935,0;-2.1994,-4.5155,0;6.5559,2.7658,0;4.4564,3.5924,0;-1.2144,-4.3428,0;-2.846,-3.7526,0;-.8725,-3.3975,0;-2.504,-2.8073,0;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;6.7595,3.7655,0;6.3355,4.2231,0;5.6117,4.5065,0;4.9903,4.4606,0;-2.6317,-4.7668,0;-2.0279,-4.9852,0;6.895,2.3984,0;6.9895,3.0148,0;4.311,4.0708,0;3.9576,3.5578,0;-1.2144,-4.8428,0;-.7219,-4.4291,0;-3.2797,-3.5038,0;-3.1659,-4.1369,0;-.4395,-3.6475,0;-.5503,-3.0151,0;-2.507,-2.3073,0;-2.9968,-2.7224,0;5.9097,1.442,0;6.4513,1.7516,0;3.8355,2.7863,0;4.0177,2.189,0;-1.6884,-2.1558,0;5.1288,1.3882,0;0,2.5104,0;.433,-2,0;3.0336,1.2444,0;2.5974,-1.005,0;
Duplicates	CHEMBL110961_p0_t1;CHEMBL110961_p7_t0;CHEMBL110961_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110961_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110961_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110961_p0_t1.sdf