CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110961_p0_t0 (11870)

Formula C₂₀H₃₁N₅O₄S

MW 437.56

InChIKey IJOGTPJHAYUIAZ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

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 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 5.8427

PSA 141.16

MR 116.554

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.56574

PM7_Total_Energy_ev -5161.80991

PM7_Electronic_Energy_ev -48692.59487

PM7_Dipole_Debye 13.38483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.272

PM7_LUMO_Energy_ev -0.94

PM7_COSMO_Area_square_ang 400.21

PM7_COSMO_Volue_cubic_ang 526.02

PM7_Electron_Affinity_ev 0.94

PM7_Ionization_Energy_ev 9.272

PM7_Energy_Gap_ev 8.332

PM7_Global_Hardness_ev 4.166

PM7_Global_Softness_ev 0.2400384061449832

PM7_Chemical_Potential_ev -5.106

PM7_Electronigativity_ev 5.106

PM7_Back_Donation_Energy_ev -1.0415

PM7_Electrophilicity_ev 3.1290489678348536

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

SMILES c1cncc(c1NC2CCCCC2)S(=O)(=O)NC(=C[N+](=O)[O-])NC3CCCCCC3

Canonical_SMILES O[N](=O)/C=C(/NS(=O)(=O)c1cnccc1NC1CCCCC1)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)/f/h22H

InChI_3D 1S/C20H32N5O4S/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)(H,26,27)/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:61nCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;w6;;s8;;s8;s9;s10;s10;s13;s14;s11;s12;s15s16;s17s18;s2d3;s4s19;s7s20;s7;s6;s25;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;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;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;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;.433,-2,0;3.0336,1.2444,0;2.5974,-1.005,0;

Duplicates CHEMBL110961_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110961_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110961_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110961_p0_t0.sdf

Formula	C₂₀H₃₁N₅O₄S
MW	437.56
InChIKey	IJOGTPJHAYUIAZ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
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	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	5.8427
PSA	141.16
MR	116.554
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.56574
PM7_Total_Energy_ev	-5161.80991
PM7_Electronic_Energy_ev	-48692.59487
PM7_Dipole_Debye	13.38483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.272
PM7_LUMO_Energy_ev	-0.94
PM7_COSMO_Area_square_ang	400.21
PM7_COSMO_Volue_cubic_ang	526.02
PM7_Electron_Affinity_ev	0.94
PM7_Ionization_Energy_ev	9.272
PM7_Energy_Gap_ev	8.332
PM7_Global_Hardness_ev	4.166
PM7_Global_Softness_ev	0.2400384061449832
PM7_Chemical_Potential_ev	-5.106
PM7_Electronigativity_ev	5.106
PM7_Back_Donation_Energy_ev	-1.0415
PM7_Electrophilicity_ev	3.1290489678348536
OPENEYE_Name	~{N}-[(~{E})-1-(cycloheptylamino)-2-nitro-vinyl]-4-(cyclohexylamino)pyridine-3-sulfonamide
SMILES	c1cncc(c1NC2CCCCC2)S(=O)(=O)NC(=C[N+](=O)[O-])NC3CCCCCC3
Canonical_SMILES	O[N](=O)/C=C(/NS(=O)(=O)c1cnccc1NC1CCCCC1)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)/f/h22H
InChI_3D	1S/C20H32N5O4S/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)(H,26,27)/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:61nCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;w6;;s8;;s8;s9;s10;s10;s13;s14;s11;s12;s15s16;s17s18;s2d3;s4s19;s7s20;s7;s6;s25;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;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;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;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;.433,-2,0;3.0336,1.2444,0;2.5974,-1.005,0;
Duplicates	CHEMBL110961_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110961_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110961_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110961_p0_t0.sdf