CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111337_p0_t1 (12337)

Formula C₁₂H₂₀N₅O₄S

MW 330.38

InChIKey HVVIZCSJISSNQB-PQEACAQQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 3

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 0

XLogP3 0

XLogP 2.68

logP 2.7432

PSA 138.57

MR 84.8008

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.30903

PM7_Total_Energy_ev -4023.08051

PM7_Electronic_Energy_ev -30275.37416

PM7_Dipole_Debye 20.91993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.731

PM7_LUMO_Energy_ev -5.566

PM7_COSMO_Area_square_ang 323.12

PM7_COSMO_Volue_cubic_ang 379.12

PM7_Electron_Affinity_ev 5.566

PM7_Ionization_Energy_ev 11.731

PM7_Energy_Gap_ev 6.165

PM7_Global_Hardness_ev 3.0825

PM7_Global_Softness_ev 0.32441200324412

PM7_Chemical_Potential_ev -8.6485

PM7_Electronigativity_ev 8.6485

PM7_Back_Donation_Energy_ev -0.770625

PM7_Electrophilicity_ev 12.132449675587997

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

SMILES c1c[nH+]cc(c1NCC)S(=O)(=O)NC(=CN(=O)=O)NC(C)C

Canonical_SMILES CCNc1cc[nH+]cc1S(=O)(=O)N/C(=C/N(=O)=O)/NC(C)C

InChI 1/C12H19N5O4S/c1-4-14-10-5-6-13-7-11(10)22(20,21)16-12(8-17(18)19)15-9(2)3/h5-9,15-16H,4H2,1-3H3,(H,13,14)/p+1/fC12H20N5O4S/h13-14H/q+1

InChI_3D 1S/C12H19N5O4S/c1-4-14-10-5-6-13-7-11(10)22(20,21)16-12(8-17(18)19)15-9(2)3/h5-9,15-16H,4H2,1-3H3,(H,13,14)/p+1/b12-8+

AuxInfo 1/1/N:8,9,10,11,1,2,3,6,12,4,5,7,13,14,15,16,17,18,19,20,21,22/E:(2,3)(18,19)(20,21)/F:m/E:m/CRV:17.5,22.6/rA:42nCCCCCCCCCCCCN+NNNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;w6;;;;s8;s9s10;s2d3;s4s11;s7s12;s7;s6;d17;d17;;;s5s16d20d21;s1;s2;s3;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s15;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;3.4619,-2.0063,0;2.5966,-1.505,0;-1.7321,-2,0;1.727,-4.0038,0;.7284,-3.0023,0;-.866,-1.5,0;1.7284,-3.0038,0;0,2.0104,0;0,-1,0;1.7299,-2.0038,0;2.5981,-.505,0;4.3287,-1.5075,0;4.3301,-.5075,0;5.194,-2.0088,0;2.2341,.8615,0;1.2315,-.8691,0;1.7328,-.0038,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4612,-2.5063,0;-1.4821,-2.433,0;-1.9821,-1.567,0;-2.1651,-2.25,0;1.227,-4.003,0;2.227,-4.0045,0;1.7263,-4.5038,0;.7277,-3.5023,0;.7292,-2.5023,0;.2284,-3.0016,0;-.616,-1.933,0;-1.116,-1.067,0;2.2284,-3.0045,0;0,2.5104,0;.433,-1.25,0;1.2972,-1.7531,0;3.0315,-.2556,0;

Duplicates CHEMBL111337_p0_t1;CHEMBL111337_p7_t0;CHEMBL111337_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111337_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111337_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111337_p0_t1.sdf

Formula	C₁₂H₂₀N₅O₄S
MW	330.38
InChIKey	HVVIZCSJISSNQB-PQEACAQQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	3
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	0
XLogP3	0
XLogP	2.68
logP	2.7432
PSA	138.57
MR	84.8008
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.30903
PM7_Total_Energy_ev	-4023.08051
PM7_Electronic_Energy_ev	-30275.37416
PM7_Dipole_Debye	20.91993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.731
PM7_LUMO_Energy_ev	-5.566
PM7_COSMO_Area_square_ang	323.12
PM7_COSMO_Volue_cubic_ang	379.12
PM7_Electron_Affinity_ev	5.566
PM7_Ionization_Energy_ev	11.731
PM7_Energy_Gap_ev	6.165
PM7_Global_Hardness_ev	3.0825
PM7_Global_Softness_ev	0.32441200324412
PM7_Chemical_Potential_ev	-8.6485
PM7_Electronigativity_ev	8.6485
PM7_Back_Donation_Energy_ev	-0.770625
PM7_Electrophilicity_ev	12.132449675587997
OPENEYE_Name	4-(ethylamino)-~{N}-[(~{E})-1-(isopropylamino)-2-nitro-vinyl]pyridin-1-ium-3-sulfonamide
SMILES	c1c[nH+]cc(c1NCC)S(=O)(=O)NC(=CN(=O)=O)NC(C)C
Canonical_SMILES	CCNc1cc[nH+]cc1S(=O)(=O)N/C(=C/N(=O)=O)/NC(C)C
InChI	1/C12H19N5O4S/c1-4-14-10-5-6-13-7-11(10)22(20,21)16-12(8-17(18)19)15-9(2)3/h5-9,15-16H,4H2,1-3H3,(H,13,14)/p+1/fC12H20N5O4S/h13-14H/q+1
InChI_3D	1S/C12H19N5O4S/c1-4-14-10-5-6-13-7-11(10)22(20,21)16-12(8-17(18)19)15-9(2)3/h5-9,15-16H,4H2,1-3H3,(H,13,14)/p+1/b12-8+
AuxInfo	1/1/N:8,9,10,11,1,2,3,6,12,4,5,7,13,14,15,16,17,18,19,20,21,22/E:(2,3)(18,19)(20,21)/F:m/E:m/CRV:17.5,22.6/rA:42nCCCCCCCCCCCCN+NNNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;w6;;;;s8;s9s10;s2d3;s4s11;s7s12;s7;s6;d17;d17;;;s5s16d20d21;s1;s2;s3;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s15;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;3.4619,-2.0063,0;2.5966,-1.505,0;-1.7321,-2,0;1.727,-4.0038,0;.7284,-3.0023,0;-.866,-1.5,0;1.7284,-3.0038,0;0,2.0104,0;0,-1,0;1.7299,-2.0038,0;2.5981,-.505,0;4.3287,-1.5075,0;4.3301,-.5075,0;5.194,-2.0088,0;2.2341,.8615,0;1.2315,-.8691,0;1.7328,-.0038,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4612,-2.5063,0;-1.4821,-2.433,0;-1.9821,-1.567,0;-2.1651,-2.25,0;1.227,-4.003,0;2.227,-4.0045,0;1.7263,-4.5038,0;.7277,-3.5023,0;.7292,-2.5023,0;.2284,-3.0016,0;-.616,-1.933,0;-1.116,-1.067,0;2.2284,-3.0045,0;0,2.5104,0;.433,-1.25,0;1.2972,-1.7531,0;3.0315,-.2556,0;
Duplicates	CHEMBL111337_p0_t1;CHEMBL111337_p7_t0;CHEMBL111337_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111337_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111337_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111337_p0_t1.sdf