CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34941_t1 (11371)

Formula C₁₄H₉N₃O₁₂PS₂

MW 506.33

InChIKey FNAWIXKEQYHQDH-UTHIVYESNA-I

Entry_Date 2023-11-01

Net_Charge -5

Number_Atoms 46

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 15

HB_Donor 6

HB_Acceptor 11

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -5.49

logP 1.7609

PSA 279.88

MR 106.302

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.0377

PM7_Total_Energy_ev -6461.42238

PM7_Electronic_Energy_ev -47532.52044

PM7_Dipole_Debye 23.41032

PM7_Point_Group C1

PM7_HOMO_Energy_ev 5.427

PM7_LUMO_Energy_ev 10.896

PM7_COSMO_Area_square_ang 420.53

PM7_COSMO_Volue_cubic_ang 479.35

PM7_Electron_Affinity_ev -10.896

PM7_Ionization_Energy_ev -5.427

PM7_Energy_Gap_ev 5.469

PM7_Global_Hardness_ev 2.7345

PM7_Global_Softness_ev 0.36569756811117204

PM7_Chemical_Potential_ev 8.1615

PM7_Electronigativity_ev -8.1615

PM7_Back_Donation_Energy_ev -0.683625

PM7_Electrophilicity_ev 12.179572545255073

OPENEYE_Name 4-[(~{E})-[(4~{Z})-6-methylene-4-(oxidomethylene)-5-oxo-3-(phosphonatooxymethyl)-1~{H}-pyridin-2-yl]azo]benzene-1,3-disulfonate

SMILES c1cc(cc(c1N=Nc2c(c(=C[O-])c(=O)c(=C)[nH]2)COP(=O)([O-])[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]

Canonical_SMILES O/C=c1/c(COP(=O)(O)O)c(/N=Nc2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)[nH]c(=C)c1=O

InChI 1/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,15,18H,1,6H2,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/p-5/fC14H9N3O12PS2/h18h/q-5

InChI_3D 1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,15,18H,1,6H2,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b9-5-,17-16+

AuxInfo 1/1/N:13,2,1,3,12,14,10,8,4,5,6,9,7,11,15,16,17,18,24,19,25,26,20,21,27,22,23,28,29,30,31,32/E:(20,21,22)(23,24,25)(26,27,28)/F:m/E:m/CRV:31.6,32.6/rA:41nCCCCCCCCCCCCCCNNNO-OOOOOOO-O-O-O-OPSSHHHHHHHHH/rB:d1;;;s4;s1;s4;s2d3;s3d6;s7;d5;w4;d10;s5;s10s11;s6;s11w16;s12;;;;;;d7;;;;;s14;d19s25s26s29;s8d20d21s27;s9d22d23s28;s1;s2;s3;s12;s13;s13;s14;s14;s15;/rC:-3.473,2.9899,0;-4.3405,3.4873,0;-3.4818,4.995,0;;-.8675,.4975,0;-2.6054,3.4976,0;.8675,.4975,0;-4.3493,4.4873,0;-2.6054,4.5027,0;.8675,1.5027,0;-.8675,1.5027,0;0,-1,0;1.735,2.0001,0;-1.7328,-.0038,0;0,2.0104,0;-1.7379,3.0001,0;-1.735,2.0001,0;.866,-1.5,0;-4.3287,-1.5075,0;-4.7254,5.8506,0;-5.7126,4.1112,0;-1.2373,4.1448,0;-2.2475,5.8709,0;1.7328,-.0038,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-6.0887,5.4745,0;-.8793,5.5129,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-5.219,4.9809,0;-1.7424,5.0078,0;-3.4708,2.4899,0;-4.7721,3.2347,0;-3.4862,5.495,0;-.433,-1.25,0;1.7365,2.5001,0;2.1673,1.7489,0;-1.4822,-.4364,0;-1.9834,.4289,0;0,2.5104,0;

Duplicates ChEBI34941_t1;ChEBI91080_m1_t1;ChEBI91082_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34941_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34941_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34941_t1.sdf

Formula	C₁₄H₉N₃O₁₂PS₂
MW	506.33
InChIKey	FNAWIXKEQYHQDH-UTHIVYESNA-I
Entry_Date	2023-11-01
Net_Charge	-5
Number_Atoms	46
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	15
HB_Donor	6
HB_Acceptor	11
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-5.49
logP	1.7609
PSA	279.88
MR	106.302
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.0377
PM7_Total_Energy_ev	-6461.42238
PM7_Electronic_Energy_ev	-47532.52044
PM7_Dipole_Debye	23.41032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	5.427
PM7_LUMO_Energy_ev	10.896
PM7_COSMO_Area_square_ang	420.53
PM7_COSMO_Volue_cubic_ang	479.35
PM7_Electron_Affinity_ev	-10.896
PM7_Ionization_Energy_ev	-5.427
PM7_Energy_Gap_ev	5.469
PM7_Global_Hardness_ev	2.7345
PM7_Global_Softness_ev	0.36569756811117204
PM7_Chemical_Potential_ev	8.1615
PM7_Electronigativity_ev	-8.1615
PM7_Back_Donation_Energy_ev	-0.683625
PM7_Electrophilicity_ev	12.179572545255073
OPENEYE_Name	4-[(~{E})-[(4~{Z})-6-methylene-4-(oxidomethylene)-5-oxo-3-(phosphonatooxymethyl)-1~{H}-pyridin-2-yl]azo]benzene-1,3-disulfonate
SMILES	c1cc(cc(c1N=Nc2c(c(=C[O-])c(=O)c(=C)[nH]2)COP(=O)([O-])[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
Canonical_SMILES	O/C=c1/c(COP(=O)(O)O)c(/N=Nc2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)[nH]c(=C)c1=O
InChI	1/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,15,18H,1,6H2,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/p-5/fC14H9N3O12PS2/h18h/q-5
InChI_3D	1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,15,18H,1,6H2,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b9-5-,17-16+
AuxInfo	1/1/N:13,2,1,3,12,14,10,8,4,5,6,9,7,11,15,16,17,18,24,19,25,26,20,21,27,22,23,28,29,30,31,32/E:(20,21,22)(23,24,25)(26,27,28)/F:m/E:m/CRV:31.6,32.6/rA:41nCCCCCCCCCCCCCCNNNO-OOOOOOO-O-O-O-OPSSHHHHHHHHH/rB:d1;;;s4;s1;s4;s2d3;s3d6;s7;d5;w4;d10;s5;s10s11;s6;s11w16;s12;;;;;;d7;;;;;s14;d19s25s26s29;s8d20d21s27;s9d22d23s28;s1;s2;s3;s12;s13;s13;s14;s14;s15;/rC:-3.473,2.9899,0;-4.3405,3.4873,0;-3.4818,4.995,0;;-.8675,.4975,0;-2.6054,3.4976,0;.8675,.4975,0;-4.3493,4.4873,0;-2.6054,4.5027,0;.8675,1.5027,0;-.8675,1.5027,0;0,-1,0;1.735,2.0001,0;-1.7328,-.0038,0;0,2.0104,0;-1.7379,3.0001,0;-1.735,2.0001,0;.866,-1.5,0;-4.3287,-1.5075,0;-4.7254,5.8506,0;-5.7126,4.1112,0;-1.2373,4.1448,0;-2.2475,5.8709,0;1.7328,-.0038,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-6.0887,5.4745,0;-.8793,5.5129,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-5.219,4.9809,0;-1.7424,5.0078,0;-3.4708,2.4899,0;-4.7721,3.2347,0;-3.4862,5.495,0;-.433,-1.25,0;1.7365,2.5001,0;2.1673,1.7489,0;-1.4822,-.4364,0;-1.9834,.4289,0;0,2.5104,0;
Duplicates	ChEBI34941_t1;ChEBI91080_m1_t1;ChEBI91082_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34941_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34941_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34941_t1.sdf