CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34941_t0 (11370)

Formula C₁₄H₁₄N₃O₁₂PS₂

MW 511.37

InChIKey PNFZSRRRZNXSMF-YKIMTMHNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 15

HB_Donor 5

HB_Acceptor 12

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -2.91

logP 3.5878

PSA 276.98

MR 103.987

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -446.37554

PM7_Total_Energy_ev -6540.32186

PM7_Electronic_Energy_ev -50890.15964

PM7_Dipole_Debye 6.19673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.145

PM7_LUMO_Energy_ev -2.126

PM7_COSMO_Area_square_ang 410.2

PM7_COSMO_Volue_cubic_ang 481.88

PM7_Electron_Affinity_ev 2.126

PM7_Ionization_Energy_ev 10.145

PM7_Energy_Gap_ev 8.019

PM7_Global_Hardness_ev 4.0095

PM7_Global_Softness_ev 0.24940765681506422

PM7_Chemical_Potential_ev -6.1355

PM7_Electronigativity_ev 6.1355

PM7_Back_Donation_Energy_ev -1.002375

PM7_Electrophilicity_ev 4.6943958411273226

OPENEYE_Name 4-[(~{E})-[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridyl]azo]benzene-1,3-disulfonic acid

SMILES c1cc(cc(c1N=Nc2c(c(c(c(n2)C)O)C=O)COP(=O)(O)O)S(=O)(=O)O)S(=O)(=O)O

Canonical_SMILES O=Cc1c(COP(=O)(O)O)c(/N=N/c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)nc(c1O)C

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/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/f/h20-21,23,26H

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/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-16+

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:13,2,1,3,12,14,10,8,4,5,6,9,7,11,15,16,17,18,24,25,26,19,27,20,21,28,22,23,29,30,31,32/E:(20,21)(24,25)(27,28)/CRV:31.6,32.6/rA:46nCCCCCCCCCCCCCCNNNOOOOOOOOOOOOPSSHHHHHHHHHHHHHH/rB:d1;;;d4;s1;s4;s2d3;s3d6;d7;s5;s4;s10;s5;s10d11;s6;s11w16;d12;;;;;;s7;;;;;s14;d19s25s26s29;s8d20d21s27;s9d22d23s28;s1;s2;s3;s12;s13;s13;s13;s14;s14;s24;s25;s26;s27;s28;/rC:-4.9852,1.8604,0;-5.8528,2.3578,0;-4.994,3.8655,0;;-.8675,.4975,0;-4.1177,2.3681,0;.8675,.4975,0;-5.8616,3.3578,0;-4.1177,3.3733,0;.8675,1.5027,0;-.8675,1.5027,0;0,-1,0;2.3856,2.3732,0;-1.7328,-.0038,0;0,2.0104,0;-2.5995,1.4976,0;-1.735,2.0001,0;-.866,-1.5,0;-4.3287,-1.5075,0;-6.2376,4.7211,0;-7.2249,2.9817,0;-2.7495,3.0153,0;-3.7597,4.7414,0;1.7328,-.0038,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-7.6009,4.345,0;-2.3915,4.3835,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-6.7312,3.8514,0;-3.2546,3.8784,0;-4.983,1.3604,0;-6.2843,2.1053,0;-4.9984,4.3655,0;.433,-1.25,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;-1.9834,.4289,0;-1.4822,-.4364,0;2.1662,.2456,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;-7.6046,4.845,0;-1.9571,4.136,0;

Duplicates ChEBI34941_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34941_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34941_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34941_t0.sdf

Formula	C₁₄H₁₄N₃O₁₂PS₂
MW	511.37
InChIKey	PNFZSRRRZNXSMF-YKIMTMHNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	15
HB_Donor	5
HB_Acceptor	12
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-2.91
logP	3.5878
PSA	276.98
MR	103.987
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-446.37554
PM7_Total_Energy_ev	-6540.32186
PM7_Electronic_Energy_ev	-50890.15964
PM7_Dipole_Debye	6.19673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.145
PM7_LUMO_Energy_ev	-2.126
PM7_COSMO_Area_square_ang	410.2
PM7_COSMO_Volue_cubic_ang	481.88
PM7_Electron_Affinity_ev	2.126
PM7_Ionization_Energy_ev	10.145
PM7_Energy_Gap_ev	8.019
PM7_Global_Hardness_ev	4.0095
PM7_Global_Softness_ev	0.24940765681506422
PM7_Chemical_Potential_ev	-6.1355
PM7_Electronigativity_ev	6.1355
PM7_Back_Donation_Energy_ev	-1.002375
PM7_Electrophilicity_ev	4.6943958411273226
OPENEYE_Name	4-[(~{E})-[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridyl]azo]benzene-1,3-disulfonic acid
SMILES	c1cc(cc(c1N=Nc2c(c(c(c(n2)C)O)C=O)COP(=O)(O)O)S(=O)(=O)O)S(=O)(=O)O
Canonical_SMILES	O=Cc1c(COP(=O)(O)O)c(/N=N/c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)nc(c1O)C
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/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/f/h20-21,23,26H
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/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-16+
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:13,2,1,3,12,14,10,8,4,5,6,9,7,11,15,16,17,18,24,25,26,19,27,20,21,28,22,23,29,30,31,32/E:(20,21)(24,25)(27,28)/CRV:31.6,32.6/rA:46nCCCCCCCCCCCCCCNNNOOOOOOOOOOOOPSSHHHHHHHHHHHHHH/rB:d1;;;d4;s1;s4;s2d3;s3d6;d7;s5;s4;s10;s5;s10d11;s6;s11w16;d12;;;;;;s7;;;;;s14;d19s25s26s29;s8d20d21s27;s9d22d23s28;s1;s2;s3;s12;s13;s13;s13;s14;s14;s24;s25;s26;s27;s28;/rC:-4.9852,1.8604,0;-5.8528,2.3578,0;-4.994,3.8655,0;;-.8675,.4975,0;-4.1177,2.3681,0;.8675,.4975,0;-5.8616,3.3578,0;-4.1177,3.3733,0;.8675,1.5027,0;-.8675,1.5027,0;0,-1,0;2.3856,2.3732,0;-1.7328,-.0038,0;0,2.0104,0;-2.5995,1.4976,0;-1.735,2.0001,0;-.866,-1.5,0;-4.3287,-1.5075,0;-6.2376,4.7211,0;-7.2249,2.9817,0;-2.7495,3.0153,0;-3.7597,4.7414,0;1.7328,-.0038,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-7.6009,4.345,0;-2.3915,4.3835,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-6.7312,3.8514,0;-3.2546,3.8784,0;-4.983,1.3604,0;-6.2843,2.1053,0;-4.9984,4.3655,0;.433,-1.25,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;-1.9834,.4289,0;-1.4822,-.4364,0;2.1662,.2456,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;-7.6046,4.845,0;-1.9571,4.136,0;
Duplicates	ChEBI34941_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34941_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34941_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34941_t0.sdf