CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37917 (12193)

Formula C₂₁H₁₅O₈P

MW 426.32

InChIKey QWBZNOKUBXSLRE-DVIAZDKANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.7347

PSA 121.33

MR 103.862

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.48745

PM7_Total_Energy_ev -5321.44136

PM7_Electronic_Energy_ev -41261.92493

PM7_Dipole_Debye 4.58641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.093

PM7_LUMO_Energy_ev -1.138

PM7_COSMO_Area_square_ang 387.14

PM7_COSMO_Volue_cubic_ang 444.56

PM7_Electron_Affinity_ev 1.138

PM7_Ionization_Energy_ev 9.093

PM7_Energy_Gap_ev 7.955

PM7_Global_Hardness_ev 3.9775

PM7_Global_Softness_ev 0.251414204902577

PM7_Chemical_Potential_ev -5.1155

PM7_Electronigativity_ev 5.1155

PM7_Back_Donation_Energy_ev -0.994375

PM7_Electrophilicity_ev 3.2895462287869264

OPENEYE_Name [(1~{S})-6'-methoxy-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate

SMILES c1ccc2c(c1)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)OP(=O)(O)O)OC

Canonical_SMILES COc1ccc2c(c1)Oc1c([C@]32OC(=O)c2c3cccc2)ccc(c1)OP(=O)(O)O

InChI 1/C21H15O8P/c1-26-12-6-8-16-18(10-12)27-19-11-13(29-30(23,24)25)7-9-17(19)21(16)15-5-3-2-4-14(15)20(22)28-21/h2-11H,1H3,(H2,23,24,25)/f/h23-24H

InChI_3D 1S/C21H15O8P/c1-26-12-6-8-16-18(10-12)27-19-11-13(29-30(23,24)25)7-9-17(19)21(16)15-5-3-2-4-14(15)20(22)28-21/h2-11H,1H3,(H2,23,24,25)/t21-/m0/s1

AuxInfo 1/1/N:21,1,2,3,4,7,8,5,6,9,10,17,18,11,12,13,14,15,16,19,20,22,23,26,27,28,24,25,29,30/E:(23,24,25)/F:21,1,2,3,4,7,8,5,6,9,10,17,18,11,12,13,14,15,16,19,20,22,26,27,23,28,24,25,29,30/E:(23,24)/rA:45cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;;;d3;d4s11;s5;s6;s9d13;s10d14;s7d9;s8d10;s11;s12s13s14;;d19;;s15s16;s19s20;;;s17s21;s18;d23s26s27s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s26;s27;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;-.0251,-2.1151,0;3.3633,-2.8353,0;-.9761,-2.4241,0;4.1065,-3.5044,0;-.4409,-4.0714,0;2.9475,-4.7916,0;1.5,-.866,0;1,-1.7321,0;.7181,-2.7842,0;2.4123,-3.1443,0;.5102,-3.7624,0;2.2044,-4.1225,0;-1.184,-3.4022,0;3.8986,-4.4826,0;2.4781,-1.0739,0;1.6691,-2.4752,0;-2.343,-4.6894,0;3.2213,-.4048,0;7.1012,-5.0355,0;1.2533,-4.4315,0;2.5827,-2.0685,0;6.4591,-6.2956,0;5.8411,-4.3935,0;-2.1351,-3.7113,0;5.1991,-5.6536,0;6.1501,-5.3446,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;.0789,-1.626,0;3.4673,-2.3462,0;-1.3477,-2.0895,0;4.582,-3.3499,0;-.5449,-4.5604,0;2.8435,-5.2807,0;-2.8321,-4.5855,0;-1.8539,-4.7934,0;-2.447,-5.1785,0;6.9482,-6.3996,0;6.1757,-4.0219,0;

Duplicates ChEBI37917

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37917.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37917.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37917.sdf

Formula	C₂₁H₁₅O₈P
MW	426.32
InChIKey	QWBZNOKUBXSLRE-DVIAZDKANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.7347
PSA	121.33
MR	103.862
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.48745
PM7_Total_Energy_ev	-5321.44136
PM7_Electronic_Energy_ev	-41261.92493
PM7_Dipole_Debye	4.58641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.093
PM7_LUMO_Energy_ev	-1.138
PM7_COSMO_Area_square_ang	387.14
PM7_COSMO_Volue_cubic_ang	444.56
PM7_Electron_Affinity_ev	1.138
PM7_Ionization_Energy_ev	9.093
PM7_Energy_Gap_ev	7.955
PM7_Global_Hardness_ev	3.9775
PM7_Global_Softness_ev	0.251414204902577
PM7_Chemical_Potential_ev	-5.1155
PM7_Electronigativity_ev	5.1155
PM7_Back_Donation_Energy_ev	-0.994375
PM7_Electrophilicity_ev	3.2895462287869264
OPENEYE_Name	[(1~{S})-6'-methoxy-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate
SMILES	c1ccc2c(c1)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)OP(=O)(O)O)OC
Canonical_SMILES	COc1ccc2c(c1)Oc1c([C@]32OC(=O)c2c3cccc2)ccc(c1)OP(=O)(O)O
InChI	1/C21H15O8P/c1-26-12-6-8-16-18(10-12)27-19-11-13(29-30(23,24)25)7-9-17(19)21(16)15-5-3-2-4-14(15)20(22)28-21/h2-11H,1H3,(H2,23,24,25)/f/h23-24H
InChI_3D	1S/C21H15O8P/c1-26-12-6-8-16-18(10-12)27-19-11-13(29-30(23,24)25)7-9-17(19)21(16)15-5-3-2-4-14(15)20(22)28-21/h2-11H,1H3,(H2,23,24,25)/t21-/m0/s1
AuxInfo	1/1/N:21,1,2,3,4,7,8,5,6,9,10,17,18,11,12,13,14,15,16,19,20,22,23,26,27,28,24,25,29,30/E:(23,24,25)/F:21,1,2,3,4,7,8,5,6,9,10,17,18,11,12,13,14,15,16,19,20,22,26,27,23,28,24,25,29,30/E:(23,24)/rA:45cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;;;d3;d4s11;s5;s6;s9d13;s10d14;s7d9;s8d10;s11;s12s13s14;;d19;;s15s16;s19s20;;;s17s21;s18;d23s26s27s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s26;s27;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;-.0251,-2.1151,0;3.3633,-2.8353,0;-.9761,-2.4241,0;4.1065,-3.5044,0;-.4409,-4.0714,0;2.9475,-4.7916,0;1.5,-.866,0;1,-1.7321,0;.7181,-2.7842,0;2.4123,-3.1443,0;.5102,-3.7624,0;2.2044,-4.1225,0;-1.184,-3.4022,0;3.8986,-4.4826,0;2.4781,-1.0739,0;1.6691,-2.4752,0;-2.343,-4.6894,0;3.2213,-.4048,0;7.1012,-5.0355,0;1.2533,-4.4315,0;2.5827,-2.0685,0;6.4591,-6.2956,0;5.8411,-4.3935,0;-2.1351,-3.7113,0;5.1991,-5.6536,0;6.1501,-5.3446,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;.0789,-1.626,0;3.4673,-2.3462,0;-1.3477,-2.0895,0;4.582,-3.3499,0;-.5449,-4.5604,0;2.8435,-5.2807,0;-2.8321,-4.5855,0;-1.8539,-4.7934,0;-2.447,-5.1785,0;6.9482,-6.3996,0;6.1757,-4.0219,0;
Duplicates	ChEBI37917
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37917.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37917.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37917.sdf