CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14650 (11939)

Formula C₁₁H₁₂O₈P₂

MW 334.16

InChIKey JTNHOVZOOVVGHI-XGKPEAOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 2.0912

PSA 153.14

MR 74.2582

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -436.94913

PM7_Total_Energy_ev -4232.4082

PM7_Electronic_Energy_ev -26309.4008

PM7_Dipole_Debye 2.6186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.072

PM7_LUMO_Energy_ev -1.254

PM7_COSMO_Area_square_ang 297.79

PM7_COSMO_Volue_cubic_ang 331.84

PM7_Electron_Affinity_ev 1.254

PM7_Ionization_Energy_ev 8.072

PM7_Energy_Gap_ev 6.818

PM7_Global_Hardness_ev 3.409

PM7_Global_Softness_ev 0.2933411557641537

PM7_Chemical_Potential_ev -4.663

PM7_Electronigativity_ev 4.663

PM7_Back_Donation_Energy_ev -0.85225

PM7_Electrophilicity_ev 3.189141830448812

OPENEYE_Name (2-methyl-4-phosphonooxy-1-naphthyl) dihydrogen phosphate

SMILES c1ccc2c(c1)c(cc(c2OP(=O)(O)O)C)OP(=O)(O)O

Canonical_SMILES Cc1cc(OP(=O)(O)O)c2c(c1OP(=O)(O)O)cccc2

InChI 1/C11H12O8P2/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17/h2-6H,1H3,(H2,12,13,14)(H2,15,16,17)/f/h12-13,15-16H

InChI_3D 1S/C11H12O8P2/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17/h2-6H,1H3,(H2,12,13,14)(H2,15,16,17)

AuxInfo 1/1/N:11,1,2,3,4,5,8,6,7,9,10,12,14,15,13,16,17,18,19,20,21/E:(12,13,14)(15,16,17)/F:11,1,2,3,4,5,8,6,7,9,10,14,15,12,16,17,13,18,19,20,21/E:(12,13)(15,16)/rA:33nCCCCCCCCCCCOOOOOOOOPPHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5s6;s7d8;s8;;;;;;;s9;s10;d12s14s15s18;d13s16s17s19;s1;s2;s3;s4;s5;s11;s11;s11;s14;s15;s16;s17;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;4.3394,1.5081,0;4.3355,-3.2491,0;1.2315,2.8927,0;2.9695,-3.615,0;3.9697,-1.883,0;.8618,4.2578,0;2.2268,4.6274,0;2.6036,-2.2489,0;2.5965,3.2624,0;3.4696,-2.749,0;1.7292,3.7601,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;4.0893,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;3.2194,-4.048,0;4.4697,-1.8831,0;.4295,4.0066,0;2.7268,4.6288,0;

Duplicates DB14650

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14650.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14650.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14650.sdf

Formula	C₁₁H₁₂O₈P₂
MW	334.16
InChIKey	JTNHOVZOOVVGHI-XGKPEAOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	2.0912
PSA	153.14
MR	74.2582
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-436.94913
PM7_Total_Energy_ev	-4232.4082
PM7_Electronic_Energy_ev	-26309.4008
PM7_Dipole_Debye	2.6186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.072
PM7_LUMO_Energy_ev	-1.254
PM7_COSMO_Area_square_ang	297.79
PM7_COSMO_Volue_cubic_ang	331.84
PM7_Electron_Affinity_ev	1.254
PM7_Ionization_Energy_ev	8.072
PM7_Energy_Gap_ev	6.818
PM7_Global_Hardness_ev	3.409
PM7_Global_Softness_ev	0.2933411557641537
PM7_Chemical_Potential_ev	-4.663
PM7_Electronigativity_ev	4.663
PM7_Back_Donation_Energy_ev	-0.85225
PM7_Electrophilicity_ev	3.189141830448812
OPENEYE_Name	(2-methyl-4-phosphonooxy-1-naphthyl) dihydrogen phosphate
SMILES	c1ccc2c(c1)c(cc(c2OP(=O)(O)O)C)OP(=O)(O)O
Canonical_SMILES	Cc1cc(OP(=O)(O)O)c2c(c1OP(=O)(O)O)cccc2
InChI	1/C11H12O8P2/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17/h2-6H,1H3,(H2,12,13,14)(H2,15,16,17)/f/h12-13,15-16H
InChI_3D	1S/C11H12O8P2/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17/h2-6H,1H3,(H2,12,13,14)(H2,15,16,17)
AuxInfo	1/1/N:11,1,2,3,4,5,8,6,7,9,10,12,14,15,13,16,17,18,19,20,21/E:(12,13,14)(15,16,17)/F:11,1,2,3,4,5,8,6,7,9,10,14,15,12,16,17,13,18,19,20,21/E:(12,13)(15,16)/rA:33nCCCCCCCCCCCOOOOOOOOPPHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5s6;s7d8;s8;;;;;;;s9;s10;d12s14s15s18;d13s16s17s19;s1;s2;s3;s4;s5;s11;s11;s11;s14;s15;s16;s17;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;4.3394,1.5081,0;4.3355,-3.2491,0;1.2315,2.8927,0;2.9695,-3.615,0;3.9697,-1.883,0;.8618,4.2578,0;2.2268,4.6274,0;2.6036,-2.2489,0;2.5965,3.2624,0;3.4696,-2.749,0;1.7292,3.7601,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;4.0893,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;3.2194,-4.048,0;4.4697,-1.8831,0;.4295,4.0066,0;2.7268,4.6288,0;
Duplicates	DB14650
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14650.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14650.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14650.sdf