CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11664_p7 (9363)

Formula C₁₂H₁₆N₂O₄P

MW 283.24

InChIKey QVDSEJDULKLHCG-BIYSMJCHNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.28

logP 0.3264

PSA 96.8

MR 74.5115

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.154

PM7_Total_Energy_ev -3421.00195

PM7_Electronic_Energy_ev -23134.26127

PM7_Dipole_Debye 21.61899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.328

PM7_LUMO_Energy_ev 2.6

PM7_COSMO_Area_square_ang 269.25

PM7_COSMO_Volue_cubic_ang 311.33

PM7_Electron_Affinity_ev -2.6

PM7_Ionization_Energy_ev 3.328

PM7_Energy_Gap_ev 5.928

PM7_Global_Hardness_ev 2.964

PM7_Global_Softness_ev 0.33738191632928477

PM7_Chemical_Potential_ev -0.364

PM7_Electronigativity_ev 0.364

PM7_Back_Donation_Energy_ev -0.741

PM7_Electrophilicity_ev 0.022350877192982455

OPENEYE_Name [3-[2-(dimethylammonio)ethyl]-1~{H}-indol-4-yl] phosphate

SMILES c1cc2c(c(c[nH]2)CC[NH+](C)C)c(c1)OP(=O)([O-])[O-]

Canonical_SMILES C[NH+](CCc1c[nH]c2c1c(ccc2)OP(=O)(O)O)C

InChI 1/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)/p-1/fC12H16N2O4P/h14H/q-1

InChI_3D 1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)/p+1

AuxInfo 1/1/N:9,10,1,2,3,11,12,4,6,7,8,5,13,14,15,16,17,18,19/E:(1,2)(15,16,17)/F:m/E:m/rA:35nCCCCCCCCCCCCNN+OO-O-OPHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;;s6;s11;s4s7;s9s10s12;;;;s8;d15s16s17s18;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;2.6696,-3.4747,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.8655,-3.2469,0;.5004,-3.6136,0;-.4987,-1.8811,0;.8671,-2.2478,0;.0008,-2.7473,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;2.8241,-3.9502,0;2.5152,-2.9991,0;2.1941,-3.6292,0;3.4541,-4.2713,0;4.4052,-3.9623,0;4.0842,-4.5923,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.0962,-3.0112,0;

Duplicates DB11664_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11664_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11664_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11664_p7.sdf

Formula	C₁₂H₁₆N₂O₄P
MW	283.24
InChIKey	QVDSEJDULKLHCG-BIYSMJCHNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.28
logP	0.3264
PSA	96.8
MR	74.5115
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.154
PM7_Total_Energy_ev	-3421.00195
PM7_Electronic_Energy_ev	-23134.26127
PM7_Dipole_Debye	21.61899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.328
PM7_LUMO_Energy_ev	2.6
PM7_COSMO_Area_square_ang	269.25
PM7_COSMO_Volue_cubic_ang	311.33
PM7_Electron_Affinity_ev	-2.6
PM7_Ionization_Energy_ev	3.328
PM7_Energy_Gap_ev	5.928
PM7_Global_Hardness_ev	2.964
PM7_Global_Softness_ev	0.33738191632928477
PM7_Chemical_Potential_ev	-0.364
PM7_Electronigativity_ev	0.364
PM7_Back_Donation_Energy_ev	-0.741
PM7_Electrophilicity_ev	0.022350877192982455
OPENEYE_Name	[3-[2-(dimethylammonio)ethyl]-1~{H}-indol-4-yl] phosphate
SMILES	c1cc2c(c(c[nH]2)CC[NH+](C)C)c(c1)OP(=O)([O-])[O-]
Canonical_SMILES	C[NH+](CCc1c[nH]c2c1c(ccc2)OP(=O)(O)O)C
InChI	1/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)/p-1/fC12H16N2O4P/h14H/q-1
InChI_3D	1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)/p+1
AuxInfo	1/1/N:9,10,1,2,3,11,12,4,6,7,8,5,13,14,15,16,17,18,19/E:(1,2)(15,16,17)/F:m/E:m/rA:35nCCCCCCCCCCCCNN+OO-O-OPHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;;s6;s11;s4s7;s9s10s12;;;;s8;d15s16s17s18;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;2.6696,-3.4747,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.8655,-3.2469,0;.5004,-3.6136,0;-.4987,-1.8811,0;.8671,-2.2478,0;.0008,-2.7473,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;2.8241,-3.9502,0;2.5152,-2.9991,0;2.1941,-3.6292,0;3.4541,-4.2713,0;4.4052,-3.9623,0;4.0842,-4.5923,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.0962,-3.0112,0;
Duplicates	DB11664_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11664_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11664_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11664_p7.sdf