CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04143 (4442)

Formula C₁₁H₁₄NO₆P

MW 287.21

InChIKey NQEQTYPJSIEPHW-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.08

logP 0.6715

PSA 132.82

MR 67.2744

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.92881

PM7_Total_Energy_ev -3676.23955

PM7_Electronic_Energy_ev -23939.26401

PM7_Dipole_Debye 4.45

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.531

PM7_LUMO_Energy_ev -0.365

PM7_COSMO_Area_square_ang 260.1

PM7_COSMO_Volue_cubic_ang 307.95

PM7_Electron_Affinity_ev 0.365

PM7_Ionization_Energy_ev 8.531

PM7_Energy_Gap_ev 8.166

PM7_Global_Hardness_ev 4.083

PM7_Global_Softness_ev 0.24491795248591722

PM7_Chemical_Potential_ev -4.448

PM7_Electronigativity_ev 4.448

PM7_Back_Donation_Energy_ev -1.02075

PM7_Electrophilicity_ev 2.4228145971099684

OPENEYE_Name [(2~{R},3~{S})-2,3-dihydroxy-3-(1~{H}-indol-3-yl)propyl] dihydrogen phosphate

SMILES c1ccc2c(c1)c(c[nH]2)C(C(COP(=O)(O)O)O)O

Canonical_SMILES O[C@@H]([C@H](c1c[nH]c2c1cccc2)O)COP(=O)(O)O

InChI 1/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/f/h15-16H

InChI_3D 1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/t10-,11+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,9,6,7,8,11,10,12,15,14,13,16,17,18,19/E:(15,16,17)/F:1,2,3,4,5,9,6,7,8,11,10,12,15,14,16,17,13,18,19/E:(15,16)/rA:33cCCCCCCCCCCCNOOOOOOPHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9s10;s5s8;;s10;s11;;;s9;d13s16s17s18;s1;s2;s3;s4;s5;s9;s9;s10;s11;s12;s14;s15;s16;s17;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.6207,-3.1657,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.5476,-6.0189,0;3.9538,-.9546,0;2.3607,-2.5236,0;3.2876,-5.3768,0;5.1897,-4.7589,0;3.9297,-4.1168,0;4.2387,-5.0679,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.0962,-3.0112,0;3.1452,-3.3202,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.0578,-.4655,0;2.2567,-3.0127,0;3.1836,-5.8659,0;5.2937,-4.2698,0;

Duplicates DB04143

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04143.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04143.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04143.sdf

Formula	C₁₁H₁₄NO₆P
MW	287.21
InChIKey	NQEQTYPJSIEPHW-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.08
logP	0.6715
PSA	132.82
MR	67.2744
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.92881
PM7_Total_Energy_ev	-3676.23955
PM7_Electronic_Energy_ev	-23939.26401
PM7_Dipole_Debye	4.45
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.531
PM7_LUMO_Energy_ev	-0.365
PM7_COSMO_Area_square_ang	260.1
PM7_COSMO_Volue_cubic_ang	307.95
PM7_Electron_Affinity_ev	0.365
PM7_Ionization_Energy_ev	8.531
PM7_Energy_Gap_ev	8.166
PM7_Global_Hardness_ev	4.083
PM7_Global_Softness_ev	0.24491795248591722
PM7_Chemical_Potential_ev	-4.448
PM7_Electronigativity_ev	4.448
PM7_Back_Donation_Energy_ev	-1.02075
PM7_Electrophilicity_ev	2.4228145971099684
OPENEYE_Name	[(2~{R},3~{S})-2,3-dihydroxy-3-(1~{H}-indol-3-yl)propyl] dihydrogen phosphate
SMILES	c1ccc2c(c1)c(c[nH]2)C(C(COP(=O)(O)O)O)O
Canonical_SMILES	O[C@@H]([C@H](c1c[nH]c2c1cccc2)O)COP(=O)(O)O
InChI	1/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/f/h15-16H
InChI_3D	1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/t10-,11+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,9,6,7,8,11,10,12,15,14,13,16,17,18,19/E:(15,16,17)/F:1,2,3,4,5,9,6,7,8,11,10,12,15,14,16,17,13,18,19/E:(15,16)/rA:33cCCCCCCCCCCCNOOOOOOPHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9s10;s5s8;;s10;s11;;;s9;d13s16s17s18;s1;s2;s3;s4;s5;s9;s9;s10;s11;s12;s14;s15;s16;s17;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.6207,-3.1657,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.5476,-6.0189,0;3.9538,-.9546,0;2.3607,-2.5236,0;3.2876,-5.3768,0;5.1897,-4.7589,0;3.9297,-4.1168,0;4.2387,-5.0679,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.0962,-3.0112,0;3.1452,-3.3202,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.0578,-.4655,0;2.2567,-3.0127,0;3.1836,-5.8659,0;5.2937,-4.2698,0;
Duplicates	DB04143
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04143.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04143.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04143.sdf