CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07773 (7252)

Formula C₁₁H₁₃FNO₄P

MW 273.2

InChIKey YVYGGBFCYXRNKM-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 2.3489

PSA 92.36

MR 64.9088

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.20568

PM7_Total_Energy_ev -3538.00159

PM7_Electronic_Energy_ev -21452.92211

PM7_Dipole_Debye 5.91799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.602

PM7_LUMO_Energy_ev -0.45

PM7_COSMO_Area_square_ang 254.4

PM7_COSMO_Volue_cubic_ang 296.13

PM7_Electron_Affinity_ev 0.45

PM7_Ionization_Energy_ev 8.602

PM7_Energy_Gap_ev 8.152

PM7_Global_Hardness_ev 4.076

PM7_Global_Softness_ev 0.24533856722276742

PM7_Chemical_Potential_ev -4.526

PM7_Electronigativity_ev 4.526

PM7_Back_Donation_Energy_ev -1.019

PM7_Electrophilicity_ev 2.5128405299313052

OPENEYE_Name 3-(5-fluoro-1~{H}-indol-3-yl)propyl dihydrogen phosphate

SMILES c1cc(cc2c1[nH]cc2CCCOP(=O)(O)O)F

Canonical_SMILES Fc1ccc2c(c1)c(CCCOP(=O)(O)O)c[nH]2

InChI 1/C11H13FNO4P/c12-9-3-4-11-10(6-9)8(7-13-11)2-1-5-17-18(14,15)16/h3-4,6-7,13H,1-2,5H2,(H2,14,15,16)/f/h14-15H

InChI_3D 1S/C11H13FNO4P/c12-9-3-4-11-10(6-9)8(7-13-11)2-1-5-17-18(14,15)16/h3-4,6-7,13H,1-2,5H2,(H2,14,15,16)

AuxInfo 1/1/N:10,9,2,1,11,3,4,6,8,5,7,17,12,13,14,15,16,18/E:(14,15,16)/F:10,9,2,1,11,3,4,6,8,5,7,17,12,14,15,13,16,18/E:(14,15)/rA:31nCCCCCCCCCCCNOOOOFPHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;s6;s9;s10;s4s7;;;;s11;s8;d13s14s15s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s14;s15;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.0028,-1.2636,0;3.3117,-2.2146,0;3.6207,-3.1657,0;2.6938,1.3169,0;4.5476,-6.0189,0;3.2876,-5.3768,0;5.1897,-4.7589,0;3.9297,-4.1168,0;-.8653,-.5013,0;4.2387,-5.0679,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;4.0962,-3.0112,0;3.1452,-3.3202,0;2.8483,1.7924,0;3.1836,-5.8659,0;5.2937,-4.2698,0;

Duplicates DB07773

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07773.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07773.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07773.sdf

Formula	C₁₁H₁₃FNO₄P
MW	273.2
InChIKey	YVYGGBFCYXRNKM-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	2.3489
PSA	92.36
MR	64.9088
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.20568
PM7_Total_Energy_ev	-3538.00159
PM7_Electronic_Energy_ev	-21452.92211
PM7_Dipole_Debye	5.91799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.602
PM7_LUMO_Energy_ev	-0.45
PM7_COSMO_Area_square_ang	254.4
PM7_COSMO_Volue_cubic_ang	296.13
PM7_Electron_Affinity_ev	0.45
PM7_Ionization_Energy_ev	8.602
PM7_Energy_Gap_ev	8.152
PM7_Global_Hardness_ev	4.076
PM7_Global_Softness_ev	0.24533856722276742
PM7_Chemical_Potential_ev	-4.526
PM7_Electronigativity_ev	4.526
PM7_Back_Donation_Energy_ev	-1.019
PM7_Electrophilicity_ev	2.5128405299313052
OPENEYE_Name	3-(5-fluoro-1~{H}-indol-3-yl)propyl dihydrogen phosphate
SMILES	c1cc(cc2c1[nH]cc2CCCOP(=O)(O)O)F
Canonical_SMILES	Fc1ccc2c(c1)c(CCCOP(=O)(O)O)c[nH]2
InChI	1/C11H13FNO4P/c12-9-3-4-11-10(6-9)8(7-13-11)2-1-5-17-18(14,15)16/h3-4,6-7,13H,1-2,5H2,(H2,14,15,16)/f/h14-15H
InChI_3D	1S/C11H13FNO4P/c12-9-3-4-11-10(6-9)8(7-13-11)2-1-5-17-18(14,15)16/h3-4,6-7,13H,1-2,5H2,(H2,14,15,16)
AuxInfo	1/1/N:10,9,2,1,11,3,4,6,8,5,7,17,12,13,14,15,16,18/E:(14,15,16)/F:10,9,2,1,11,3,4,6,8,5,7,17,12,14,15,13,16,18/E:(14,15)/rA:31nCCCCCCCCCCCNOOOOFPHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;s6;s9;s10;s4s7;;;;s11;s8;d13s14s15s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s14;s15;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.0028,-1.2636,0;3.3117,-2.2146,0;3.6207,-3.1657,0;2.6938,1.3169,0;4.5476,-6.0189,0;3.2876,-5.3768,0;5.1897,-4.7589,0;3.9297,-4.1168,0;-.8653,-.5013,0;4.2387,-5.0679,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;4.0962,-3.0112,0;3.1452,-3.3202,0;2.8483,1.7924,0;3.1836,-5.8659,0;5.2937,-4.2698,0;
Duplicates	DB07773
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07773.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07773.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07773.sdf