CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03171 (3445)

Formula C₁₁H₁₄NO₄P

MW 255.21

InChIKey NKEZSFZOUIIZFL-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

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 1.44

logP 2.2098

PSA 92.36

MR 64.9508

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.65634

PM7_Total_Energy_ev -3085.84156

PM7_Electronic_Energy_ev -19352.61701

PM7_Dipole_Debye 4.16977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.357

PM7_LUMO_Energy_ev -0.095

PM7_COSMO_Area_square_ang 244.37

PM7_COSMO_Volue_cubic_ang 285.32

PM7_Electron_Affinity_ev 0.095

PM7_Ionization_Energy_ev 8.357

PM7_Energy_Gap_ev 8.262

PM7_Global_Hardness_ev 4.131

PM7_Global_Softness_ev 0.2420721374969741

PM7_Chemical_Potential_ev -4.226

PM7_Electronigativity_ev 4.226

PM7_Back_Donation_Energy_ev -1.03275

PM7_Electrophilicity_ev 2.161592350520455

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

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

Canonical_SMILES OP(=O)(OCCCc1c[nH]c2c1cccc2)O

InChI 1/C11H14NO4P/c13-17(14,15)16-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12H,3-4,7H2,(H2,13,14,15)/f/h13-14H

InChI_3D 1S/C11H14NO4P/c13-17(14,15)16-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12H,3-4,7H2,(H2,13,14,15)

AuxInfo 1/1/N:1,2,10,9,3,4,11,5,7,6,8,12,13,14,15,16,17/E:(13,14,15)/F:1,2,10,9,3,4,11,5,7,6,8,12,14,15,13,16,17/E:(13,14)/rA:31nCCCCCCCCCCCNOOOOPHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;s9;s10;s5s8;;;;s11;d13s14s15s16;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s14;s15;/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;3.0028,-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;4.2386,-5.0679,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;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 DB03171

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03171.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03171.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03171.sdf

Formula	C₁₁H₁₄NO₄P
MW	255.21
InChIKey	NKEZSFZOUIIZFL-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
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	1.44
logP	2.2098
PSA	92.36
MR	64.9508
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.65634
PM7_Total_Energy_ev	-3085.84156
PM7_Electronic_Energy_ev	-19352.61701
PM7_Dipole_Debye	4.16977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.357
PM7_LUMO_Energy_ev	-0.095
PM7_COSMO_Area_square_ang	244.37
PM7_COSMO_Volue_cubic_ang	285.32
PM7_Electron_Affinity_ev	0.095
PM7_Ionization_Energy_ev	8.357
PM7_Energy_Gap_ev	8.262
PM7_Global_Hardness_ev	4.131
PM7_Global_Softness_ev	0.2420721374969741
PM7_Chemical_Potential_ev	-4.226
PM7_Electronigativity_ev	4.226
PM7_Back_Donation_Energy_ev	-1.03275
PM7_Electrophilicity_ev	2.161592350520455
OPENEYE_Name	3-(1~{H}-indol-3-yl)propyl dihydrogen phosphate
SMILES	c1ccc2c(c1)c(c[nH]2)CCCOP(=O)(O)O
Canonical_SMILES	OP(=O)(OCCCc1c[nH]c2c1cccc2)O
InChI	1/C11H14NO4P/c13-17(14,15)16-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12H,3-4,7H2,(H2,13,14,15)/f/h13-14H
InChI_3D	1S/C11H14NO4P/c13-17(14,15)16-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12H,3-4,7H2,(H2,13,14,15)
AuxInfo	1/1/N:1,2,10,9,3,4,11,5,7,6,8,12,13,14,15,16,17/E:(13,14,15)/F:1,2,10,9,3,4,11,5,7,6,8,12,14,15,13,16,17/E:(13,14)/rA:31nCCCCCCCCCCCNOOOOPHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;s9;s10;s5s8;;;;s11;d13s14s15s16;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s14;s15;/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;3.0028,-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;4.2386,-5.0679,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;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	DB03171
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03171.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03171.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03171.sdf