CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07893_s0 (7399)

Formula C₁₅H₂₂NO₆P

MW 343.32

InChIKey FJQWWGCHPFSERW-HHCUJAEKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 3.139

PSA 122.74

MR 85.9888

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -312.39476

PM7_Total_Energy_ev -4276.42914

PM7_Electronic_Energy_ev -29885.00392

PM7_Dipole_Debye 3.62359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev -0.372

PM7_COSMO_Area_square_ang 368.99

PM7_COSMO_Volue_cubic_ang 406.18

PM7_Electron_Affinity_ev 0.372

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 8.659

PM7_Global_Hardness_ev 4.3295

PM7_Global_Softness_ev 0.23097355352812102

PM7_Chemical_Potential_ev -4.7015

PM7_Electronigativity_ev 4.7015

PM7_Back_Donation_Energy_ev -1.082375

PM7_Electrophilicity_ev 2.552731522115718

OPENEYE_Name 4-[[(1~{R})-1-[hydroxy(phenoxy)phosphoryl]pentyl]amino]-4-oxo-butanoic acid

SMILES c1ccc(cc1)OP(=O)(C(CCCC)NC(=O)CCC(=O)O)O

Canonical_SMILES CCCC[C@@H]([P@](=O)(Oc1ccccc1)O)NC(=O)CCC(=O)O

InChI 1/C15H22NO6P/c1-2-3-9-14(16-13(17)10-11-15(18)19)23(20,21)22-12-7-5-4-6-8-12/h4-8,14H,2-3,9-11H2,1H3,(H,16,17)(H,18,19)(H,20,21)/f/h16,18,20H

InChI_3D 1S/C15H22NO6P/c1-2-3-9-14(16-13(17)10-11-15(18)19)23(20,21)22-12-7-5-4-6-8-12/h4-8,14H,2-3,9-11H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t14-/m1/s1

AuxInfo 1/1/N:9,12,13,1,2,3,4,5,14,10,11,6,7,15,8,16,17,18,20,19,21,22,23/E:(5,6)(7,8)(18,19)(20,21)/F:9,12,13,1,2,3,4,5,14,10,11,6,7,15,8,16,17,20,18,21,19,22,23/E:(5,6)(7,8)/rA:45cCCCCCCCCCCCCCCCNOOOOOOPHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s8s10;s9;s12;s13;s14;s7s15;d7;d8;;s8;;s6;s15d19s21s22;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.2321,5.6264,0;-1.268,8.2245,0;5.1962,6.7604,0;-.268,6.4925,0;-.768,7.3585,0;4.3301,6.2604,0;3.4641,5.7604,0;2.5981,5.2604,0;1.7321,4.7604,0;1.2321,5.6264,0;-.2679,4.7604,0;-.768,9.0905,0;.366,5.1264,0;-2.268,8.2245,0;1.366,3.3944,0;0,3.7604,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4462,6.3274,0;4.9462,7.1934,0;5.6292,7.0104,0;-.701,6.2425,0;.1651,6.7425,0;-.3349,7.6085,0;-1.201,7.1085,0;4.0801,6.6934,0;4.5801,5.8274,0;3.2141,6.1934,0;3.7141,5.3274,0;2.3481,5.6934,0;2.8481,4.8274,0;1.9821,4.3274,0;1.482,6.0594,0;-2.518,8.6575,0;1.866,3.3944,0;

Duplicates DB07893_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07893_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07893_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07893_s0.sdf

Formula	C₁₅H₂₂NO₆P
MW	343.32
InChIKey	FJQWWGCHPFSERW-HHCUJAEKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	3.139
PSA	122.74
MR	85.9888
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-312.39476
PM7_Total_Energy_ev	-4276.42914
PM7_Electronic_Energy_ev	-29885.00392
PM7_Dipole_Debye	3.62359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	-0.372
PM7_COSMO_Area_square_ang	368.99
PM7_COSMO_Volue_cubic_ang	406.18
PM7_Electron_Affinity_ev	0.372
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	8.659
PM7_Global_Hardness_ev	4.3295
PM7_Global_Softness_ev	0.23097355352812102
PM7_Chemical_Potential_ev	-4.7015
PM7_Electronigativity_ev	4.7015
PM7_Back_Donation_Energy_ev	-1.082375
PM7_Electrophilicity_ev	2.552731522115718
OPENEYE_Name	4-[[(1~{R})-1-[hydroxy(phenoxy)phosphoryl]pentyl]amino]-4-oxo-butanoic acid
SMILES	c1ccc(cc1)OP(=O)(C(CCCC)NC(=O)CCC(=O)O)O
Canonical_SMILES	CCCC[C@@H]([P@](=O)(Oc1ccccc1)O)NC(=O)CCC(=O)O
InChI	1/C15H22NO6P/c1-2-3-9-14(16-13(17)10-11-15(18)19)23(20,21)22-12-7-5-4-6-8-12/h4-8,14H,2-3,9-11H2,1H3,(H,16,17)(H,18,19)(H,20,21)/f/h16,18,20H
InChI_3D	1S/C15H22NO6P/c1-2-3-9-14(16-13(17)10-11-15(18)19)23(20,21)22-12-7-5-4-6-8-12/h4-8,14H,2-3,9-11H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t14-/m1/s1
AuxInfo	1/1/N:9,12,13,1,2,3,4,5,14,10,11,6,7,15,8,16,17,18,20,19,21,22,23/E:(5,6)(7,8)(18,19)(20,21)/F:9,12,13,1,2,3,4,5,14,10,11,6,7,15,8,16,17,20,18,21,19,22,23/E:(5,6)(7,8)/rA:45cCCCCCCCCCCCCCCCNOOOOOOPHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s8s10;s9;s12;s13;s14;s7s15;d7;d8;;s8;;s6;s15d19s21s22;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.2321,5.6264,0;-1.268,8.2245,0;5.1962,6.7604,0;-.268,6.4925,0;-.768,7.3585,0;4.3301,6.2604,0;3.4641,5.7604,0;2.5981,5.2604,0;1.7321,4.7604,0;1.2321,5.6264,0;-.2679,4.7604,0;-.768,9.0905,0;.366,5.1264,0;-2.268,8.2245,0;1.366,3.3944,0;0,3.7604,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4462,6.3274,0;4.9462,7.1934,0;5.6292,7.0104,0;-.701,6.2425,0;.1651,6.7425,0;-.3349,7.6085,0;-1.201,7.1085,0;4.0801,6.6934,0;4.5801,5.8274,0;3.2141,6.1934,0;3.7141,5.3274,0;2.3481,5.6934,0;2.8481,4.8274,0;1.9821,4.3274,0;1.482,6.0594,0;-2.518,8.6575,0;1.866,3.3944,0;
Duplicates	DB07893_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07893_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07893_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07893_s0.sdf