CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07771 (7251)

Formula C₁₇H₃₀NO₅P

MW 359.4

InChIKey JAOBYUCYSAOLHS-FMKOGKGQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 4.022

PSA 105.67

MR 97.4848

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.75749

PM7_Total_Energy_ev -4332.71614

PM7_Electronic_Energy_ev -34220.47058

PM7_Dipole_Debye 5.98019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.932

PM7_LUMO_Energy_ev 0.113

PM7_COSMO_Area_square_ang 369.65

PM7_COSMO_Volue_cubic_ang 468.98

PM7_Electron_Affinity_ev -0.113

PM7_Ionization_Energy_ev 8.932

PM7_Energy_Gap_ev 9.045

PM7_Global_Hardness_ev 4.5225

PM7_Global_Softness_ev 0.22111663902708678

PM7_Chemical_Potential_ev -4.4095

PM7_Electronigativity_ev 4.4095

PM7_Back_Donation_Energy_ev -1.130625

PM7_Electrophilicity_ev 2.1496617191818683

OPENEYE_Name [2-oxo-2-[[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]amino]ethyl]phosphonic acid

SMILES C(=C(C)C)CCC(=CCCC(=CCONC(=O)CP(=O)(O)O)C)C

Canonical_SMILES C/C(=CCONC(=O)CP(=O)(O)O)/CC/C=C(/CCC=C(C)C)C

InChI 1/C17H30NO5P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-23-18-17(19)13-24(20,21)22/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,18,19)(H2,20,21,22)/f/h18,20-21H

InChI_3D 1S/C17H30NO5P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-23-18-17(19)13-24(20,21)22/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,18,19)(H2,20,21,22)/b15-9+,16-11+

AuxInfo 1/1/N:8,9,10,11,12,13,1,15,2,16,3,14,17,4,5,6,7,18,19,20,21,22,23,24/E:(1,2)(20,21,22)/F:8,9,10,11,12,13,1,15,2,16,3,14,17,4,5,6,7,18,19,21,22,20,23,24/E:(1,2)(20,21)/rA:54nCCCCCCCCCCCCCCCCCNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;;s4;s4;s5;s6;s1;s2;s3;s5s12;s6s13;s7;s7;d7;;;;s14s18;s17d20s21s22;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s22;/rC:;-2.5,2.5981,0;-3.5,6.0622,0;-.5,-.866,0;-1.5,2.5981,0;-4,5.1962,0;0,6.9282,0;0,-1.7321,0;-1.5,-.866,0;-1,3.4641,0;-5,5.1962,0;-.5,.866,0;-3,3.4641,0;-2.5,6.0622,0;-1,1.7321,0;-3.5,4.3301,0;.5,7.7942,0;-1,6.9282,0;.5,6.0622,0;1.866,8.1603,0;.134,9.1603,0;1.5,9.5263,0;-1.5,6.0622,0;1,8.6603,0;.5,0,0;-2.75,2.1651,0;-3.75,6.4952,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.433,3.7141,0;-.567,3.2141,0;-.75,3.8971,0;-5,5.6962,0;-5,4.6962,0;-5.5,5.1962,0;-.067,1.116,0;-.933,.616,0;-2.567,3.7141,0;-3.433,3.2141,0;-2.5,5.5622,0;-2.5,6.5622,0;-.567,1.9821,0;-1.433,1.4821,0;-3.933,4.0801,0;-3.067,4.5801,0;.933,7.5442,0;.067,8.0442,0;-1.25,7.3612,0;.134,9.6603,0;2,9.5263,0;

Duplicates DB07771

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07771.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07771.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07771.sdf

Formula	C₁₇H₃₀NO₅P
MW	359.4
InChIKey	JAOBYUCYSAOLHS-FMKOGKGQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	4.022
PSA	105.67
MR	97.4848
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.75749
PM7_Total_Energy_ev	-4332.71614
PM7_Electronic_Energy_ev	-34220.47058
PM7_Dipole_Debye	5.98019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.932
PM7_LUMO_Energy_ev	0.113
PM7_COSMO_Area_square_ang	369.65
PM7_COSMO_Volue_cubic_ang	468.98
PM7_Electron_Affinity_ev	-0.113
PM7_Ionization_Energy_ev	8.932
PM7_Energy_Gap_ev	9.045
PM7_Global_Hardness_ev	4.5225
PM7_Global_Softness_ev	0.22111663902708678
PM7_Chemical_Potential_ev	-4.4095
PM7_Electronigativity_ev	4.4095
PM7_Back_Donation_Energy_ev	-1.130625
PM7_Electrophilicity_ev	2.1496617191818683
OPENEYE_Name	[2-oxo-2-[[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]amino]ethyl]phosphonic acid
SMILES	C(=C(C)C)CCC(=CCCC(=CCONC(=O)CP(=O)(O)O)C)C
Canonical_SMILES	C/C(=CCONC(=O)CP(=O)(O)O)/CC/C=C(/CCC=C(C)C)C
InChI	1/C17H30NO5P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-23-18-17(19)13-24(20,21)22/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,18,19)(H2,20,21,22)/f/h18,20-21H
InChI_3D	1S/C17H30NO5P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-23-18-17(19)13-24(20,21)22/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,18,19)(H2,20,21,22)/b15-9+,16-11+
AuxInfo	1/1/N:8,9,10,11,12,13,1,15,2,16,3,14,17,4,5,6,7,18,19,20,21,22,23,24/E:(1,2)(20,21,22)/F:8,9,10,11,12,13,1,15,2,16,3,14,17,4,5,6,7,18,19,21,22,20,23,24/E:(1,2)(20,21)/rA:54nCCCCCCCCCCCCCCCCCNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;;s4;s4;s5;s6;s1;s2;s3;s5s12;s6s13;s7;s7;d7;;;;s14s18;s17d20s21s22;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s22;/rC:;-2.5,2.5981,0;-3.5,6.0622,0;-.5,-.866,0;-1.5,2.5981,0;-4,5.1962,0;0,6.9282,0;0,-1.7321,0;-1.5,-.866,0;-1,3.4641,0;-5,5.1962,0;-.5,.866,0;-3,3.4641,0;-2.5,6.0622,0;-1,1.7321,0;-3.5,4.3301,0;.5,7.7942,0;-1,6.9282,0;.5,6.0622,0;1.866,8.1603,0;.134,9.1603,0;1.5,9.5263,0;-1.5,6.0622,0;1,8.6603,0;.5,0,0;-2.75,2.1651,0;-3.75,6.4952,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.433,3.7141,0;-.567,3.2141,0;-.75,3.8971,0;-5,5.6962,0;-5,4.6962,0;-5.5,5.1962,0;-.067,1.116,0;-.933,.616,0;-2.567,3.7141,0;-3.433,3.2141,0;-2.5,5.5622,0;-2.5,6.5622,0;-.567,1.9821,0;-1.433,1.4821,0;-3.933,4.0801,0;-3.067,4.5801,0;.933,7.5442,0;.067,8.0442,0;-1.25,7.3612,0;.134,9.6603,0;2,9.5263,0;
Duplicates	DB07771
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07771.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07771.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07771.sdf