CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100022_m2 (22)

Formula C₁₇H₂₈NO₆P

MW 373.39

InChIKey RMCWKOUAIHAKDP-JUCUUJKYNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP 3.9536

PSA 114.9

MR 98.5698

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.44486

PM7_Total_Energy_ev -4601.2798

PM7_Electronic_Energy_ev -37869.44789

PM7_Dipole_Debye 20.0115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.691

PM7_LUMO_Energy_ev 6.373

PM7_COSMO_Area_square_ang 348.18

PM7_COSMO_Volue_cubic_ang 479.53

PM7_Electron_Affinity_ev -6.373

PM7_Ionization_Energy_ev 0.691

PM7_Energy_Gap_ev 7.064

PM7_Global_Hardness_ev 3.532

PM7_Global_Softness_ev 0.28312570781426954

PM7_Chemical_Potential_ev 2.841

PM7_Electronigativity_ev -2.841

PM7_Back_Donation_Energy_ev -0.883

PM7_Electrophilicity_ev 1.1425935730464327

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

SMILES C(=C(C)C)CCC(=CCCC(=CCONC(=O)COP(=O)([O-])[O-])C)C

Canonical_SMILES O=C(COP(=O)(O)O)NOC/C=C(/CC/C=C(/CCC=C(C)C)C)C

InChI 1/C17H30NO6P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-23-18-17(19)13-24-25(20,21)22/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,18,19)(H2,20,21,22)/p-2/fC17H28NO6P/h18H/q-2

InChI_3D 1S/C17H30NO6P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-23-18-17(19)13-24-25(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:8,9,10,11,12,13,1,15,2,16,3,14,17,4,5,6,7,18,21,19,20,22,23,24,25/E:(1,2)(20,21,22)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCNO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;;s4;s4;s5;s6;s1;s2;s3;s5s12;s6s13;s7;s7;;;d7;;s14s18;s17;s19s20d22s24;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;/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;2,10.3923,0;.634,10.0263,0;.5,6.0622,0;2.366,9.0263,0;-1.5,6.0622,0;1,8.6603,0;1.5,9.5263,0;.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;

Duplicates CHEMBL100022_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100022_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100022_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100022_m2.sdf

Formula	C₁₇H₂₈NO₆P
MW	373.39
InChIKey	RMCWKOUAIHAKDP-JUCUUJKYNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	3.9536
PSA	114.9
MR	98.5698
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.44486
PM7_Total_Energy_ev	-4601.2798
PM7_Electronic_Energy_ev	-37869.44789
PM7_Dipole_Debye	20.0115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.691
PM7_LUMO_Energy_ev	6.373
PM7_COSMO_Area_square_ang	348.18
PM7_COSMO_Volue_cubic_ang	479.53
PM7_Electron_Affinity_ev	-6.373
PM7_Ionization_Energy_ev	0.691
PM7_Energy_Gap_ev	7.064
PM7_Global_Hardness_ev	3.532
PM7_Global_Softness_ev	0.28312570781426954
PM7_Chemical_Potential_ev	2.841
PM7_Electronigativity_ev	-2.841
PM7_Back_Donation_Energy_ev	-0.883
PM7_Electrophilicity_ev	1.1425935730464327
OPENEYE_Name	[2-oxo-2-[[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]amino]ethyl] phosphate
SMILES	C(=C(C)C)CCC(=CCCC(=CCONC(=O)COP(=O)([O-])[O-])C)C
Canonical_SMILES	O=C(COP(=O)(O)O)NOC/C=C(/CC/C=C(/CCC=C(C)C)C)C
InChI	1/C17H30NO6P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-23-18-17(19)13-24-25(20,21)22/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,18,19)(H2,20,21,22)/p-2/fC17H28NO6P/h18H/q-2
InChI_3D	1S/C17H30NO6P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-23-18-17(19)13-24-25(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:8,9,10,11,12,13,1,15,2,16,3,14,17,4,5,6,7,18,21,19,20,22,23,24,25/E:(1,2)(20,21,22)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCNO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;;s4;s4;s5;s6;s1;s2;s3;s5s12;s6s13;s7;s7;;;d7;;s14s18;s17;s19s20d22s24;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;/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;2,10.3923,0;.634,10.0263,0;.5,6.0622,0;2.366,9.0263,0;-1.5,6.0622,0;1,8.6603,0;1.5,9.5263,0;.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;
Duplicates	CHEMBL100022_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100022_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100022_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100022_m2.sdf