CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45068_s0_t1 (13481)

Formula C₁₆H₂₁N₂O₈P

MW 400.32

InChIKey WYHHVZLGTMCKOR-HIOBSKORNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 3.6145

PSA 168.56

MR 99.6178

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -373.69903

PM7_Total_Energy_ev -5162.47832

PM7_Electronic_Energy_ev -34954.27984

PM7_Dipole_Debye 24.13285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.281

PM7_LUMO_Energy_ev 2.977

PM7_COSMO_Area_square_ang 418.63

PM7_COSMO_Volue_cubic_ang 454.79

PM7_Electron_Affinity_ev -2.977

PM7_Ionization_Energy_ev 3.281

PM7_Energy_Gap_ev 6.258

PM7_Global_Hardness_ev 3.129

PM7_Global_Softness_ev 0.31959092361776925

PM7_Chemical_Potential_ev -0.152

PM7_Electronigativity_ev 0.152

PM7_Back_Donation_Energy_ev -0.78225

PM7_Electrophilicity_ev 0.0036919143496324702

OPENEYE_Name 6-[4-[(4-nitrophenoxy)-oxido-phosphoryl]butanoylamino]hexanoate

SMILES c1cc(ccc1N(=O)=O)OP(=O)(CCCC(=O)NCCCCCC(=O)[O-])[O-]

Canonical_SMILES O=C(NCCCCCC(=O)O)CCC[P@@](=O)(Oc1ccc(cc1)N(=O)=O)O

InChI 1/C16H23N2O8P/c19-15(17-11-3-1-2-6-16(20)21)5-4-12-27(24,25)26-14-9-7-13(8-10-14)18(22)23/h7-10H,1-6,11-12H2,(H,17,19)(H,20,21)(H,24,25)/p-2/fC16H21N2O8P/h17H/q-2

InChI_3D 1S/C16H23N2O8P/c19-15(17-11-3-1-2-6-16(20)21)5-4-12-27(24,25)26-14-9-7-13(8-10-14)18(22)23/h7-10H,1-6,11-12H2,(H,17,19)(H,20,21)(H,24,25)

AuxInfo 1/1/N:13,12,14,11,9,10,1,2,3,4,15,16,5,6,7,8,17,18,20,21,24,19,22,23,25,26,27/E:(7,8)(9,10)(20,21)(22,23)(24,25)/F:m/E:m/CRV:18.5/rA:48cCCCCCCCCCCCCCCCCNNOOOOOO-O-OPHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s9;s10;s12;s13;s14;s11;s7s15;s5;d18;d7;d8;d18;;s8;;s6;s16d23s25s26;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-4.3301,6.2604,0;-10.3923,8.7604,0;-3.4641,5.7604,0;-9.5263,8.2604,0;-2.5981,5.2604,0;-8.6603,7.7604,0;-7.7942,7.2604,0;-6.9282,6.7604,0;-6.0622,6.2604,0;-1.7321,4.7604,0;-5.1962,5.7604,0;0,-1,0;.866,-1.5,0;-4.3301,7.2604,0;-10.3923,9.7604,0;-.866,-1.5,0;-.366,5.1264,0;-11.2583,8.2604,0;-1.366,3.3944,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2141,6.1934,0;-3.7141,5.3274,0;-9.2763,8.6934,0;-9.7763,7.8274,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-8.4103,8.1934,0;-8.9103,7.3274,0;-7.5442,7.6934,0;-8.0442,6.8274,0;-6.6782,7.1934,0;-7.1782,6.3274,0;-5.8122,6.6934,0;-6.3122,5.8274,0;-1.4821,5.1934,0;-1.9821,4.3274,0;-5.1962,5.2604,0;

Duplicates ChEBI45068_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45068_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45068_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45068_s0_t1.sdf

Formula	C₁₆H₂₁N₂O₈P
MW	400.32
InChIKey	WYHHVZLGTMCKOR-HIOBSKORNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	3.6145
PSA	168.56
MR	99.6178
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-373.69903
PM7_Total_Energy_ev	-5162.47832
PM7_Electronic_Energy_ev	-34954.27984
PM7_Dipole_Debye	24.13285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.281
PM7_LUMO_Energy_ev	2.977
PM7_COSMO_Area_square_ang	418.63
PM7_COSMO_Volue_cubic_ang	454.79
PM7_Electron_Affinity_ev	-2.977
PM7_Ionization_Energy_ev	3.281
PM7_Energy_Gap_ev	6.258
PM7_Global_Hardness_ev	3.129
PM7_Global_Softness_ev	0.31959092361776925
PM7_Chemical_Potential_ev	-0.152
PM7_Electronigativity_ev	0.152
PM7_Back_Donation_Energy_ev	-0.78225
PM7_Electrophilicity_ev	0.0036919143496324702
OPENEYE_Name	6-[4-[(4-nitrophenoxy)-oxido-phosphoryl]butanoylamino]hexanoate
SMILES	c1cc(ccc1N(=O)=O)OP(=O)(CCCC(=O)NCCCCCC(=O)[O-])[O-]
Canonical_SMILES	O=C(NCCCCCC(=O)O)CCC[P@@](=O)(Oc1ccc(cc1)N(=O)=O)O
InChI	1/C16H23N2O8P/c19-15(17-11-3-1-2-6-16(20)21)5-4-12-27(24,25)26-14-9-7-13(8-10-14)18(22)23/h7-10H,1-6,11-12H2,(H,17,19)(H,20,21)(H,24,25)/p-2/fC16H21N2O8P/h17H/q-2
InChI_3D	1S/C16H23N2O8P/c19-15(17-11-3-1-2-6-16(20)21)5-4-12-27(24,25)26-14-9-7-13(8-10-14)18(22)23/h7-10H,1-6,11-12H2,(H,17,19)(H,20,21)(H,24,25)
AuxInfo	1/1/N:13,12,14,11,9,10,1,2,3,4,15,16,5,6,7,8,17,18,20,21,24,19,22,23,25,26,27/E:(7,8)(9,10)(20,21)(22,23)(24,25)/F:m/E:m/CRV:18.5/rA:48cCCCCCCCCCCCCCCCCNNOOOOOO-O-OPHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s9;s10;s12;s13;s14;s11;s7s15;s5;d18;d7;d8;d18;;s8;;s6;s16d23s25s26;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-4.3301,6.2604,0;-10.3923,8.7604,0;-3.4641,5.7604,0;-9.5263,8.2604,0;-2.5981,5.2604,0;-8.6603,7.7604,0;-7.7942,7.2604,0;-6.9282,6.7604,0;-6.0622,6.2604,0;-1.7321,4.7604,0;-5.1962,5.7604,0;0,-1,0;.866,-1.5,0;-4.3301,7.2604,0;-10.3923,9.7604,0;-.866,-1.5,0;-.366,5.1264,0;-11.2583,8.2604,0;-1.366,3.3944,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2141,6.1934,0;-3.7141,5.3274,0;-9.2763,8.6934,0;-9.7763,7.8274,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-8.4103,8.1934,0;-8.9103,7.3274,0;-7.5442,7.6934,0;-8.0442,6.8274,0;-6.6782,7.1934,0;-7.1782,6.3274,0;-5.8122,6.6934,0;-6.3122,5.8274,0;-1.4821,5.1934,0;-1.9821,4.3274,0;-5.1962,5.2604,0;
Duplicates	ChEBI45068_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45068_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45068_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45068_s0_t1.sdf