CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07448_p7 (6894)

Formula C₁₉H₂₃NO₄P

MW 360.37

InChIKey QELOIXSGJMIHBZ-XHWXONOLNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 2.4011

PSA 112.05

MR 100.299

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.07423

PM7_Total_Energy_ev -4189.79512

PM7_Electronic_Energy_ev -32938.2699

PM7_Dipole_Debye 10.77348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.352

PM7_LUMO_Energy_ev 2.246

PM7_COSMO_Area_square_ang 363.64

PM7_COSMO_Volue_cubic_ang 431.3

PM7_Electron_Affinity_ev -2.246

PM7_Ionization_Energy_ev 5.352

PM7_Energy_Gap_ev 7.598

PM7_Global_Hardness_ev 3.799

PM7_Global_Softness_ev 0.26322716504343247

PM7_Chemical_Potential_ev -1.553

PM7_Electronigativity_ev 1.553

PM7_Back_Donation_Energy_ev -0.94975

PM7_Electrophilicity_ev 0.3174268228481179

OPENEYE_Name (2~{S})-2-[[[(1~{S})-1-azaniumyl-3-phenyl-propyl]-oxido-phosphoryl]methyl]-3-phenyl-propanoate

SMILES c1ccc(cc1)CCC([NH3+])P(=O)(CC(C(=O)[O-])Cc2ccccc2)[O-]

Canonical_SMILES OC(=O)[C@@H](C[P@](=O)([C@@H](CCc1ccccc1)[NH3+])O)Cc1ccccc1

InChI 1/C19H24NO4P/c20-18(12-11-15-7-3-1-4-8-15)25(23,24)14-17(19(21)22)13-16-9-5-2-6-10-16/h1-10,17-18H,11-14,20H2,(H,21,22)(H,23,24)/p-1/fC19H23NO4P/h20H/q-1

InChI_3D 1S/C19H24NO4P/c20-18(12-11-15-7-3-1-4-8-15)25(23,24)14-17(19(21)22)13-16-9-5-2-6-10-16/h1-10,17-18H,11-14,20H2,(H,21,22)(H,23,24)/p+1/t17-,18+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,14,16,15,17,11,12,18,19,13,20,21,23,22,24,25/E:(3,4)(5,6)(7,8)(9,10)(21,22)(23,24)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCN+OOO-O-PHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;s12;s14;;s13s15s17;s16;s19;d13;;s13;;s17s19d22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;/rC:;0,12.0208,0;-.8675,.4975,0;.8675,.4975,0;.8675,11.5233,0;-.8675,11.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,10.5181,0;-.8675,10.5181,0;0,2.0104,0;0,10.0104,0;-1,8.0104,0;0,3.0104,0;0,9.0104,0;0,4.0104,0;0,7.0104,0;0,8.0104,0;0,5.0104,0;-1,5.0104,0;-1.5,8.8764,0;1,6.0104,0;-1.5,7.1444,0;-1,6.0104,0;0,6.0104,0;0,-.5,0;0,12.5208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,11.7739,0;-1.3002,11.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,10.2694,0;-1.3012,10.2694,0;-.5,3.0104,0;.5,3.0104,0;.5,9.0104,0;-.5,9.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,7.0104,0;-.5,7.0104,0;.5,8.0104,0;.5,5.0104,0;-1,4.5104,0;-1,5.5104,0;-1.5,5.0104,0;

Duplicates DB07448_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07448_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07448_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07448_p7.sdf

Formula	C₁₉H₂₃NO₄P
MW	360.37
InChIKey	QELOIXSGJMIHBZ-XHWXONOLNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	2.4011
PSA	112.05
MR	100.299
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.07423
PM7_Total_Energy_ev	-4189.79512
PM7_Electronic_Energy_ev	-32938.2699
PM7_Dipole_Debye	10.77348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.352
PM7_LUMO_Energy_ev	2.246
PM7_COSMO_Area_square_ang	363.64
PM7_COSMO_Volue_cubic_ang	431.3
PM7_Electron_Affinity_ev	-2.246
PM7_Ionization_Energy_ev	5.352
PM7_Energy_Gap_ev	7.598
PM7_Global_Hardness_ev	3.799
PM7_Global_Softness_ev	0.26322716504343247
PM7_Chemical_Potential_ev	-1.553
PM7_Electronigativity_ev	1.553
PM7_Back_Donation_Energy_ev	-0.94975
PM7_Electrophilicity_ev	0.3174268228481179
OPENEYE_Name	(2~{S})-2-[[[(1~{S})-1-azaniumyl-3-phenyl-propyl]-oxido-phosphoryl]methyl]-3-phenyl-propanoate
SMILES	c1ccc(cc1)CCC([NH3+])P(=O)(CC(C(=O)[O-])Cc2ccccc2)[O-]
Canonical_SMILES	OC(=O)[C@@H](C[P@](=O)([C@@H](CCc1ccccc1)[NH3+])O)Cc1ccccc1
InChI	1/C19H24NO4P/c20-18(12-11-15-7-3-1-4-8-15)25(23,24)14-17(19(21)22)13-16-9-5-2-6-10-16/h1-10,17-18H,11-14,20H2,(H,21,22)(H,23,24)/p-1/fC19H23NO4P/h20H/q-1
InChI_3D	1S/C19H24NO4P/c20-18(12-11-15-7-3-1-4-8-15)25(23,24)14-17(19(21)22)13-16-9-5-2-6-10-16/h1-10,17-18H,11-14,20H2,(H,21,22)(H,23,24)/p+1/t17-,18+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,14,16,15,17,11,12,18,19,13,20,21,23,22,24,25/E:(3,4)(5,6)(7,8)(9,10)(21,22)(23,24)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCN+OOO-O-PHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;s12;s14;;s13s15s17;s16;s19;d13;;s13;;s17s19d22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;/rC:;0,12.0208,0;-.8675,.4975,0;.8675,.4975,0;.8675,11.5233,0;-.8675,11.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,10.5181,0;-.8675,10.5181,0;0,2.0104,0;0,10.0104,0;-1,8.0104,0;0,3.0104,0;0,9.0104,0;0,4.0104,0;0,7.0104,0;0,8.0104,0;0,5.0104,0;-1,5.0104,0;-1.5,8.8764,0;1,6.0104,0;-1.5,7.1444,0;-1,6.0104,0;0,6.0104,0;0,-.5,0;0,12.5208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,11.7739,0;-1.3002,11.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,10.2694,0;-1.3012,10.2694,0;-.5,3.0104,0;.5,3.0104,0;.5,9.0104,0;-.5,9.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,7.0104,0;-.5,7.0104,0;.5,8.0104,0;.5,5.0104,0;-1,4.5104,0;-1,5.5104,0;-1.5,5.0104,0;
Duplicates	DB07448_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07448_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07448_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07448_p7.sdf