CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07448_p0 (6893)

Formula C₁₉H₂₄NO₄P

MW 361.38

InChIKey QELOIXSGJMIHBZ-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 3.8182

PSA 110.43

MR 99.0415

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.3933

PM7_Total_Energy_ev -4201.89672

PM7_Electronic_Energy_ev -32947.70481

PM7_Dipole_Debye 4.52264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.754

PM7_LUMO_Energy_ev -0.038

PM7_COSMO_Area_square_ang 367.91

PM7_COSMO_Volue_cubic_ang 441.33

PM7_Electron_Affinity_ev 0.038

PM7_Ionization_Energy_ev 8.754

PM7_Energy_Gap_ev 8.716

PM7_Global_Hardness_ev 4.358

PM7_Global_Softness_ev 0.22946305644791187

PM7_Chemical_Potential_ev -4.396

PM7_Electronigativity_ev 4.396

PM7_Back_Donation_Energy_ev -1.0895

PM7_Electrophilicity_ev 2.217165672326755

OPENEYE_Name (2~{S})-2-[[[(1~{S})-1-amino-3-phenyl-propyl]-hydroxy-phosphoryl]methyl]-3-phenyl-propanoic acid

SMILES c1ccc(cc1)CCC(N)P(=O)(CC(C(=O)O)Cc2ccccc2)O

Canonical_SMILES OC(=O)[C@@H](C[P@](=O)([C@@H](CCc1ccccc1)N)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)/f/h21,23H

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)/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:1,2,3,4,5,6,7,8,9,10,14,16,15,17,11,12,18,19,13,20,23,21,24,22,25/E:(3,4)(5,6)(7,8)(9,10)/rA:49cCCCCCCCCCCCCCCCCCCCNOOOOPHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;s24;/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;-1.25,4.5774,0;-1.25,5.4434,0;2,7.1444,0;1.25,5.5774,0;

Duplicates DB07448_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07448_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07448_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07448_p0.sdf

Formula	C₁₉H₂₄NO₄P
MW	361.38
InChIKey	QELOIXSGJMIHBZ-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	3.8182
PSA	110.43
MR	99.0415
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.3933
PM7_Total_Energy_ev	-4201.89672
PM7_Electronic_Energy_ev	-32947.70481
PM7_Dipole_Debye	4.52264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.754
PM7_LUMO_Energy_ev	-0.038
PM7_COSMO_Area_square_ang	367.91
PM7_COSMO_Volue_cubic_ang	441.33
PM7_Electron_Affinity_ev	0.038
PM7_Ionization_Energy_ev	8.754
PM7_Energy_Gap_ev	8.716
PM7_Global_Hardness_ev	4.358
PM7_Global_Softness_ev	0.22946305644791187
PM7_Chemical_Potential_ev	-4.396
PM7_Electronigativity_ev	4.396
PM7_Back_Donation_Energy_ev	-1.0895
PM7_Electrophilicity_ev	2.217165672326755
OPENEYE_Name	(2~{S})-2-[[[(1~{S})-1-amino-3-phenyl-propyl]-hydroxy-phosphoryl]methyl]-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CCC(N)P(=O)(CC(C(=O)O)Cc2ccccc2)O
Canonical_SMILES	OC(=O)[C@@H](C[P@](=O)([C@@H](CCc1ccccc1)N)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)/f/h21,23H
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)/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:1,2,3,4,5,6,7,8,9,10,14,16,15,17,11,12,18,19,13,20,23,21,24,22,25/E:(3,4)(5,6)(7,8)(9,10)/rA:49cCCCCCCCCCCCCCCCCCCCNOOOOPHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;s24;/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;-1.25,4.5774,0;-1.25,5.4434,0;2,7.1444,0;1.25,5.5774,0;
Duplicates	DB07448_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07448_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07448_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07448_p0.sdf