CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07182_s0_p7 (6572)

Formula C₁₉H₂₃N₃O₄P

MW 388.38

InChIKey HFRHWTYCVGKGIE-HQVHGTRKNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.62

logP 4.2777

PSA 160.3

MR 107.114

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.23936

PM7_Total_Energy_ev -4561.12228

PM7_Electronic_Energy_ev -37573.33913

PM7_Dipole_Debye 22.95464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.485

PM7_LUMO_Energy_ev 1.743

PM7_COSMO_Area_square_ang 367.02

PM7_COSMO_Volue_cubic_ang 454.09

PM7_Electron_Affinity_ev -1.743

PM7_Ionization_Energy_ev 4.485

PM7_Energy_Gap_ev 6.228

PM7_Global_Hardness_ev 3.114

PM7_Global_Softness_ev 0.32113037893384716

PM7_Chemical_Potential_ev -1.371

PM7_Electronigativity_ev 1.371

PM7_Back_Donation_Energy_ev -0.7785

PM7_Electrophilicity_ev 0.3018049132947977

OPENEYE_Name (2~{S})-2-[3-(diaminomethyleneammonio)phenyl]-3-[oxido(3-phenylpropyl)phosphoryl]propanoate

SMILES c1ccc(cc1)CCCP(=O)(CC(c2cccc(c2)[NH+]=C(N)N)C(=O)[O-])[O-]

Canonical_SMILES OC(=O)[C@H](c1cccc(c1)[NH]=C(N)N)C[P@](=O)(CCCc1ccccc1)O

InChI 1/C19H24N3O4P/c20-19(21)22-16-10-4-9-15(12-16)17(18(23)24)13-27(25,26)11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12,17H,5,8,11,13H2,(H,23,24)(H,25,26)(H4,20,21,22)/p-1/fC19H23N3O4P/h22H,20-21H2/q-1

InChI_3D 1S/C19H25N3O4P/c20-19(21)22-16-10-4-9-15(12-16)17(18(23)24)13-27(25,26)11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12,17,22H,5,8,11,13,20-21H2,(H,23,24)(H,25,26)/t17-/m0/s1

AuxInfo 1/1/N:1,2,3,4,16,5,6,15,7,8,17,9,18,10,11,12,19,13,14,21,22,20,23,25,24,26,27/E:(2,3)(6,7)(20,21)(23,24)(25,26)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCN+NNOOO-O-PHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;s10;s15;s16;;s11s13s18;s12d14;s14;s14;d13;;s13;;s17s18d24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s22;s22;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.2513,7.1407,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2513,7.1451,0;-3.7552,8.0105,0;-2.2539,8.8802,0;0,2.0104,0;-1.75,8.0104,0;-3.259,8.8847,0;1,8.0104,0;-3.6375,11.2657,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,7.0104,0;0,8.0104,0;-4.1362,10.3989,0;-2.6375,11.2671,0;-4.1387,12.131,0;1.5,7.1444,0;-1,6.0104,0;1.5,8.8764,0;1,6.0104,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5,6.707,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.0006,6.7124,0;-4.2552,8.0083,0;-2.0032,9.3128,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,7.0104,0;-.5,7.0104,0;0,8.5104,0;-2.3868,10.8345,0;-2.3881,11.7005,0;-3.8893,12.5644,0;-4.6387,12.1303,0;-4.6362,10.3982,0;

Duplicates DB07182_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07182_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07182_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07182_s0_p7.sdf

Formula	C₁₉H₂₃N₃O₄P
MW	388.38
InChIKey	HFRHWTYCVGKGIE-HQVHGTRKNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.62
logP	4.2777
PSA	160.3
MR	107.114
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.23936
PM7_Total_Energy_ev	-4561.12228
PM7_Electronic_Energy_ev	-37573.33913
PM7_Dipole_Debye	22.95464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.485
PM7_LUMO_Energy_ev	1.743
PM7_COSMO_Area_square_ang	367.02
PM7_COSMO_Volue_cubic_ang	454.09
PM7_Electron_Affinity_ev	-1.743
PM7_Ionization_Energy_ev	4.485
PM7_Energy_Gap_ev	6.228
PM7_Global_Hardness_ev	3.114
PM7_Global_Softness_ev	0.32113037893384716
PM7_Chemical_Potential_ev	-1.371
PM7_Electronigativity_ev	1.371
PM7_Back_Donation_Energy_ev	-0.7785
PM7_Electrophilicity_ev	0.3018049132947977
OPENEYE_Name	(2~{S})-2-[3-(diaminomethyleneammonio)phenyl]-3-[oxido(3-phenylpropyl)phosphoryl]propanoate
SMILES	c1ccc(cc1)CCCP(=O)(CC(c2cccc(c2)[NH+]=C(N)N)C(=O)[O-])[O-]
Canonical_SMILES	OC(=O)[C@H](c1cccc(c1)[NH]=C(N)N)C[P@](=O)(CCCc1ccccc1)O
InChI	1/C19H24N3O4P/c20-19(21)22-16-10-4-9-15(12-16)17(18(23)24)13-27(25,26)11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12,17H,5,8,11,13H2,(H,23,24)(H,25,26)(H4,20,21,22)/p-1/fC19H23N3O4P/h22H,20-21H2/q-1
InChI_3D	1S/C19H25N3O4P/c20-19(21)22-16-10-4-9-15(12-16)17(18(23)24)13-27(25,26)11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12,17,22H,5,8,11,13,20-21H2,(H,23,24)(H,25,26)/t17-/m0/s1
AuxInfo	1/1/N:1,2,3,4,16,5,6,15,7,8,17,9,18,10,11,12,19,13,14,21,22,20,23,25,24,26,27/E:(2,3)(6,7)(20,21)(23,24)(25,26)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCN+NNOOO-O-PHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;s10;s15;s16;;s11s13s18;s12d14;s14;s14;d13;;s13;;s17s18d24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s22;s22;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.2513,7.1407,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2513,7.1451,0;-3.7552,8.0105,0;-2.2539,8.8802,0;0,2.0104,0;-1.75,8.0104,0;-3.259,8.8847,0;1,8.0104,0;-3.6375,11.2657,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,7.0104,0;0,8.0104,0;-4.1362,10.3989,0;-2.6375,11.2671,0;-4.1387,12.131,0;1.5,7.1444,0;-1,6.0104,0;1.5,8.8764,0;1,6.0104,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5,6.707,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.0006,6.7124,0;-4.2552,8.0083,0;-2.0032,9.3128,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,7.0104,0;-.5,7.0104,0;0,8.5104,0;-2.3868,10.8345,0;-2.3881,11.7005,0;-3.8893,12.5644,0;-4.6387,12.1303,0;-4.6362,10.3982,0;
Duplicates	DB07182_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07182_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07182_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07182_s0_p7.sdf