CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02062_s0_p7 (2319)

Formula C₂₁H₂₆N₂O₅P

MW 417.42

InChIKey CWJPVKSBGVPXRD-SKNPYCSFNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 2.3508

PSA 141.15

MR 113.864

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.69982

PM7_Total_Energy_ev -4958.24791

PM7_Electronic_Energy_ev -41056.79197

PM7_Dipole_Debye 10.71469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.948

PM7_LUMO_Energy_ev 1.676

PM7_COSMO_Area_square_ang 408.09

PM7_COSMO_Volue_cubic_ang 486.74

PM7_Electron_Affinity_ev -1.676

PM7_Ionization_Energy_ev 5.948

PM7_Energy_Gap_ev 7.624

PM7_Global_Hardness_ev 3.812

PM7_Global_Softness_ev 0.2623294858342078

PM7_Chemical_Potential_ev -2.136

PM7_Electronigativity_ev 2.136

PM7_Back_Donation_Energy_ev -0.953

PM7_Electrophilicity_ev 0.5984386149003148

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[[(1~{R})-1-azaniumylethyl]-oxido-phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoate

SMILES c1ccc(cc1)c2ccc(cc2)CC(C(=O)NC(C(=O)[O-])C)CP(=O)(C(C)[NH3+])[O-]

Canonical_SMILES C[C@@H](C(=O)O)NC(=O)[C@@H](C[P@@](=O)([C@@H]([NH3+])C)O)Cc1ccc(cc1)c1ccccc1

InChI 1/C21H27N2O5P/c1-14(21(25)26)23-20(24)19(13-29(27,28)15(2)22)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,14-15,19H,12-13,22H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/p-1/fC21H26N2O5P/h22-23H/q-1

InChI_3D 1S/C21H27N2O5P/c1-14(21(25)26)23-20(24)19(13-29(27,28)15(2)22)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,14-15,19H,12-13,22H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/p+1/t14-,15+,19+/m0/s1

AuxInfo 1/1/N:15,16,1,2,3,4,5,8,9,6,7,17,18,20,21,12,10,11,19,13,14,22,23,24,25,27,26,28,29/E:(4,5)(6,7)(8,9)(10,11)(25,26)(27,28)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCN+NOOOO-O-PHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;;;s12;;s13s17s18;s14s15;s16;s21;s13s20;d13;d14;;s14;;s18s21d26s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s23;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;1,7.0208,0;2.5,8.8868,0;3.5,7.8868,0;-4,7.0208,0;0,6.0208,0;-1,7.0208,0;0,7.0208,0;2.5,7.8868,0;-3,7.0208,0;-3,6.0208,0;1.5,7.8868,0;1.5,6.1548,0;1.634,9.3868,0;-2,8.0208,0;3.366,9.3868,0;-2,6.0208,0;-2,7.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;3.5,7.3868,0;3.5,8.3868,0;4,7.8868,0;-4,7.5208,0;-4,6.5208,0;-4.5,7.0208,0;-.5,6.0208,0;.5,6.0208,0;-1,6.5208,0;-1,7.5208,0;0,7.5208,0;2.5,7.3868,0;-3,7.5208,0;-3.5,6.0208,0;-2.5,6.0208,0;1.25,8.3198,0;-3,5.5208,0;

Duplicates DB02062_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02062_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02062_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02062_s0_p7.sdf

Formula	C₂₁H₂₆N₂O₅P
MW	417.42
InChIKey	CWJPVKSBGVPXRD-SKNPYCSFNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	2.3508
PSA	141.15
MR	113.864
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.69982
PM7_Total_Energy_ev	-4958.24791
PM7_Electronic_Energy_ev	-41056.79197
PM7_Dipole_Debye	10.71469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.948
PM7_LUMO_Energy_ev	1.676
PM7_COSMO_Area_square_ang	408.09
PM7_COSMO_Volue_cubic_ang	486.74
PM7_Electron_Affinity_ev	-1.676
PM7_Ionization_Energy_ev	5.948
PM7_Energy_Gap_ev	7.624
PM7_Global_Hardness_ev	3.812
PM7_Global_Softness_ev	0.2623294858342078
PM7_Chemical_Potential_ev	-2.136
PM7_Electronigativity_ev	2.136
PM7_Back_Donation_Energy_ev	-0.953
PM7_Electrophilicity_ev	0.5984386149003148
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[[(1~{R})-1-azaniumylethyl]-oxido-phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoate
SMILES	c1ccc(cc1)c2ccc(cc2)CC(C(=O)NC(C(=O)[O-])C)CP(=O)(C(C)[NH3+])[O-]
Canonical_SMILES	C[C@@H](C(=O)O)NC(=O)[C@@H](C[P@@](=O)([C@@H]([NH3+])C)O)Cc1ccc(cc1)c1ccccc1
InChI	1/C21H27N2O5P/c1-14(21(25)26)23-20(24)19(13-29(27,28)15(2)22)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,14-15,19H,12-13,22H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/p-1/fC21H26N2O5P/h22-23H/q-1
InChI_3D	1S/C21H27N2O5P/c1-14(21(25)26)23-20(24)19(13-29(27,28)15(2)22)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,14-15,19H,12-13,22H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/p+1/t14-,15+,19+/m0/s1
AuxInfo	1/1/N:15,16,1,2,3,4,5,8,9,6,7,17,18,20,21,12,10,11,19,13,14,22,23,24,25,27,26,28,29/E:(4,5)(6,7)(8,9)(10,11)(25,26)(27,28)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCN+NOOOO-O-PHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;;;s12;;s13s17s18;s14s15;s16;s21;s13s20;d13;d14;;s14;;s18s21d26s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s23;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;1,7.0208,0;2.5,8.8868,0;3.5,7.8868,0;-4,7.0208,0;0,6.0208,0;-1,7.0208,0;0,7.0208,0;2.5,7.8868,0;-3,7.0208,0;-3,6.0208,0;1.5,7.8868,0;1.5,6.1548,0;1.634,9.3868,0;-2,8.0208,0;3.366,9.3868,0;-2,6.0208,0;-2,7.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;3.5,7.3868,0;3.5,8.3868,0;4,7.8868,0;-4,7.5208,0;-4,6.5208,0;-4.5,7.0208,0;-.5,6.0208,0;.5,6.0208,0;-1,6.5208,0;-1,7.5208,0;0,7.5208,0;2.5,7.3868,0;-3,7.5208,0;-3.5,6.0208,0;-2.5,6.0208,0;1.25,8.3198,0;-3,5.5208,0;
Duplicates	DB02062_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02062_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02062_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02062_s0_p7.sdf