CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08506_s0_p0 (8113)

Formula C₂₁H₂₇N₂O₅P

MW 418.43

InChIKey MMWNOZXGYRPSCJ-WMQLBYIKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 3.3237

PSA 139.53

MR 111.657

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.97124

PM7_Total_Energy_ev -4969.917

PM7_Electronic_Energy_ev -43116.52299

PM7_Dipole_Debye 5.41256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev -0.171

PM7_COSMO_Area_square_ang 397.37

PM7_COSMO_Volue_cubic_ang 517.17

PM7_Electron_Affinity_ev 0.171

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 8.738

PM7_Global_Hardness_ev 4.369

PM7_Global_Softness_ev 0.22888532845044632

PM7_Chemical_Potential_ev -4.54

PM7_Electronigativity_ev 4.54

PM7_Back_Donation_Energy_ev -1.09225

PM7_Electrophilicity_ev 2.35884641794461

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

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)O)Cc2ccccc2)CP(=O)(C(C)N)O

Canonical_SMILES O=C([C@@H](C[P@](=O)([C@@H](N)C)O)Cc1ccccc1)N[C@H](C(=O)O)Cc1ccccc1

InChI 1/C21H27N2O5P/c1-15(22)29(27,28)14-18(12-16-8-4-2-5-9-16)20(24)23-19(21(25)26)13-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14,22H2,1H3,(H,23,24)(H,25,26)(H,27,28)/f/h23,25,27H

InChI_3D 1S/C21H27N2O5P/c1-15(22)29(27,28)14-18(12-16-8-4-2-5-9-16)20(24)23-19(21(25)26)13-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14,22H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,18-,19+/m1/s1

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,8,9,10,16,17,18,21,11,12,19,20,13,14,22,23,24,25,27,26,28,29/E:(4,5)(6,7)(8,9)(10,11)(25,26)(27,28)/F:15,1,2,3,4,5,6,7,8,9,10,16,17,18,21,11,12,19,20,13,14,22,23,24,27,25,28,26,29/E:(4,5)(6,7)(8,9)(10,11)/rA:56cCCCCCCCCCCCCCCCCCCCCCNNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s11;s12;;s13s16s18;s14s17;s15;s21;s13s20;d13;d14;;s14;;s18s21d26s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s23;s27;s28;/rC:;-6.5104,4.8764,0;-.8675,.4975,0;.8675,.4975,0;-6.0129,4.0089,0;-6.0129,5.7439,0;-.8675,1.5027,0;.8675,1.5027,0;-5.0077,4.0089,0;-5.0077,5.7439,0;0,2.0104,0;-4.5,4.8764,0;-1,4.0104,0;-2.5,5.8764,0;4,4.0104,0;0,3.0104,0;-3.5,4.8764,0;1,4.0104,0;0,4.0104,0;-2.5,4.8764,0;3,4.0104,0;3,3.0104,0;-1.5,4.8764,0;-1.5,3.1444,0;-3.366,6.3764,0;2,5.0104,0;-1.634,6.3764,0;2,3.0104,0;2,4.0104,0;0,-.5,0;-7.0104,4.8764,0;-1.3001,.2469,0;1.3001,.2469,0;-6.2635,3.5763,0;-6.2635,6.1766,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.759,3.5752,0;-4.759,6.1777,0;4,4.5104,0;4,3.5104,0;4.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-3.5,4.3764,0;-3.5,5.3764,0;1,4.5104,0;1,3.5104,0;0,4.5104,0;-2.5,4.3764,0;3,4.5104,0;3.433,2.7604,0;2.567,2.7604,0;-1.25,5.3094,0;-1.634,6.8764,0;1.567,2.7604,0;

Duplicates DB08506_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08506_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08506_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08506_s0_p0.sdf

Formula	C₂₁H₂₇N₂O₅P
MW	418.43
InChIKey	MMWNOZXGYRPSCJ-WMQLBYIKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	3.3237
PSA	139.53
MR	111.657
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.97124
PM7_Total_Energy_ev	-4969.917
PM7_Electronic_Energy_ev	-43116.52299
PM7_Dipole_Debye	5.41256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	-0.171
PM7_COSMO_Area_square_ang	397.37
PM7_COSMO_Volue_cubic_ang	517.17
PM7_Electron_Affinity_ev	0.171
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	8.738
PM7_Global_Hardness_ev	4.369
PM7_Global_Softness_ev	0.22888532845044632
PM7_Chemical_Potential_ev	-4.54
PM7_Electronigativity_ev	4.54
PM7_Back_Donation_Energy_ev	-1.09225
PM7_Electrophilicity_ev	2.35884641794461
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[[(1~{R})-1-aminoethyl]-hydroxy-phosphoryl]methyl]-3-phenyl-propanoyl]amino]-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)O)Cc2ccccc2)CP(=O)(C(C)N)O
Canonical_SMILES	O=C([C@@H](C[P@](=O)([C@@H](N)C)O)Cc1ccccc1)N[C@H](C(=O)O)Cc1ccccc1
InChI	1/C21H27N2O5P/c1-15(22)29(27,28)14-18(12-16-8-4-2-5-9-16)20(24)23-19(21(25)26)13-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14,22H2,1H3,(H,23,24)(H,25,26)(H,27,28)/f/h23,25,27H
InChI_3D	1S/C21H27N2O5P/c1-15(22)29(27,28)14-18(12-16-8-4-2-5-9-16)20(24)23-19(21(25)26)13-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14,22H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,18-,19+/m1/s1
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,8,9,10,16,17,18,21,11,12,19,20,13,14,22,23,24,25,27,26,28,29/E:(4,5)(6,7)(8,9)(10,11)(25,26)(27,28)/F:15,1,2,3,4,5,6,7,8,9,10,16,17,18,21,11,12,19,20,13,14,22,23,24,27,25,28,26,29/E:(4,5)(6,7)(8,9)(10,11)/rA:56cCCCCCCCCCCCCCCCCCCCCCNNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s11;s12;;s13s16s18;s14s17;s15;s21;s13s20;d13;d14;;s14;;s18s21d26s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s23;s27;s28;/rC:;-6.5104,4.8764,0;-.8675,.4975,0;.8675,.4975,0;-6.0129,4.0089,0;-6.0129,5.7439,0;-.8675,1.5027,0;.8675,1.5027,0;-5.0077,4.0089,0;-5.0077,5.7439,0;0,2.0104,0;-4.5,4.8764,0;-1,4.0104,0;-2.5,5.8764,0;4,4.0104,0;0,3.0104,0;-3.5,4.8764,0;1,4.0104,0;0,4.0104,0;-2.5,4.8764,0;3,4.0104,0;3,3.0104,0;-1.5,4.8764,0;-1.5,3.1444,0;-3.366,6.3764,0;2,5.0104,0;-1.634,6.3764,0;2,3.0104,0;2,4.0104,0;0,-.5,0;-7.0104,4.8764,0;-1.3001,.2469,0;1.3001,.2469,0;-6.2635,3.5763,0;-6.2635,6.1766,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.759,3.5752,0;-4.759,6.1777,0;4,4.5104,0;4,3.5104,0;4.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-3.5,4.3764,0;-3.5,5.3764,0;1,4.5104,0;1,3.5104,0;0,4.5104,0;-2.5,4.3764,0;3,4.5104,0;3.433,2.7604,0;2.567,2.7604,0;-1.25,5.3094,0;-1.634,6.8764,0;1.567,2.7604,0;
Duplicates	DB08506_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08506_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08506_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08506_s0_p0.sdf