CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02062_s0_p0 (2318)

Formula C₂₁H₂₇N₂O₅P

MW 418.43

InChIKey CWJPVKSBGVPXRD-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 12

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 2.42

logP 3.7679

PSA 139.53

MR 112.606

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.2066

PM7_Total_Energy_ev -4970.38039

PM7_Electronic_Energy_ev -41862.41729

PM7_Dipole_Debye 2.76332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev -0.158

PM7_COSMO_Area_square_ang 407.72

PM7_COSMO_Volue_cubic_ang 511.87

PM7_Electron_Affinity_ev 0.158

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 9.078

PM7_Global_Hardness_ev 4.539

PM7_Global_Softness_ev 0.2203128442388191

PM7_Chemical_Potential_ev -4.697

PM7_Electronigativity_ev 4.697

PM7_Back_Donation_Energy_ev -1.13475

PM7_Electrophilicity_ev 2.430249944921789

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[[(1~{R})-1-aminoethyl]-hydroxy-phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid

SMILES c1ccc(cc1)c2ccc(cc2)CC(C(=O)NC(C(=O)O)C)CP(=O)(C(C)N)O

Canonical_SMILES C[C@@H](C(=O)O)NC(=O)[C@@H](C[P@@](=O)([C@@H](N)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)/f/h23,25,27H

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)/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:15,16,1,2,3,4,5,8,9,6,7,17,18,20,21,12,10,11,19,13,14,22,23,24,27,25,28,26,29/E:(4,5)(6,7)(8,9)(10,11)/rA:56cCCCCCCCCCCCCCCCCCCCCCNNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;/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;-1,7.7708,0;.866,9.2708,0;-.134,10.2708,0;-5,6.7708,0;0,6.7708,0;-2,6.7708,0;-1,6.7708,0;-.134,9.2708,0;-4,6.7708,0;-4,7.7708,0;-.134,8.2708,0;-1.866,8.2708,0;1.366,8.4048,0;-3,7.7708,0;1.366,10.1368,0;-3,5.7708,0;-3,6.7708,0;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;-.634,10.2708,0;.366,10.2708,0;-.134,10.7708,0;-5,6.2708,0;-5,7.2708,0;-5.5,6.7708,0;0,7.2708,0;.5,6.7708,0;-2,7.2708,0;-2,6.2708,0;-1,6.2708,0;-.634,9.2708,0;-4,6.2708,0;-4.433,8.0208,0;-3.567,8.0208,0;.299,8.0208,0;1.866,10.1368,0;-3.433,5.5208,0;

Duplicates DB02062_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02062_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02062_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02062_s0_p0.sdf

Formula	C₂₁H₂₇N₂O₅P
MW	418.43
InChIKey	CWJPVKSBGVPXRD-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	12
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	2.42
logP	3.7679
PSA	139.53
MR	112.606
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.2066
PM7_Total_Energy_ev	-4970.38039
PM7_Electronic_Energy_ev	-41862.41729
PM7_Dipole_Debye	2.76332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	-0.158
PM7_COSMO_Area_square_ang	407.72
PM7_COSMO_Volue_cubic_ang	511.87
PM7_Electron_Affinity_ev	0.158
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	9.078
PM7_Global_Hardness_ev	4.539
PM7_Global_Softness_ev	0.2203128442388191
PM7_Chemical_Potential_ev	-4.697
PM7_Electronigativity_ev	4.697
PM7_Back_Donation_Energy_ev	-1.13475
PM7_Electrophilicity_ev	2.430249944921789
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[[(1~{R})-1-aminoethyl]-hydroxy-phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
SMILES	c1ccc(cc1)c2ccc(cc2)CC(C(=O)NC(C(=O)O)C)CP(=O)(C(C)N)O
Canonical_SMILES	C[C@@H](C(=O)O)NC(=O)[C@@H](C[P@@](=O)([C@@H](N)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)/f/h23,25,27H
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)/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:15,16,1,2,3,4,5,8,9,6,7,17,18,20,21,12,10,11,19,13,14,22,23,24,27,25,28,26,29/E:(4,5)(6,7)(8,9)(10,11)/rA:56cCCCCCCCCCCCCCCCCCCCCCNNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;/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;-1,7.7708,0;.866,9.2708,0;-.134,10.2708,0;-5,6.7708,0;0,6.7708,0;-2,6.7708,0;-1,6.7708,0;-.134,9.2708,0;-4,6.7708,0;-4,7.7708,0;-.134,8.2708,0;-1.866,8.2708,0;1.366,8.4048,0;-3,7.7708,0;1.366,10.1368,0;-3,5.7708,0;-3,6.7708,0;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;-.634,10.2708,0;.366,10.2708,0;-.134,10.7708,0;-5,6.2708,0;-5,7.2708,0;-5.5,6.7708,0;0,7.2708,0;.5,6.7708,0;-2,7.2708,0;-2,6.2708,0;-1,6.2708,0;-.634,9.2708,0;-4,6.2708,0;-4.433,8.0208,0;-3.567,8.0208,0;.299,8.0208,0;1.866,10.1368,0;-3.433,5.5208,0;
Duplicates	DB02062_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02062_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02062_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02062_s0_p0.sdf