CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07157_s0_p0 (6543)

Formula C₂₁H₂₇N₂O₇P

MW 450.43

InChIKey RTFGEFWZCFCODU-BTDRUJTONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 4.4727

PSA 157.99

MR 114.375

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -309.99712

PM7_Total_Energy_ev -5561.24262

PM7_Electronic_Energy_ev -47737.24983

PM7_Dipole_Debye 4.46127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.404

PM7_LUMO_Energy_ev -0.672

PM7_COSMO_Area_square_ang 444.77

PM7_COSMO_Volue_cubic_ang 527.26

PM7_Electron_Affinity_ev 0.672

PM7_Ionization_Energy_ev 9.404

PM7_Energy_Gap_ev 8.732

PM7_Global_Hardness_ev 4.366

PM7_Global_Softness_ev 0.22904260192395787

PM7_Chemical_Potential_ev -5.038

PM7_Electronigativity_ev 5.038

PM7_Back_Donation_Energy_ev -1.0915

PM7_Electrophilicity_ev 2.906715987173614

OPENEYE_Name (2~{S})-2-[3-(aminomethyl)phenyl]-2-[[(1~{R})-1-(benzyloxycarbonylamino)-2-methyl-propyl]-hydroxy-phosphoryl]oxy-acetic acid

SMILES c1ccc(cc1)COC(=O)NC(C(C)C)P(=O)(O)OC(c2cccc(c2)CN)C(=O)O

Canonical_SMILES NCc1cccc(c1)[C@@H](C(=O)O)O[P@](=O)([C@H](C(C)C)NC(=O)OCc1ccccc1)O

InChI 1/C21H27N2O7P/c1-14(2)19(23-21(26)29-13-15-7-4-3-5-8-15)31(27,28)30-18(20(24)25)17-10-6-9-16(11-17)12-22/h3-11,14,18-19H,12-13,22H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/f/h23-24,27H

InChI_3D 1S/C21H27N2O7P/c1-14(2)19(23-21(26)29-13-15-7-4-3-5-8-15)31(27,28)30-18(20(24)25)17-10-6-9-16(11-17)12-22/h3-11,14,18-19H,12-13,22H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/t18-,19+/m0/s1

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,8,9,17,18,20,10,11,12,19,21,13,14,22,23,24,27,25,26,28,29,30,31/E:(1,2)(4,5)(7,8)(24,25)(27,28)/F:15,16,1,2,3,4,5,6,7,8,9,17,18,20,10,11,12,19,21,13,14,22,23,27,24,25,28,26,29,30,31/E:(1,2)(4,5)(7,8)/rA:58cCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;;s11;s10;s12s13;s15s16;s20;s17;s14s21;d13;d14;;s13;;s14s18;s19;s21d26s28s30;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;2.6241,10.9912,0;-.8675,1.5027,0;.8675,1.5027,0;3.4887,10.4887,0;1.7535,10.4886,0;2.621,8.986,0;0,2.0104,0;3.4916,9.4887,0;1.7476,9.4835,0;-.634,8.1085,0;.866,4.5104,0;3.0981,5.6444,0;2.7321,4.2783,0;4.3583,8.9899,0;0,3.0104,0;.232,8.6085,0;2.2321,5.1444,0;1.732,6.0104,0;5.2251,8.4912,0;.866,5.5104,0;-1.5,8.6085,0;1.7321,4.0104,0;.366,6.3764,0;-.634,7.1085,0;2.0981,7.3764,0;0,4.0104,0;.732,7.7425,0;1.232,6.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.6248,11.4912,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9217,10.7387,0;1.3213,10.7399,0;2.6225,8.4861,0;2.8481,6.0774,0;3.3481,5.2114,0;3.5311,5.8944,0;3.1651,4.5283,0;2.299,4.0283,0;2.9821,3.8453,0;4.1089,8.5565,0;4.6077,9.4233,0;.5,3.0104,0;-.5,3.0104,0;-.018,9.0415,0;1.799,4.8944,0;2.1651,6.2604,0;5.2258,7.9912,0;5.6577,8.7418,0;.433,5.7604,0;-1.067,6.8585,0;2.5311,7.1264,0;

Duplicates DB07157_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07157_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07157_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07157_s0_p0.sdf

Formula	C₂₁H₂₇N₂O₇P
MW	450.43
InChIKey	RTFGEFWZCFCODU-BTDRUJTONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	4.4727
PSA	157.99
MR	114.375
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-309.99712
PM7_Total_Energy_ev	-5561.24262
PM7_Electronic_Energy_ev	-47737.24983
PM7_Dipole_Debye	4.46127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.404
PM7_LUMO_Energy_ev	-0.672
PM7_COSMO_Area_square_ang	444.77
PM7_COSMO_Volue_cubic_ang	527.26
PM7_Electron_Affinity_ev	0.672
PM7_Ionization_Energy_ev	9.404
PM7_Energy_Gap_ev	8.732
PM7_Global_Hardness_ev	4.366
PM7_Global_Softness_ev	0.22904260192395787
PM7_Chemical_Potential_ev	-5.038
PM7_Electronigativity_ev	5.038
PM7_Back_Donation_Energy_ev	-1.0915
PM7_Electrophilicity_ev	2.906715987173614
OPENEYE_Name	(2~{S})-2-[3-(aminomethyl)phenyl]-2-[[(1~{R})-1-(benzyloxycarbonylamino)-2-methyl-propyl]-hydroxy-phosphoryl]oxy-acetic acid
SMILES	c1ccc(cc1)COC(=O)NC(C(C)C)P(=O)(O)OC(c2cccc(c2)CN)C(=O)O
Canonical_SMILES	NCc1cccc(c1)[C@@H](C(=O)O)O[P@](=O)([C@H](C(C)C)NC(=O)OCc1ccccc1)O
InChI	1/C21H27N2O7P/c1-14(2)19(23-21(26)29-13-15-7-4-3-5-8-15)31(27,28)30-18(20(24)25)17-10-6-9-16(11-17)12-22/h3-11,14,18-19H,12-13,22H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/f/h23-24,27H
InChI_3D	1S/C21H27N2O7P/c1-14(2)19(23-21(26)29-13-15-7-4-3-5-8-15)31(27,28)30-18(20(24)25)17-10-6-9-16(11-17)12-22/h3-11,14,18-19H,12-13,22H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/t18-,19+/m0/s1
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,8,9,17,18,20,10,11,12,19,21,13,14,22,23,24,27,25,26,28,29,30,31/E:(1,2)(4,5)(7,8)(24,25)(27,28)/F:15,16,1,2,3,4,5,6,7,8,9,17,18,20,10,11,12,19,21,13,14,22,23,27,24,25,28,26,29,30,31/E:(1,2)(4,5)(7,8)/rA:58cCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;;s11;s10;s12s13;s15s16;s20;s17;s14s21;d13;d14;;s13;;s14s18;s19;s21d26s28s30;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;2.6241,10.9912,0;-.8675,1.5027,0;.8675,1.5027,0;3.4887,10.4887,0;1.7535,10.4886,0;2.621,8.986,0;0,2.0104,0;3.4916,9.4887,0;1.7476,9.4835,0;-.634,8.1085,0;.866,4.5104,0;3.0981,5.6444,0;2.7321,4.2783,0;4.3583,8.9899,0;0,3.0104,0;.232,8.6085,0;2.2321,5.1444,0;1.732,6.0104,0;5.2251,8.4912,0;.866,5.5104,0;-1.5,8.6085,0;1.7321,4.0104,0;.366,6.3764,0;-.634,7.1085,0;2.0981,7.3764,0;0,4.0104,0;.732,7.7425,0;1.232,6.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.6248,11.4912,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9217,10.7387,0;1.3213,10.7399,0;2.6225,8.4861,0;2.8481,6.0774,0;3.3481,5.2114,0;3.5311,5.8944,0;3.1651,4.5283,0;2.299,4.0283,0;2.9821,3.8453,0;4.1089,8.5565,0;4.6077,9.4233,0;.5,3.0104,0;-.5,3.0104,0;-.018,9.0415,0;1.799,4.8944,0;2.1651,6.2604,0;5.2258,7.9912,0;5.6577,8.7418,0;.433,5.7604,0;-1.067,6.8585,0;2.5311,7.1264,0;
Duplicates	DB07157_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07157_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07157_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07157_s0_p0.sdf