CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08763_s0_p0 (8394)

Formula C₁₆H₁₈N₃O₅P

MW 363.31

InChIKey FSNDLCSOLUMYRH-RKHNFOMPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 3.2643

PSA 155.54

MR 92.2359

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.54869

PM7_Total_Energy_ev -4420.58544

PM7_Electronic_Energy_ev -31157.39937

PM7_Dipole_Debye 2.35517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.431

PM7_LUMO_Energy_ev -0.891

PM7_COSMO_Area_square_ang 373.55

PM7_COSMO_Volue_cubic_ang 410.42

PM7_Electron_Affinity_ev 0.891

PM7_Ionization_Energy_ev 9.431

PM7_Energy_Gap_ev 8.54

PM7_Global_Hardness_ev 4.27

PM7_Global_Softness_ev 0.234192037470726

PM7_Chemical_Potential_ev -5.161

PM7_Electronigativity_ev 5.161

PM7_Back_Donation_Energy_ev -1.0675

PM7_Electrophilicity_ev 3.1189603044496486

OPENEYE_Name [(~{R})-benzyloxycarbonylamino-(4-carbamimidoylphenyl)methyl]phosphonic acid

SMILES c1ccc(cc1)COC(=O)NC(c2ccc(cc2)C(=N)N)P(=O)(O)O

Canonical_SMILES O=C(N[C@H](P(=O)(O)O)c1ccc(cc1)C(=N)N)OCc1ccccc1

InChI 1/C16H18N3O5P/c17-14(18)12-6-8-13(9-7-12)15(25(21,22)23)19-16(20)24-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H3,17,18)(H,19,20)(H2,21,22,23)/f/h17,19,21-22H,18H2

InChI_3D 1S/C16H18N3O5P/c17-14(18)12-6-8-13(9-7-12)15(25(21,22)23)19-16(20)24-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H3,17,18)(H,19,20)(H2,21,22,23)/t15-/m1/s1

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,15,11,10,12,13,16,14,17,18,19,20,21,22,23,24,25/E:(2,3)(4,5)(6,7)(8,9)(17,18)(21,22,23)/F:1,2,3,6,7,4,5,8,9,15,11,10,12,13,16,14,17,18,19,20,22,23,21,24,25/E:(2,3)(4,5)(6,7)(8,9)(21,22)/rA:43cCCCCCCCCCCCCCCCCNNNOOOOOPHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;s11;s12;w13;s13;s14s16;d14;;;;s14s15;s16d21s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s17;s18;s18;s19;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;.6507,8.4024,0;-.8519,9.2699,0;-.8675,1.5027,0;.8675,1.5027,0;.1481,7.5319,0;-1.3545,8.3994,0;.1481,9.267,0;0,2.0104,0;-.8571,7.5259,0;.6481,10.133,0;-.866,4.5104,0;0,3.0104,0;-1.7321,6.0104,0;1.6481,10.133,0;.1481,10.9991,0;-.866,5.5104,0;-1.7321,4.0104,0;-2.0981,7.3764,0;-3.0981,5.6444,0;-3.4641,7.0104,0;0,4.0104,0;-2.5981,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.1507,8.4031,0;-1.1013,9.7033,0;-1.3012,1.7514,0;1.3012,1.7514,0;.3994,7.0996,0;-1.8545,8.4009,0;-.5,3.0104,0;.5,3.0104,0;-1.9821,5.5774,0;1.8981,10.566,0;-.3519,10.9991,0;.3981,11.4321,0;-.433,5.7604,0;-3.5981,5.6444,0;-3.4641,7.5104,0;

Duplicates DB08763_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08763_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08763_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08763_s0_p0.sdf

Formula	C₁₆H₁₈N₃O₅P
MW	363.31
InChIKey	FSNDLCSOLUMYRH-RKHNFOMPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	3.2643
PSA	155.54
MR	92.2359
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.54869
PM7_Total_Energy_ev	-4420.58544
PM7_Electronic_Energy_ev	-31157.39937
PM7_Dipole_Debye	2.35517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.431
PM7_LUMO_Energy_ev	-0.891
PM7_COSMO_Area_square_ang	373.55
PM7_COSMO_Volue_cubic_ang	410.42
PM7_Electron_Affinity_ev	0.891
PM7_Ionization_Energy_ev	9.431
PM7_Energy_Gap_ev	8.54
PM7_Global_Hardness_ev	4.27
PM7_Global_Softness_ev	0.234192037470726
PM7_Chemical_Potential_ev	-5.161
PM7_Electronigativity_ev	5.161
PM7_Back_Donation_Energy_ev	-1.0675
PM7_Electrophilicity_ev	3.1189603044496486
OPENEYE_Name	[(~{R})-benzyloxycarbonylamino-(4-carbamimidoylphenyl)methyl]phosphonic acid
SMILES	c1ccc(cc1)COC(=O)NC(c2ccc(cc2)C(=N)N)P(=O)(O)O
Canonical_SMILES	O=C(N[C@H](P(=O)(O)O)c1ccc(cc1)C(=N)N)OCc1ccccc1
InChI	1/C16H18N3O5P/c17-14(18)12-6-8-13(9-7-12)15(25(21,22)23)19-16(20)24-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H3,17,18)(H,19,20)(H2,21,22,23)/f/h17,19,21-22H,18H2
InChI_3D	1S/C16H18N3O5P/c17-14(18)12-6-8-13(9-7-12)15(25(21,22)23)19-16(20)24-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H3,17,18)(H,19,20)(H2,21,22,23)/t15-/m1/s1
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,15,11,10,12,13,16,14,17,18,19,20,21,22,23,24,25/E:(2,3)(4,5)(6,7)(8,9)(17,18)(21,22,23)/F:1,2,3,6,7,4,5,8,9,15,11,10,12,13,16,14,17,18,19,20,22,23,21,24,25/E:(2,3)(4,5)(6,7)(8,9)(21,22)/rA:43cCCCCCCCCCCCCCCCCNNNOOOOOPHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;s11;s12;w13;s13;s14s16;d14;;;;s14s15;s16d21s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s17;s18;s18;s19;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;.6507,8.4024,0;-.8519,9.2699,0;-.8675,1.5027,0;.8675,1.5027,0;.1481,7.5319,0;-1.3545,8.3994,0;.1481,9.267,0;0,2.0104,0;-.8571,7.5259,0;.6481,10.133,0;-.866,4.5104,0;0,3.0104,0;-1.7321,6.0104,0;1.6481,10.133,0;.1481,10.9991,0;-.866,5.5104,0;-1.7321,4.0104,0;-2.0981,7.3764,0;-3.0981,5.6444,0;-3.4641,7.0104,0;0,4.0104,0;-2.5981,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.1507,8.4031,0;-1.1013,9.7033,0;-1.3012,1.7514,0;1.3012,1.7514,0;.3994,7.0996,0;-1.8545,8.4009,0;-.5,3.0104,0;.5,3.0104,0;-1.9821,5.5774,0;1.8981,10.566,0;-.3519,10.9991,0;.3981,11.4321,0;-.433,5.7604,0;-3.5981,5.6444,0;-3.4641,7.5104,0;
Duplicates	DB08763_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08763_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08763_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08763_s0_p0.sdf