CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07785 (7263)

Formula C₁₉H₂₁N₃O₃

MW 339.39

InChIKey UYAJDVNLQJVRHD-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 3.2265

PSA 90.37

MR 95.4927

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.51144

PM7_Total_Energy_ev -4061.10634

PM7_Electronic_Energy_ev -31349.45554

PM7_Dipole_Debye 5.60458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.487

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 362.53

PM7_COSMO_Volue_cubic_ang 413.98

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 8.487

PM7_Energy_Gap_ev 7.76

PM7_Global_Hardness_ev 3.88

PM7_Global_Softness_ev 0.25773195876288657

PM7_Chemical_Potential_ev -4.607

PM7_Electronigativity_ev 4.607

PM7_Back_Donation_Energy_ev -0.97

PM7_Electrophilicity_ev 2.7351094072164948

OPENEYE_Name 1-[(1~{R},2~{S})-2-hydroxy-1-[2-(2-naphthyloxy)ethyl]propyl]imidazole-4-carboxamide

SMILES c1ccc2cc(ccc2c1)OCCC(C(C)O)n3cc(nc3)C(=O)N

Canonical_SMILES C[C@@H]([C@H](n1cnc(c1)C(=O)N)CCOc1ccc2c(c1)cccc2)O

InChI 1/C19H21N3O3/c1-13(23)18(22-11-17(19(20)24)21-12-22)8-9-25-16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10-13,18,23H,8-9H2,1H3,(H2,20,24)/f/h20H2

InChI_3D 1S/C19H21N3O3/c1-13(23)18(22-11-17(19(20)24)21-12-22)8-9-25-16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10-13,18,23H,8-9H2,1H3,(H2,20,24)/t13-,18+/m0/s1

AuxInfo 1/1/N:15,1,2,3,4,5,6,16,17,7,8,9,19,10,11,12,13,18,14,22,20,21,24,23,25/F:m/rA:46cCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3s5;d4s7s10;s6d7;d8;s13;;;s16;s16;s15s18;d9s13;s8s9s18;s14;d14;s19;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s19;s22;s22;s24;/rC:5.3181,-1.9922,0;4.3124,-1.9935,0;5.8148,-1.1237,0;3.8035,-1.1262,0;5.8137,.6122,0;5.3115,1.4826,0;3.8024,.6071,0;;1.6196,0,0;5.3159,-.2551,0;4.3102,-.2577,0;4.3058,1.48,0;.3065,-.9519,0;-.2824,-1.7601,0;-1.1955,2.3376,0;1.8045,2.3422,0;2.8045,2.3438,0;.8045,2.3407,0;-.1955,2.3392,0;1.3079,-.9519,0;.8072,.5907,0;.1232,-2.6742,0;-1.2767,-1.6543,0;-.197,3.3392,0;3.8045,2.3453,0;5.5693,-2.4245,0;4.0642,-2.4275,0;6.3148,-1.1232,0;3.3035,-1.1268,0;6.3137,.6128,0;5.561,1.9159,0;3.3024,.6051,0;-.4756,.1543,0;2.0953,.1539,0;-1.1962,2.8376,0;-1.1947,1.8376,0;-1.6955,2.3369,0;1.8053,1.8422,0;1.8038,2.8422,0;2.8038,2.8438,0;2.8053,1.8438,0;.8038,2.8407,0;-.1947,1.8392,0;.6204,-2.7271,0;-.1713,-3.0783,0;-.6304,3.5885,0;

Duplicates DB07785

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07785.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07785.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07785.sdf

Formula	C₁₉H₂₁N₃O₃
MW	339.39
InChIKey	UYAJDVNLQJVRHD-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	3.2265
PSA	90.37
MR	95.4927
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.51144
PM7_Total_Energy_ev	-4061.10634
PM7_Electronic_Energy_ev	-31349.45554
PM7_Dipole_Debye	5.60458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.487
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	362.53
PM7_COSMO_Volue_cubic_ang	413.98
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	8.487
PM7_Energy_Gap_ev	7.76
PM7_Global_Hardness_ev	3.88
PM7_Global_Softness_ev	0.25773195876288657
PM7_Chemical_Potential_ev	-4.607
PM7_Electronigativity_ev	4.607
PM7_Back_Donation_Energy_ev	-0.97
PM7_Electrophilicity_ev	2.7351094072164948
OPENEYE_Name	1-[(1~{R},2~{S})-2-hydroxy-1-[2-(2-naphthyloxy)ethyl]propyl]imidazole-4-carboxamide
SMILES	c1ccc2cc(ccc2c1)OCCC(C(C)O)n3cc(nc3)C(=O)N
Canonical_SMILES	C[C@@H]([C@H](n1cnc(c1)C(=O)N)CCOc1ccc2c(c1)cccc2)O
InChI	1/C19H21N3O3/c1-13(23)18(22-11-17(19(20)24)21-12-22)8-9-25-16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10-13,18,23H,8-9H2,1H3,(H2,20,24)/f/h20H2
InChI_3D	1S/C19H21N3O3/c1-13(23)18(22-11-17(19(20)24)21-12-22)8-9-25-16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10-13,18,23H,8-9H2,1H3,(H2,20,24)/t13-,18+/m0/s1
AuxInfo	1/1/N:15,1,2,3,4,5,6,16,17,7,8,9,19,10,11,12,13,18,14,22,20,21,24,23,25/F:m/rA:46cCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3s5;d4s7s10;s6d7;d8;s13;;;s16;s16;s15s18;d9s13;s8s9s18;s14;d14;s19;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s19;s22;s22;s24;/rC:5.3181,-1.9922,0;4.3124,-1.9935,0;5.8148,-1.1237,0;3.8035,-1.1262,0;5.8137,.6122,0;5.3115,1.4826,0;3.8024,.6071,0;;1.6196,0,0;5.3159,-.2551,0;4.3102,-.2577,0;4.3058,1.48,0;.3065,-.9519,0;-.2824,-1.7601,0;-1.1955,2.3376,0;1.8045,2.3422,0;2.8045,2.3438,0;.8045,2.3407,0;-.1955,2.3392,0;1.3079,-.9519,0;.8072,.5907,0;.1232,-2.6742,0;-1.2767,-1.6543,0;-.197,3.3392,0;3.8045,2.3453,0;5.5693,-2.4245,0;4.0642,-2.4275,0;6.3148,-1.1232,0;3.3035,-1.1268,0;6.3137,.6128,0;5.561,1.9159,0;3.3024,.6051,0;-.4756,.1543,0;2.0953,.1539,0;-1.1962,2.8376,0;-1.1947,1.8376,0;-1.6955,2.3369,0;1.8053,1.8422,0;1.8038,2.8422,0;2.8038,2.8438,0;2.8053,1.8438,0;.8038,2.8407,0;-.1947,1.8392,0;.6204,-2.7271,0;-.1713,-3.0783,0;-.6304,3.5885,0;
Duplicates	DB07785
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07785.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07785.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07785.sdf