CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03220 (3494)

Formula C₁₉H₂₁N₃O₂

MW 323.39

InChIKey OODDZQQDDOVCFD-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 3.3902

PSA 81.14

MR 93.9667

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.45246

PM7_Total_Energy_ev -3766.25809

PM7_Electronic_Energy_ev -29490.40154

PM7_Dipole_Debye 4.44419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.611

PM7_LUMO_Energy_ev -0.719

PM7_COSMO_Area_square_ang 342.54

PM7_COSMO_Volue_cubic_ang 406.73

PM7_Electron_Affinity_ev 0.719

PM7_Ionization_Energy_ev 8.611

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -4.665

PM7_Electronigativity_ev 4.665

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 2.7575044348707554

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

SMILES c1ccc2c(c1)cccc2CCC(C(C)O)n3cc(nc3)C(=O)N

Canonical_SMILES C[C@@H]([C@H](n1cnc(c1)C(=O)N)CCc1cccc2c1cccc2)O

InChI 1/C19H21N3O2/c1-13(23)18(22-11-17(19(20)24)21-12-22)10-9-15-7-4-6-14-5-2-3-8-16(14)15/h2-8,11-13,18,23H,9-10H2,1H3,(H2,20,24)/f/h20H2

InChI_3D 1S/C19H21N3O2/c1-13(23)18(22-11-17(19(20)24)21-12-22)10-9-15-7-4-6-14-5-2-3-8-16(14)15/h2-8,11-13,18,23H,9-10H2,1H3,(H2,20,24)/t13-,18+/m0/s1

AuxInfo 1/1/N:15,1,2,3,4,6,7,5,16,17,8,9,19,10,12,11,13,18,14,22,20,21,24,23/F:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4s6;d5s10;d7s11;d8;s13;;s12;s16;s17;s15s18;d9s13;s8s9s18;s14;d14;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s19;s22;s22;s24;/rC:5.3139,-.2576,0;4.3082,-.2565,0;5.3157,3.2172,0;5.8127,.6097,0;3.8014,.612,0;5.8158,2.3456,0;4.31,3.217,0;;1.6196,0,0;5.3159,1.4795,0;4.3102,1.4793,0;3.8045,2.3453,0;.3065,-.9519,0;-.2824,-1.7601,0;-1.1955,2.3376,0;2.8045,2.3438,0;1.8045,2.3422,0;.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;5.5641,-.6906,0;4.059,-.6899,0;5.5663,3.6499,0;6.3127,.609,0;3.3014,.6126,0;6.3158,2.345,0;4.0604,3.6502,0;-.4756,.1543,0;2.0953,.1539,0;-1.1962,2.8376,0;-1.1947,1.8376,0;-1.6955,2.3369,0;2.8053,1.8438,0;2.8038,2.8438,0;1.8053,1.8422,0;1.8038,2.8422,0;.8038,2.8407,0;-.1947,1.8392,0;.6204,-2.7271,0;-.1713,-3.0783,0;-.6304,3.5885,0;

Duplicates DB03220

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03220.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03220.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03220.sdf

Formula	C₁₉H₂₁N₃O₂
MW	323.39
InChIKey	OODDZQQDDOVCFD-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	3.3902
PSA	81.14
MR	93.9667
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.45246
PM7_Total_Energy_ev	-3766.25809
PM7_Electronic_Energy_ev	-29490.40154
PM7_Dipole_Debye	4.44419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.611
PM7_LUMO_Energy_ev	-0.719
PM7_COSMO_Area_square_ang	342.54
PM7_COSMO_Volue_cubic_ang	406.73
PM7_Electron_Affinity_ev	0.719
PM7_Ionization_Energy_ev	8.611
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-4.665
PM7_Electronigativity_ev	4.665
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	2.7575044348707554
OPENEYE_Name	1-[(1~{R},2~{S})-2-hydroxy-1-[2-(1-naphthyl)ethyl]propyl]imidazole-4-carboxamide
SMILES	c1ccc2c(c1)cccc2CCC(C(C)O)n3cc(nc3)C(=O)N
Canonical_SMILES	C[C@@H]([C@H](n1cnc(c1)C(=O)N)CCc1cccc2c1cccc2)O
InChI	1/C19H21N3O2/c1-13(23)18(22-11-17(19(20)24)21-12-22)10-9-15-7-4-6-14-5-2-3-8-16(14)15/h2-8,11-13,18,23H,9-10H2,1H3,(H2,20,24)/f/h20H2
InChI_3D	1S/C19H21N3O2/c1-13(23)18(22-11-17(19(20)24)21-12-22)10-9-15-7-4-6-14-5-2-3-8-16(14)15/h2-8,11-13,18,23H,9-10H2,1H3,(H2,20,24)/t13-,18+/m0/s1
AuxInfo	1/1/N:15,1,2,3,4,6,7,5,16,17,8,9,19,10,12,11,13,18,14,22,20,21,24,23/F:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4s6;d5s10;d7s11;d8;s13;;s12;s16;s17;s15s18;d9s13;s8s9s18;s14;d14;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s19;s22;s22;s24;/rC:5.3139,-.2576,0;4.3082,-.2565,0;5.3157,3.2172,0;5.8127,.6097,0;3.8014,.612,0;5.8158,2.3456,0;4.31,3.217,0;;1.6196,0,0;5.3159,1.4795,0;4.3102,1.4793,0;3.8045,2.3453,0;.3065,-.9519,0;-.2824,-1.7601,0;-1.1955,2.3376,0;2.8045,2.3438,0;1.8045,2.3422,0;.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;5.5641,-.6906,0;4.059,-.6899,0;5.5663,3.6499,0;6.3127,.609,0;3.3014,.6126,0;6.3158,2.345,0;4.0604,3.6502,0;-.4756,.1543,0;2.0953,.1539,0;-1.1962,2.8376,0;-1.1947,1.8376,0;-1.6955,2.3369,0;2.8053,1.8438,0;2.8038,2.8438,0;1.8053,1.8422,0;1.8038,2.8422,0;.8038,2.8407,0;-.1947,1.8392,0;.6204,-2.7271,0;-.1713,-3.0783,0;-.6304,3.5885,0;
Duplicates	DB03220
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03220.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03220.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03220.sdf