CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16446_p0 (13031)

Formula C₁₉H₂₀N₄O₂

MW 336.39

InChIKey XBBRLCXCBCZIOI-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 3.8486

PSA 86.2

MR 94.2431

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.31005

PM7_Total_Energy_ev -3935.7514

PM7_Electronic_Energy_ev -28153.83761

PM7_Dipole_Debye 5.86411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev -0.107

PM7_COSMO_Area_square_ang 382.26

PM7_COSMO_Volue_cubic_ang 409.38

PM7_Electron_Affinity_ev 0.107

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 8.839

PM7_Global_Hardness_ev 4.4195

PM7_Global_Softness_ev 0.2262699400384659

PM7_Chemical_Potential_ev -4.5265

PM7_Electronigativity_ev 4.5265

PM7_Back_Donation_Energy_ev -1.104875

PM7_Electrophilicity_ev 2.31804528227175

OPENEYE_Name 5-[[[(1~{R},2~{S})-2-(4-benzyloxyphenyl)cyclopropyl]amino]methyl]-1,3,4-oxadiazol-2-amine

SMILES c1ccc(cc1)COc2ccc(cc2)C3CC3NCc4nnc(o4)N

Canonical_SMILES Nc1nnc(o1)CN[C@@H]1C[C@H]1c1ccc(cc1)OCc1ccccc1

InChI 1/C19H20N4O2/c20-19-23-22-18(25-19)11-21-17-10-16(17)14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16-17,21H,10-12H2,(H2,20,23)/f/h20H2

InChI_3D 1S/C19H20N4O2/c20-19-23-22-18(25-19)11-21-17-10-16(17)14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16-17,21H,10-12H2,(H2,20,23)/t16-,17+/m0/s1

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,15,19,18,11,10,12,16,17,13,14,22,23,20,21,25,24/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;;s10s15;s15s16;s11;s13;d13;d14s20;s14;s17s19;s13s14;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s17;s18;s18;s19;s19;s22;s22;s23;/rC:-1.2316,-6.3242,0;-.4906,-6.9958,0;-1.0262,-5.3455,0;2.2577,-2.4477,0;3.9546,-2.8089,0;.4655,-6.6854,0;-.0701,-5.0352,0;2.0484,-3.4308,0;3.7453,-3.7921,0;3.2097,-2.1417,0;.6806,-5.7036,0;2.7911,-4.1081,0;;-1.6198,0,0;3.436,.5603,0;3.5741,-.4301,0;2.6452,-.0548,0;1.6318,-5.3949,0;.9515,.3077,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;1.903,.6154,0;-.8125,.5908,0;2.5829,-5.0861,0;-1.7072,-6.4786,0;-.5954,-7.4846,0;-1.3982,-5.0114,0;1.8867,-2.1125,0;4.43,-2.6539,0;.836,-7.0212,0;.0326,-4.5458,0;1.5723,-3.5838,0;4.1178,-4.1257,0;3.9117,.7142,0;3.202,1.0022,0;4.0738,-.4479,0;2.3799,-.4786,0;1.7861,-5.8704,0;1.4774,-4.9193,0;.7976,.7834,0;1.1053,-.1681,0;-2.9424,-.0261,0;-2.6751,.7977,0;2.0076,1.1043,0;

Duplicates DB16446_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16446_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16446_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16446_p0.sdf

Formula	C₁₉H₂₀N₄O₂
MW	336.39
InChIKey	XBBRLCXCBCZIOI-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	3.8486
PSA	86.2
MR	94.2431
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.31005
PM7_Total_Energy_ev	-3935.7514
PM7_Electronic_Energy_ev	-28153.83761
PM7_Dipole_Debye	5.86411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	-0.107
PM7_COSMO_Area_square_ang	382.26
PM7_COSMO_Volue_cubic_ang	409.38
PM7_Electron_Affinity_ev	0.107
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	8.839
PM7_Global_Hardness_ev	4.4195
PM7_Global_Softness_ev	0.2262699400384659
PM7_Chemical_Potential_ev	-4.5265
PM7_Electronigativity_ev	4.5265
PM7_Back_Donation_Energy_ev	-1.104875
PM7_Electrophilicity_ev	2.31804528227175
OPENEYE_Name	5-[[[(1~{R},2~{S})-2-(4-benzyloxyphenyl)cyclopropyl]amino]methyl]-1,3,4-oxadiazol-2-amine
SMILES	c1ccc(cc1)COc2ccc(cc2)C3CC3NCc4nnc(o4)N
Canonical_SMILES	Nc1nnc(o1)CN[C@@H]1C[C@H]1c1ccc(cc1)OCc1ccccc1
InChI	1/C19H20N4O2/c20-19-23-22-18(25-19)11-21-17-10-16(17)14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16-17,21H,10-12H2,(H2,20,23)/f/h20H2
InChI_3D	1S/C19H20N4O2/c20-19-23-22-18(25-19)11-21-17-10-16(17)14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16-17,21H,10-12H2,(H2,20,23)/t16-,17+/m0/s1
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,15,19,18,11,10,12,16,17,13,14,22,23,20,21,25,24/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;;s10s15;s15s16;s11;s13;d13;d14s20;s14;s17s19;s13s14;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s17;s18;s18;s19;s19;s22;s22;s23;/rC:-1.2316,-6.3242,0;-.4906,-6.9958,0;-1.0262,-5.3455,0;2.2577,-2.4477,0;3.9546,-2.8089,0;.4655,-6.6854,0;-.0701,-5.0352,0;2.0484,-3.4308,0;3.7453,-3.7921,0;3.2097,-2.1417,0;.6806,-5.7036,0;2.7911,-4.1081,0;;-1.6198,0,0;3.436,.5603,0;3.5741,-.4301,0;2.6452,-.0548,0;1.6318,-5.3949,0;.9515,.3077,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;1.903,.6154,0;-.8125,.5908,0;2.5829,-5.0861,0;-1.7072,-6.4786,0;-.5954,-7.4846,0;-1.3982,-5.0114,0;1.8867,-2.1125,0;4.43,-2.6539,0;.836,-7.0212,0;.0326,-4.5458,0;1.5723,-3.5838,0;4.1178,-4.1257,0;3.9117,.7142,0;3.202,1.0022,0;4.0738,-.4479,0;2.3799,-.4786,0;1.7861,-5.8704,0;1.4774,-4.9193,0;.7976,.7834,0;1.1053,-.1681,0;-2.9424,-.0261,0;-2.6751,.7977,0;2.0076,1.1043,0;
Duplicates	DB16446_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16446_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16446_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16446_p0.sdf