CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07834 (7328)

Formula C₂₁H₂₁N₃O₂

MW 347.42

InChIKey FOHZGCHKLPIBBX-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 4.5511

PSA 68.02

MR 100.405

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.63006

PM7_Total_Energy_ev -4010.39335

PM7_Electronic_Energy_ev -30333.08772

PM7_Dipole_Debye 7.2923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.522

PM7_LUMO_Energy_ev -0.889

PM7_COSMO_Area_square_ang 388.4

PM7_COSMO_Volue_cubic_ang 426.06

PM7_Electron_Affinity_ev 0.889

PM7_Ionization_Energy_ev 9.522

PM7_Energy_Gap_ev 8.633

PM7_Global_Hardness_ev 4.3165

PM7_Global_Softness_ev 0.23166917641607784

PM7_Chemical_Potential_ev -5.2055

PM7_Electronigativity_ev 5.2055

PM7_Back_Donation_Energy_ev -1.079125

PM7_Electrophilicity_ev 3.1387965075871653

OPENEYE_Name ~{N}-(cyclopropylmethyl)-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide

SMILES c1cc(ccc1c2cc(ccc2C)c3nnc(o3)C)C(=O)NCC4CC4

Canonical_SMILES Cc1nnc(o1)c1ccc(c(c1)c1ccc(cc1)C(=O)NCC1CC1)C

InChI 1/C21H21N3O2/c1-13-3-6-18(21-24-23-14(2)26-21)11-19(13)16-7-9-17(10-8-16)20(25)22-12-15-4-5-15/h3,6-11,15H,4-5,12H2,1-2H3,(H,22,25)/f/h22H

InChI_3D 1S/C21H21N3O2/c1-13-3-6-18(21-24-23-14(2)26-21)11-19(13)16-7-9-17(10-8-16)20(25)22-12-15-4-5-15/h3,6-11,15H,4-5,12H2,1-2H3,(H,22,25)

AuxInfo 1/1/N:19,20,6,16,17,3,1,2,4,5,7,21,12,14,18,8,11,9,10,15,13,24,23,22,25,26/E:(4,5)(7,8)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s7s8;s4d5;s6d10;s9;;s11;;s16;s16s17;s12;s14;s18;d13;d14s22;s15s21;d15;s13s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;/rC:4.8951,-.9244,0;3.7286,-2.2086,0;1.1579,1.2862,0;5.6392,-1.6002,0;4.4727,-2.8845,0;2.1144,1.5955,0;1.6918,-.3647,0;3.9436,-1.232,0;.9515,.3077,0;2.6482,-.0554,0;5.4318,-2.5837,0;2.8644,.9263,0;;-1.6198,0,0;6.172,-3.2561,0;8.626,-5.6479,0;9.6252,-5.6875,0;9.16,-4.8002,0;3.8159,1.2339,0;-2.571,.3086,0;7.8646,-3.6236,0;-.3118,-.9518,0;-1.3133,-.9518,0;7.1244,-2.9512,0;5.9598,-4.2333,0;-.8125,.5908,0;5.0005,-.4356,0;3.2522,-2.3604,0;.7863,1.6207,0;6.115,-1.4464,0;4.3651,-3.3728,0;2.2176,2.0847,0;1.5864,-.8534,0;8.5199,-6.1365,0;8.1632,-5.4587,0;10.1016,-5.5356,0;9.6923,-6.183,0;9.5556,-4.4944,0;3.9697,.7582,0;3.662,1.7097,0;4.2916,1.3878,0;-2.4167,.7842,0;-2.7253,-.167,0;-3.0466,.4629,0;7.5284,-3.9937,0;8.2008,-3.2534,0;7.2305,-2.4626,0;

Duplicates DB07834

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07834.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07834.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07834.sdf

Formula	C₂₁H₂₁N₃O₂
MW	347.42
InChIKey	FOHZGCHKLPIBBX-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	4.5511
PSA	68.02
MR	100.405
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.63006
PM7_Total_Energy_ev	-4010.39335
PM7_Electronic_Energy_ev	-30333.08772
PM7_Dipole_Debye	7.2923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.522
PM7_LUMO_Energy_ev	-0.889
PM7_COSMO_Area_square_ang	388.4
PM7_COSMO_Volue_cubic_ang	426.06
PM7_Electron_Affinity_ev	0.889
PM7_Ionization_Energy_ev	9.522
PM7_Energy_Gap_ev	8.633
PM7_Global_Hardness_ev	4.3165
PM7_Global_Softness_ev	0.23166917641607784
PM7_Chemical_Potential_ev	-5.2055
PM7_Electronigativity_ev	5.2055
PM7_Back_Donation_Energy_ev	-1.079125
PM7_Electrophilicity_ev	3.1387965075871653
OPENEYE_Name	~{N}-(cyclopropylmethyl)-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
SMILES	c1cc(ccc1c2cc(ccc2C)c3nnc(o3)C)C(=O)NCC4CC4
Canonical_SMILES	Cc1nnc(o1)c1ccc(c(c1)c1ccc(cc1)C(=O)NCC1CC1)C
InChI	1/C21H21N3O2/c1-13-3-6-18(21-24-23-14(2)26-21)11-19(13)16-7-9-17(10-8-16)20(25)22-12-15-4-5-15/h3,6-11,15H,4-5,12H2,1-2H3,(H,22,25)/f/h22H
InChI_3D	1S/C21H21N3O2/c1-13-3-6-18(21-24-23-14(2)26-21)11-19(13)16-7-9-17(10-8-16)20(25)22-12-15-4-5-15/h3,6-11,15H,4-5,12H2,1-2H3,(H,22,25)
AuxInfo	1/1/N:19,20,6,16,17,3,1,2,4,5,7,21,12,14,18,8,11,9,10,15,13,24,23,22,25,26/E:(4,5)(7,8)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s7s8;s4d5;s6d10;s9;;s11;;s16;s16s17;s12;s14;s18;d13;d14s22;s15s21;d15;s13s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;/rC:4.8951,-.9244,0;3.7286,-2.2086,0;1.1579,1.2862,0;5.6392,-1.6002,0;4.4727,-2.8845,0;2.1144,1.5955,0;1.6918,-.3647,0;3.9436,-1.232,0;.9515,.3077,0;2.6482,-.0554,0;5.4318,-2.5837,0;2.8644,.9263,0;;-1.6198,0,0;6.172,-3.2561,0;8.626,-5.6479,0;9.6252,-5.6875,0;9.16,-4.8002,0;3.8159,1.2339,0;-2.571,.3086,0;7.8646,-3.6236,0;-.3118,-.9518,0;-1.3133,-.9518,0;7.1244,-2.9512,0;5.9598,-4.2333,0;-.8125,.5908,0;5.0005,-.4356,0;3.2522,-2.3604,0;.7863,1.6207,0;6.115,-1.4464,0;4.3651,-3.3728,0;2.2176,2.0847,0;1.5864,-.8534,0;8.5199,-6.1365,0;8.1632,-5.4587,0;10.1016,-5.5356,0;9.6923,-6.183,0;9.5556,-4.4944,0;3.9697,.7582,0;3.662,1.7097,0;4.2916,1.3878,0;-2.4167,.7842,0;-2.7253,-.167,0;-3.0466,.4629,0;7.5284,-3.9937,0;8.2008,-3.2534,0;7.2305,-2.4626,0;
Duplicates	DB07834
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07834.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07834.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07834.sdf