CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07811 (7299)

Formula C₂₁H₂₁N₃O₂

MW 347.42

InChIKey UBVTVSINEVHYSY-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 5

Unbranched_Chain 1

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 4.62

logP 4.6119

PSA 68.02

MR 100.564

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.51973

PM7_Total_Energy_ev -4010.53275

PM7_Electronic_Energy_ev -31074.75462

PM7_Dipole_Debye 5.40931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.591

PM7_LUMO_Energy_ev -0.964

PM7_COSMO_Area_square_ang 385.04

PM7_COSMO_Volue_cubic_ang 427.06

PM7_Electron_Affinity_ev 0.964

PM7_Ionization_Energy_ev 9.591

PM7_Energy_Gap_ev 8.627

PM7_Global_Hardness_ev 4.3135

PM7_Global_Softness_ev 0.2318303002202388

PM7_Chemical_Potential_ev -5.2775

PM7_Electronigativity_ev 5.2775

PM7_Back_Donation_Energy_ev -1.078375

PM7_Electrophilicity_ev 3.2284694853367335

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

SMILES c1cc(c(cc1c2nnc(o2)C)C)c3cc(ccc3C)C(=O)NC4CC4

Canonical_SMILES Cc1nnc(o1)c1ccc(c(c1)C)c1cc(ccc1C)C(=O)NC1CC1

InChI 1/C21H21N3O2/c1-12-4-5-15(20(25)22-17-7-8-17)11-19(12)18-9-6-16(10-13(18)2)21-24-23-14(3)26-21/h4-6,9-11,17H,7-8H2,1-3H3,(H,22,25)/f/h22H

InChI_3D 1S/C21H21N3O2/c1-12-4-5-15(20(25)22-17-7-8-17)11-19(12)18-9-6-16(10-13(18)2)21-24-23-14(3)26-21/h4-6,9-11,17H,7-8H2,1-3H3,(H,22,25)

AuxInfo 1/1/N:19,20,21,4,3,1,16,17,2,6,5,11,12,14,10,7,18,8,9,15,13,24,23,22,25,26/E:(7,8)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d6;s2;s5s8;s3d5;s4d9;s6d8;s7;;s10;;s16;s16s17;s11;s12;s14;d13;d14s22;s15s18;d15;s13s14;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;/rC:1.6947,-.3614,0;2.6475,-.0579,0;5.72,1.8453,0;5.5082,.8627,0;4.024,2.2109,0;1.1633,1.2903,0;.9515,.3077,0;2.8593,.9248,0;3.8122,1.2282,0;4.9768,2.5144,0;4.5532,.5492,0;2.1183,1.6038,0;;-1.6198,0,0;5.1875,3.492,0;3.7294,5.5194,0;4.5189,6.1331,0;4.657,5.1408,0;4.3425,-.4284,0;2.487,3.3146,0;-2.571,.3086,0;-.3118,-.9518,0;-1.3133,-.9518,0;4.4463,4.1632,0;6.1394,3.7983,0;-.8125,.5908,0;1.5893,-.8502,0;3.0177,-.394,0;6.1958,1.9992,0;5.8798,.5281,0;3.6538,2.547,0;.7917,1.6248,0;3.3588,5.855,0;3.4631,5.0962,0;4.9947,6.2868,0;4.2851,6.5751,0;5.1566,5.1223,0;4.8313,-.5337,0;3.8537,-.323,0;4.2372,-.9172,0;2.9758,3.2092,0;1.9982,3.4199,0;2.5924,3.8033,0;-2.4167,.7842,0;-2.7253,-.167,0;-3.0466,.4629,0;3.9703,4.0101,0;

Duplicates DB07811

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07811.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07811.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07811.sdf

Formula	C₂₁H₂₁N₃O₂
MW	347.42
InChIKey	UBVTVSINEVHYSY-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	5
Unbranched_Chain	1
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	4.62
logP	4.6119
PSA	68.02
MR	100.564
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.51973
PM7_Total_Energy_ev	-4010.53275
PM7_Electronic_Energy_ev	-31074.75462
PM7_Dipole_Debye	5.40931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.591
PM7_LUMO_Energy_ev	-0.964
PM7_COSMO_Area_square_ang	385.04
PM7_COSMO_Volue_cubic_ang	427.06
PM7_Electron_Affinity_ev	0.964
PM7_Ionization_Energy_ev	9.591
PM7_Energy_Gap_ev	8.627
PM7_Global_Hardness_ev	4.3135
PM7_Global_Softness_ev	0.2318303002202388
PM7_Chemical_Potential_ev	-5.2775
PM7_Electronigativity_ev	5.2775
PM7_Back_Donation_Energy_ev	-1.078375
PM7_Electrophilicity_ev	3.2284694853367335
OPENEYE_Name	~{N}-cyclopropyl-4-methyl-3-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
SMILES	c1cc(c(cc1c2nnc(o2)C)C)c3cc(ccc3C)C(=O)NC4CC4
Canonical_SMILES	Cc1nnc(o1)c1ccc(c(c1)C)c1cc(ccc1C)C(=O)NC1CC1
InChI	1/C21H21N3O2/c1-12-4-5-15(20(25)22-17-7-8-17)11-19(12)18-9-6-16(10-13(18)2)21-24-23-14(3)26-21/h4-6,9-11,17H,7-8H2,1-3H3,(H,22,25)/f/h22H
InChI_3D	1S/C21H21N3O2/c1-12-4-5-15(20(25)22-17-7-8-17)11-19(12)18-9-6-16(10-13(18)2)21-24-23-14(3)26-21/h4-6,9-11,17H,7-8H2,1-3H3,(H,22,25)
AuxInfo	1/1/N:19,20,21,4,3,1,16,17,2,6,5,11,12,14,10,7,18,8,9,15,13,24,23,22,25,26/E:(7,8)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d6;s2;s5s8;s3d5;s4d9;s6d8;s7;;s10;;s16;s16s17;s11;s12;s14;d13;d14s22;s15s18;d15;s13s14;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;/rC:1.6947,-.3614,0;2.6475,-.0579,0;5.72,1.8453,0;5.5082,.8627,0;4.024,2.2109,0;1.1633,1.2903,0;.9515,.3077,0;2.8593,.9248,0;3.8122,1.2282,0;4.9768,2.5144,0;4.5532,.5492,0;2.1183,1.6038,0;;-1.6198,0,0;5.1875,3.492,0;3.7294,5.5194,0;4.5189,6.1331,0;4.657,5.1408,0;4.3425,-.4284,0;2.487,3.3146,0;-2.571,.3086,0;-.3118,-.9518,0;-1.3133,-.9518,0;4.4463,4.1632,0;6.1394,3.7983,0;-.8125,.5908,0;1.5893,-.8502,0;3.0177,-.394,0;6.1958,1.9992,0;5.8798,.5281,0;3.6538,2.547,0;.7917,1.6248,0;3.3588,5.855,0;3.4631,5.0962,0;4.9947,6.2868,0;4.2851,6.5751,0;5.1566,5.1223,0;4.8313,-.5337,0;3.8537,-.323,0;4.2372,-.9172,0;2.9758,3.2092,0;1.9982,3.4199,0;2.5924,3.8033,0;-2.4167,.7842,0;-2.7253,-.167,0;-3.0466,.4629,0;3.9703,4.0101,0;
Duplicates	DB07811
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07811.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07811.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07811.sdf