CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102408_p0 (2557)

Formula C₁₄H₁₉N₃O

MW 245.32

InChIKey YNVPGBDNJVBUSB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 2.1449

PSA 32.51

MR 80.042

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.66687

PM7_Total_Energy_ev -2828.80584

PM7_Electronic_Energy_ev -19550.8993

PM7_Dipole_Debye 2.95357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.245

PM7_LUMO_Energy_ev -0.025

PM7_COSMO_Area_square_ang 286.17

PM7_COSMO_Volue_cubic_ang 304.54

PM7_Electron_Affinity_ev 0.025

PM7_Ionization_Energy_ev 8.245

PM7_Energy_Gap_ev 8.22

PM7_Global_Hardness_ev 4.11

PM7_Global_Softness_ev 0.24330900243309003

PM7_Chemical_Potential_ev -4.135

PM7_Electronigativity_ev 4.135

PM7_Back_Donation_Energy_ev -1.0275

PM7_Electrophilicity_ev 2.0800760340632602

OPENEYE_Name 5-ethyl-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole

SMILES c1cc2c(cc1CC)nc(o2)N3CCN(CC3)C

Canonical_SMILES CCc1ccc2c(c1)nc(o2)N1CCN(CC1)C

InChI 1/C14H19N3O/c1-3-11-4-5-13-12(10-11)15-14(18-13)17-8-6-16(2)7-9-17/h4-5,10H,3,6-9H2,1-2H3

InChI_3D 1S/C14H19N3O/c1-3-11-4-5-13-12(10-11)15-14(18-13)17-8-6-16(2)7-9-17/h4-5,10H,3,6-9H2,1-2H3

AuxInfo 1/0/N:12,13,14,1,2,10,11,8,9,3,4,5,6,7,15,17,16,18/E:(6,7)(8,9)/rA:37nCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;s8;s9;;;s4s12;s5d7;s7s8s9;s10s11s13;s6s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.7833,1.3698,0;4.7835,-.365,0;5.7884,1.3698,0;5.7885,-.365,0;-1.7306,-1.0025,0;7.296,.5025,0;-.8653,-.5013,0;2.6938,-.3125,0;4.2858,.5024,0;6.296,.5025,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;4.3132,1.5399,0;4.8697,1.8623,0;4.8698,-.8575,0;4.3133,-.5352,0;5.7006,1.8621,0;6.2576,1.5427,0;6.2577,-.5377,0;5.7008,-.8572,0;-1.9812,-.5699,0;-2.1633,-1.2531,0;-1.48,-1.4352,0;7.296,1.0025,0;7.296,.0025,0;7.796,.5026,0;-1.1159,-.0686,0;-.6147,-.9339,0;

Duplicates CHEMBL102408_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102408_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102408_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102408_p0.sdf

Formula	C₁₄H₁₉N₃O
MW	245.32
InChIKey	YNVPGBDNJVBUSB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	2.1449
PSA	32.51
MR	80.042
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.66687
PM7_Total_Energy_ev	-2828.80584
PM7_Electronic_Energy_ev	-19550.8993
PM7_Dipole_Debye	2.95357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.245
PM7_LUMO_Energy_ev	-0.025
PM7_COSMO_Area_square_ang	286.17
PM7_COSMO_Volue_cubic_ang	304.54
PM7_Electron_Affinity_ev	0.025
PM7_Ionization_Energy_ev	8.245
PM7_Energy_Gap_ev	8.22
PM7_Global_Hardness_ev	4.11
PM7_Global_Softness_ev	0.24330900243309003
PM7_Chemical_Potential_ev	-4.135
PM7_Electronigativity_ev	4.135
PM7_Back_Donation_Energy_ev	-1.0275
PM7_Electrophilicity_ev	2.0800760340632602
OPENEYE_Name	5-ethyl-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole
SMILES	c1cc2c(cc1CC)nc(o2)N3CCN(CC3)C
Canonical_SMILES	CCc1ccc2c(c1)nc(o2)N1CCN(CC1)C
InChI	1/C14H19N3O/c1-3-11-4-5-13-12(10-11)15-14(18-13)17-8-6-16(2)7-9-17/h4-5,10H,3,6-9H2,1-2H3
InChI_3D	1S/C14H19N3O/c1-3-11-4-5-13-12(10-11)15-14(18-13)17-8-6-16(2)7-9-17/h4-5,10H,3,6-9H2,1-2H3
AuxInfo	1/0/N:12,13,14,1,2,10,11,8,9,3,4,5,6,7,15,17,16,18/E:(6,7)(8,9)/rA:37nCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;s8;s9;;;s4s12;s5d7;s7s8s9;s10s11s13;s6s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.7833,1.3698,0;4.7835,-.365,0;5.7884,1.3698,0;5.7885,-.365,0;-1.7306,-1.0025,0;7.296,.5025,0;-.8653,-.5013,0;2.6938,-.3125,0;4.2858,.5024,0;6.296,.5025,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;4.3132,1.5399,0;4.8697,1.8623,0;4.8698,-.8575,0;4.3133,-.5352,0;5.7006,1.8621,0;6.2576,1.5427,0;6.2577,-.5377,0;5.7008,-.8572,0;-1.9812,-.5699,0;-2.1633,-1.2531,0;-1.48,-1.4352,0;7.296,1.0025,0;7.296,.0025,0;7.796,.5026,0;-1.1159,-.0686,0;-.6147,-.9339,0;
Duplicates	CHEMBL102408_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102408_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102408_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102408_p0.sdf