CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103982_p7 (4101)

Formula C₁₂H₁₆N₃O

MW 218.28

InChIKey AQDIORAYAFJBDK-CYVZJVIENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 1.7967

PSA 33.71

MR 71.2317

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.15326

PM7_Total_Energy_ev -2535.61468

PM7_Electronic_Energy_ev -16638.3804

PM7_Dipole_Debye 17.46942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.286

PM7_LUMO_Energy_ev -4.312

PM7_COSMO_Area_square_ang 251.47

PM7_COSMO_Volue_cubic_ang 266.11

PM7_Electron_Affinity_ev 4.312

PM7_Ionization_Energy_ev 11.286

PM7_Energy_Gap_ev 6.974

PM7_Global_Hardness_ev 3.487

PM7_Global_Softness_ev 0.28677946659019216

PM7_Chemical_Potential_ev -7.799

PM7_Electronigativity_ev 7.799

PM7_Back_Donation_Energy_ev -0.87175

PM7_Electrophilicity_ev 8.721594637223975

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

SMILES c1ccc2c(c1)nc(o2)N3CC[NH+](CC3)C

Canonical_SMILES C[NH+]1CCN(CC1)c1nc2c(o1)cccc2

InChI 1/C12H15N3O/c1-14-6-8-15(9-7-14)12-13-10-4-2-3-5-11(10)16-12/h2-5H,6-9H2,1H3/p+1/fC12H16N3O/h14H/q+1

InChI_3D 1S/C12H15N3O/c1-14-6-8-15(9-7-14)12-13-10-4-2-3-5-11(10)16-12/h2-5H,6-9H2,1H3/p+1

AuxInfo 1/1/N:12,1,2,3,4,10,11,8,9,5,6,7,13,15,14,16/E:(6,7)(8,9)/F:m/E:m/rA:32nCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;;s5d7;s7s8s9;s10s11s12;s6s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.7833,1.3698,0;4.7834,-.365,0;5.7884,1.3698,0;5.7885,-.365,0;7.0608,1.1468,0;2.6938,-.3125,0;4.2858,.5024,0;6.296,.5025,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;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;6.7386,1.5292,0;7.4432,1.4689,0;7.3829,.7644,0;6.6784,.1804,0;

Duplicates CHEMBL103982_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103982_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103982_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103982_p7.sdf

Formula	C₁₂H₁₆N₃O
MW	218.28
InChIKey	AQDIORAYAFJBDK-CYVZJVIENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	1.7967
PSA	33.71
MR	71.2317
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.15326
PM7_Total_Energy_ev	-2535.61468
PM7_Electronic_Energy_ev	-16638.3804
PM7_Dipole_Debye	17.46942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.286
PM7_LUMO_Energy_ev	-4.312
PM7_COSMO_Area_square_ang	251.47
PM7_COSMO_Volue_cubic_ang	266.11
PM7_Electron_Affinity_ev	4.312
PM7_Ionization_Energy_ev	11.286
PM7_Energy_Gap_ev	6.974
PM7_Global_Hardness_ev	3.487
PM7_Global_Softness_ev	0.28677946659019216
PM7_Chemical_Potential_ev	-7.799
PM7_Electronigativity_ev	7.799
PM7_Back_Donation_Energy_ev	-0.87175
PM7_Electrophilicity_ev	8.721594637223975
OPENEYE_Name	2-(4-methylpiperazin-4-ium-1-yl)-1,3-benzoxazole
SMILES	c1ccc2c(c1)nc(o2)N3CC[NH+](CC3)C
Canonical_SMILES	C[NH+]1CCN(CC1)c1nc2c(o1)cccc2
InChI	1/C12H15N3O/c1-14-6-8-15(9-7-14)12-13-10-4-2-3-5-11(10)16-12/h2-5H,6-9H2,1H3/p+1/fC12H16N3O/h14H/q+1
InChI_3D	1S/C12H15N3O/c1-14-6-8-15(9-7-14)12-13-10-4-2-3-5-11(10)16-12/h2-5H,6-9H2,1H3/p+1
AuxInfo	1/1/N:12,1,2,3,4,10,11,8,9,5,6,7,13,15,14,16/E:(6,7)(8,9)/F:m/E:m/rA:32nCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;;s5d7;s7s8s9;s10s11s12;s6s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.7833,1.3698,0;4.7834,-.365,0;5.7884,1.3698,0;5.7885,-.365,0;7.0608,1.1468,0;2.6938,-.3125,0;4.2858,.5024,0;6.296,.5025,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;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;6.7386,1.5292,0;7.4432,1.4689,0;7.3829,.7644,0;6.6784,.1804,0;
Duplicates	CHEMBL103982_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103982_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103982_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103982_p7.sdf