CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102408_p7 (2558)

Formula C₁₄H₂₀N₃O

MW 246.33

InChIKey YNVPGBDNJVBUSB-USOWPQRPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 2

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 2.13

logP 2.3591

PSA 33.71

MR 81.0047

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.85245

PM7_Total_Energy_ev -2835.70188

PM7_Electronic_Energy_ev -19896.75969

PM7_Dipole_Debye 20.18334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.16

PM7_LUMO_Energy_ev -4.271

PM7_COSMO_Area_square_ang 288.57

PM7_COSMO_Volue_cubic_ang 309.13

PM7_Electron_Affinity_ev 4.271

PM7_Ionization_Energy_ev 11.16

PM7_Energy_Gap_ev 6.889

PM7_Global_Hardness_ev 3.4445

PM7_Global_Softness_ev 0.2903178980984178

PM7_Chemical_Potential_ev -7.7155

PM7_Electronigativity_ev 7.7155

PM7_Back_Donation_Energy_ev -0.861125

PM7_Electrophilicity_ev 8.64115840470315

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

SMILES c1cc2c(cc1CC)nc(o2)N3CC[NH+](CC3)C

Canonical_SMILES CCc1ccc2c(c1)nc(o2)N1CC[NH+](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/p+1/fC14H20N3O/h16H/q+1

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/p+1

AuxInfo 1/1/N:12,13,14,1,2,10,11,8,9,3,4,5,6,7,15,17,16,18/E:(6,7)(8,9)/F:m/E:m/rA:38nCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHH/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;s17;/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;7.6343,1.63,0;-.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;7.3122,2.0124,0;7.9565,1.2476,0;8.0167,1.9522,0;-1.1159,-.0686,0;-.6147,-.9339,0;6.6784,.1804,0;

Duplicates CHEMBL102408_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102408_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102408_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102408_p7.sdf

Formula	C₁₄H₂₀N₃O
MW	246.33
InChIKey	YNVPGBDNJVBUSB-USOWPQRPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	2
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	2.13
logP	2.3591
PSA	33.71
MR	81.0047
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.85245
PM7_Total_Energy_ev	-2835.70188
PM7_Electronic_Energy_ev	-19896.75969
PM7_Dipole_Debye	20.18334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.16
PM7_LUMO_Energy_ev	-4.271
PM7_COSMO_Area_square_ang	288.57
PM7_COSMO_Volue_cubic_ang	309.13
PM7_Electron_Affinity_ev	4.271
PM7_Ionization_Energy_ev	11.16
PM7_Energy_Gap_ev	6.889
PM7_Global_Hardness_ev	3.4445
PM7_Global_Softness_ev	0.2903178980984178
PM7_Chemical_Potential_ev	-7.7155
PM7_Electronigativity_ev	7.7155
PM7_Back_Donation_Energy_ev	-0.861125
PM7_Electrophilicity_ev	8.64115840470315
OPENEYE_Name	5-ethyl-2-(4-methylpiperazin-4-ium-1-yl)-1,3-benzoxazole
SMILES	c1cc2c(cc1CC)nc(o2)N3CC[NH+](CC3)C
Canonical_SMILES	CCc1ccc2c(c1)nc(o2)N1CC[NH+](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/p+1/fC14H20N3O/h16H/q+1
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/p+1
AuxInfo	1/1/N:12,13,14,1,2,10,11,8,9,3,4,5,6,7,15,17,16,18/E:(6,7)(8,9)/F:m/E:m/rA:38nCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHH/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;s17;/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;7.6343,1.63,0;-.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;7.3122,2.0124,0;7.9565,1.2476,0;8.0167,1.9522,0;-1.1159,-.0686,0;-.6147,-.9339,0;6.6784,.1804,0;
Duplicates	CHEMBL102408_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102408_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102408_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102408_p7.sdf