CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192393_m1 (106016)

Formula C₁₅H₂₁N₂O

MW 245.34

InChIKey FXWABYHVQXKERR-OBBFBYKENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 1.8088

PSA 30.47

MR 75.0937

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.72328

PM7_Total_Energy_ev -2785.43992

PM7_Electronic_Energy_ev -18997.30368

PM7_Dipole_Debye 15.6768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.717

PM7_LUMO_Energy_ev -3.775

PM7_COSMO_Area_square_ang 303.2

PM7_COSMO_Volue_cubic_ang 326.71

PM7_Electron_Affinity_ev 3.775

PM7_Ionization_Energy_ev 11.717

PM7_Energy_Gap_ev 7.942

PM7_Global_Hardness_ev 3.971

PM7_Global_Softness_ev 0.2518257365902795

PM7_Chemical_Potential_ev -7.746

PM7_Electronigativity_ev 7.746

PM7_Back_Donation_Energy_ev -0.99275

PM7_Electrophilicity_ev 7.5548370687484265

OPENEYE_Name diethyl-[2-(5-phenylisoxazol-3-yl)ethyl]ammonium

SMILES c1ccc(cc1)c2cc(no2)CC[NH+](CC)CC

Canonical_SMILES CC[NH+](CCc1noc(c1)c1ccccc1)CC

InChI 1/C15H20N2O/c1-3-17(4-2)11-10-14-12-15(18-16-14)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3/p+1/fC15H21N2O/h17H/q+1

InChI_3D 1S/C15H20N2O/c1-3-17(4-2)11-10-14-12-15(18-16-14)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3/p+1

AuxInfo 1/1/N:10,11,13,14,1,2,3,4,5,12,15,6,7,9,8,16,17,18/E:(1,2)(3,4)(6,7)(8,9)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;s6;;;s9;s10;s11;s12;d9;s13s14s15;s8s16;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;-1.2577,1.2604,0;-.3065,.9518,0;1.0015,0,0;4.3814,-1.2556,0;3.9355,-4.0486,0;1.5883,-.8097,0;3.5717,-1.8424,0;3.3487,-3.2389,0;2.1751,-1.6195,0;1.3133,.9518,0;2.7619,-2.4292,0;.5008,1.5426,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.2944,-.4041,0;4.088,-.8507,0;4.6748,-1.6604,0;4.7862,-.9622,0;3.5307,-4.342,0;4.3404,-3.7552,0;4.2289,-4.4535,0;1.1834,-1.1031,0;1.9932,-.5163,0;3.8651,-2.2472,0;3.2782,-1.4375,0;2.9439,-3.5323,0;3.7536,-2.9455,0;1.7703,-1.9129,0;2.58,-1.326,0;2.3571,-2.7226,0;

Duplicates ChEBI192393_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192393_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192393_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192393_m1.sdf

Formula	C₁₅H₂₁N₂O
MW	245.34
InChIKey	FXWABYHVQXKERR-OBBFBYKENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	1.8088
PSA	30.47
MR	75.0937
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.72328
PM7_Total_Energy_ev	-2785.43992
PM7_Electronic_Energy_ev	-18997.30368
PM7_Dipole_Debye	15.6768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.717
PM7_LUMO_Energy_ev	-3.775
PM7_COSMO_Area_square_ang	303.2
PM7_COSMO_Volue_cubic_ang	326.71
PM7_Electron_Affinity_ev	3.775
PM7_Ionization_Energy_ev	11.717
PM7_Energy_Gap_ev	7.942
PM7_Global_Hardness_ev	3.971
PM7_Global_Softness_ev	0.2518257365902795
PM7_Chemical_Potential_ev	-7.746
PM7_Electronigativity_ev	7.746
PM7_Back_Donation_Energy_ev	-0.99275
PM7_Electrophilicity_ev	7.5548370687484265
OPENEYE_Name	diethyl-[2-(5-phenylisoxazol-3-yl)ethyl]ammonium
SMILES	c1ccc(cc1)c2cc(no2)CC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CCc1noc(c1)c1ccccc1)CC
InChI	1/C15H20N2O/c1-3-17(4-2)11-10-14-12-15(18-16-14)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3/p+1/fC15H21N2O/h17H/q+1
InChI_3D	1S/C15H20N2O/c1-3-17(4-2)11-10-14-12-15(18-16-14)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3/p+1
AuxInfo	1/1/N:10,11,13,14,1,2,3,4,5,12,15,6,7,9,8,16,17,18/E:(1,2)(3,4)(6,7)(8,9)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;s6;;;s9;s10;s11;s12;d9;s13s14s15;s8s16;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;-1.2577,1.2604,0;-.3065,.9518,0;1.0015,0,0;4.3814,-1.2556,0;3.9355,-4.0486,0;1.5883,-.8097,0;3.5717,-1.8424,0;3.3487,-3.2389,0;2.1751,-1.6195,0;1.3133,.9518,0;2.7619,-2.4292,0;.5008,1.5426,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.2944,-.4041,0;4.088,-.8507,0;4.6748,-1.6604,0;4.7862,-.9622,0;3.5307,-4.342,0;4.3404,-3.7552,0;4.2289,-4.4535,0;1.1834,-1.1031,0;1.9932,-.5163,0;3.8651,-2.2472,0;3.2782,-1.4375,0;2.9439,-3.5323,0;3.7536,-2.9455,0;1.7703,-1.9129,0;2.58,-1.326,0;2.3571,-2.7226,0;
Duplicates	ChEBI192393_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192393_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192393_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192393_m1.sdf