CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31172_m1_p0 (9168)

Formula C₁₅H₁₅N₃O

MW 253.3

InChIKey CIKWKGFPFXJVGW-HVXXBKQBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 4.1135

PSA 74.16

MR 79.3568

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.24468

PM7_Total_Energy_ev -2898.04947

PM7_Electronic_Energy_ev -19531.52297

PM7_Dipole_Debye 3.1401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.557

PM7_LUMO_Energy_ev -1.039

PM7_COSMO_Area_square_ang 280.97

PM7_COSMO_Volue_cubic_ang 298.33

PM7_Electron_Affinity_ev 1.039

PM7_Ionization_Energy_ev 7.557

PM7_Energy_Gap_ev 6.518

PM7_Global_Hardness_ev 3.259

PM7_Global_Softness_ev 0.3068425897514575

PM7_Chemical_Potential_ev -4.298

PM7_Electronigativity_ev 4.298

PM7_Back_Donation_Energy_ev -0.81475

PM7_Electrophilicity_ev 2.8341215096655414

OPENEYE_Name 7-ethoxyacridine-3,9-diamine

SMILES c1cc(cc2c1c(c3cc(ccc3n2)OCC)N)N

Canonical_SMILES CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N

InChI 1/C15H15N3O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13/h3-8H,2,16H2,1H3,(H2,17,18)/f/h17H2

InChI_3D 1S/C15H15N3O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13/h3-8H,2,16H2,1H3,(H2,17,18)

AuxInfo 1/1/N:14,15,3,4,1,2,6,5,11,13,7,8,9,10,12,17,18,16,19/F:m/rA:34nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s5;s2s8;s6d7;s3d6;s7d8;s4d5;;s14;d9s10;s11;s12;s13s15;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s17;s17;s18;s18;/rC:.8679,.5079,0;4.3422,-1.5068,0;;5.2158,-1.0053,0;4.3415,.5094,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;1.7371,-1.0057,0;0,-1.0057,0;2.6012,.5067,0;5.2154,.0028,0;7.8131,-.499,0;6.9475,.0016,0;2.6038,-1.5046,0;-.8653,-1.507,0;2.5965,2.2567,0;6.0818,.5022,0;.8679,1.0079,0;4.3417,-2.0068,0;-.4337,.2487,0;5.6486,-1.2558,0;4.3406,1.0094,0;.8677,-2.0033,0;8.0634,-.0661,0;7.5628,-.9318,0;8.246,-.7493,0;7.1977,.4345,0;6.6972,-.4312,0;-.8645,-2.007,0;-1.2987,-1.2577,0;2.1628,2.5055,0;3.0289,2.5078,0;

Duplicates ChEBI31172_m1_p0;ChEBI135032_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31172_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31172_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31172_m1_p0.sdf

Formula	C₁₅H₁₅N₃O
MW	253.3
InChIKey	CIKWKGFPFXJVGW-HVXXBKQBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	4.1135
PSA	74.16
MR	79.3568
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.24468
PM7_Total_Energy_ev	-2898.04947
PM7_Electronic_Energy_ev	-19531.52297
PM7_Dipole_Debye	3.1401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.557
PM7_LUMO_Energy_ev	-1.039
PM7_COSMO_Area_square_ang	280.97
PM7_COSMO_Volue_cubic_ang	298.33
PM7_Electron_Affinity_ev	1.039
PM7_Ionization_Energy_ev	7.557
PM7_Energy_Gap_ev	6.518
PM7_Global_Hardness_ev	3.259
PM7_Global_Softness_ev	0.3068425897514575
PM7_Chemical_Potential_ev	-4.298
PM7_Electronigativity_ev	4.298
PM7_Back_Donation_Energy_ev	-0.81475
PM7_Electrophilicity_ev	2.8341215096655414
OPENEYE_Name	7-ethoxyacridine-3,9-diamine
SMILES	c1cc(cc2c1c(c3cc(ccc3n2)OCC)N)N
Canonical_SMILES	CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N
InChI	1/C15H15N3O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13/h3-8H,2,16H2,1H3,(H2,17,18)/f/h17H2
InChI_3D	1S/C15H15N3O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13/h3-8H,2,16H2,1H3,(H2,17,18)
AuxInfo	1/1/N:14,15,3,4,1,2,6,5,11,13,7,8,9,10,12,17,18,16,19/F:m/rA:34nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s5;s2s8;s6d7;s3d6;s7d8;s4d5;;s14;d9s10;s11;s12;s13s15;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s17;s17;s18;s18;/rC:.8679,.5079,0;4.3422,-1.5068,0;;5.2158,-1.0053,0;4.3415,.5094,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;1.7371,-1.0057,0;0,-1.0057,0;2.6012,.5067,0;5.2154,.0028,0;7.8131,-.499,0;6.9475,.0016,0;2.6038,-1.5046,0;-.8653,-1.507,0;2.5965,2.2567,0;6.0818,.5022,0;.8679,1.0079,0;4.3417,-2.0068,0;-.4337,.2487,0;5.6486,-1.2558,0;4.3406,1.0094,0;.8677,-2.0033,0;8.0634,-.0661,0;7.5628,-.9318,0;8.246,-.7493,0;7.1977,.4345,0;6.6972,-.4312,0;-.8645,-2.007,0;-1.2987,-1.2577,0;2.1628,2.5055,0;3.0289,2.5078,0;
Duplicates	ChEBI31172_m1_p0;ChEBI135032_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31172_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31172_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31172_m1_p0.sdf