CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2678 (759)

Formula C₁₆H₁₈N₂O

MW 254.33

InChIKey MKBVGNJXUNEBAL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 3.9084

PSA 69.11

MR 79.2078

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.645

PM7_Total_Energy_ev -2875.72681

PM7_Electronic_Energy_ev -20582.20411

PM7_Dipole_Debye 2.86017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.104

PM7_LUMO_Energy_ev 0.264

PM7_COSMO_Area_square_ang 285.72

PM7_COSMO_Volue_cubic_ang 323.65

PM7_Electron_Affinity_ev -0.264

PM7_Ionization_Energy_ev 8.104

PM7_Energy_Gap_ev 8.368

PM7_Global_Hardness_ev 4.184

PM7_Global_Softness_ev 0.2390057361376673

PM7_Chemical_Potential_ev -3.92

PM7_Electronigativity_ev 3.92

PM7_Back_Donation_Energy_ev -1.046

PM7_Electrophilicity_ev 1.8363288718929254

OPENEYE_Name 3,3-bis(4-aminophenyl)butan-2-one

SMILES c1cc(ccc1C(c2ccc(cc2)N)(C(=O)C)C)N

Canonical_SMILES CC(=O)C(c1ccc(cc1)N)(c1ccc(cc1)N)C

InChI 1/C16H18N2O/c1-11(19)16(2,12-3-7-14(17)8-4-12)13-5-9-15(18)10-6-13/h3-10H,17-18H2,1-2H3

InChI_3D 1S/C16H18N2O/c1-11(19)16(2,12-3-7-14(17)8-4-12)13-5-9-15(18)10-6-13/h3-10H,17-18H2,1-2H3

AuxInfo 1/0/N:14,15,1,2,3,4,5,6,7,8,13,9,10,11,12,16,17,18,19/E:(3,4,5,6)(7,8,9,10)(12,13)(14,15)(17,18)/rA:37nCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s13;;s9s10s13s15;s11;s12;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s17;s17;s18;s18;/rC:-.8675,.4975,0;.8675,.4975,0;2.2475,-.1325,0;2.2475,-1.8675,0;-.8675,1.5027,0;.8675,1.5027,0;3.2527,-.1325,0;3.2527,-1.8675,0;;1.75,-1,0;0,2.0104,0;3.7604,-1,0;0,-2,0;-.866,-2.5,0;-1,-1,0;0,-1,0;0,3.0104,0;5.5104,-1,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.9969,.3001,0;1.9969,-2.3001,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.5014,.3012,0;3.5014,-2.3012,0;-.616,-2.933,0;-1.116,-2.067,0;-1.299,-2.75,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;-.433,3.2604,0;.433,3.2604,0;5.7604,-.567,0;5.7604,-1.433,0;

Duplicates ChEBI2678

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2678.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2678.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2678.sdf

Formula	C₁₆H₁₈N₂O
MW	254.33
InChIKey	MKBVGNJXUNEBAL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	3.9084
PSA	69.11
MR	79.2078
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.645
PM7_Total_Energy_ev	-2875.72681
PM7_Electronic_Energy_ev	-20582.20411
PM7_Dipole_Debye	2.86017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.104
PM7_LUMO_Energy_ev	0.264
PM7_COSMO_Area_square_ang	285.72
PM7_COSMO_Volue_cubic_ang	323.65
PM7_Electron_Affinity_ev	-0.264
PM7_Ionization_Energy_ev	8.104
PM7_Energy_Gap_ev	8.368
PM7_Global_Hardness_ev	4.184
PM7_Global_Softness_ev	0.2390057361376673
PM7_Chemical_Potential_ev	-3.92
PM7_Electronigativity_ev	3.92
PM7_Back_Donation_Energy_ev	-1.046
PM7_Electrophilicity_ev	1.8363288718929254
OPENEYE_Name	3,3-bis(4-aminophenyl)butan-2-one
SMILES	c1cc(ccc1C(c2ccc(cc2)N)(C(=O)C)C)N
Canonical_SMILES	CC(=O)C(c1ccc(cc1)N)(c1ccc(cc1)N)C
InChI	1/C16H18N2O/c1-11(19)16(2,12-3-7-14(17)8-4-12)13-5-9-15(18)10-6-13/h3-10H,17-18H2,1-2H3
InChI_3D	1S/C16H18N2O/c1-11(19)16(2,12-3-7-14(17)8-4-12)13-5-9-15(18)10-6-13/h3-10H,17-18H2,1-2H3
AuxInfo	1/0/N:14,15,1,2,3,4,5,6,7,8,13,9,10,11,12,16,17,18,19/E:(3,4,5,6)(7,8,9,10)(12,13)(14,15)(17,18)/rA:37nCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s13;;s9s10s13s15;s11;s12;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s17;s17;s18;s18;/rC:-.8675,.4975,0;.8675,.4975,0;2.2475,-.1325,0;2.2475,-1.8675,0;-.8675,1.5027,0;.8675,1.5027,0;3.2527,-.1325,0;3.2527,-1.8675,0;;1.75,-1,0;0,2.0104,0;3.7604,-1,0;0,-2,0;-.866,-2.5,0;-1,-1,0;0,-1,0;0,3.0104,0;5.5104,-1,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.9969,.3001,0;1.9969,-2.3001,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.5014,.3012,0;3.5014,-2.3012,0;-.616,-2.933,0;-1.116,-2.067,0;-1.299,-2.75,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;-.433,3.2604,0;.433,3.2604,0;5.7604,-.567,0;5.7604,-1.433,0;
Duplicates	ChEBI2678
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2678.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2678.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2678.sdf