CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8682_m1 (3897)

Formula C₁₇H₁₉N₂O

MW 267.35

InChIKey MTENKDNBVMPHAS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 3.2996

PSA 28.74

MR 84.334

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.70089

PM7_Total_Energy_ev -3004.78639

PM7_Electronic_Energy_ev -21486.48113

PM7_Dipole_Debye 5.58906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.901

PM7_LUMO_Energy_ev -4.605

PM7_COSMO_Area_square_ang 307.67

PM7_COSMO_Volue_cubic_ang 333.62

PM7_Electron_Affinity_ev 4.605

PM7_Ionization_Energy_ev 10.901

PM7_Energy_Gap_ev 6.296

PM7_Global_Hardness_ev 3.148

PM7_Global_Softness_ev 0.3176620076238882

PM7_Chemical_Potential_ev -7.753

PM7_Electronigativity_ev 7.753

PM7_Back_Donation_Energy_ev -0.787

PM7_Electrophilicity_ev 9.547174237611182

OPENEYE_Name [6-(dimethylamino)xanthen-3-ylidene]-dimethyl-ammonium

SMILES c1cc(cc2c1cc-3ccc(=[N+](C)C)cc3o2)N(C)C

Canonical_SMILES CN(c1ccc2c(c1)oc1c(c2)ccc(=[N](C)C)c1)C

InChI 1/C17H19N2O/c1-18(2)14-7-5-12-9-13-6-8-15(19(3)4)11-17(13)20-16(12)10-14/h5-11H,1-4H3/q+1

InChI_3D 1S/C17H19N2O/c1-18(2)14-7-5-12-9-13-6-8-15(19(3)4)11-17(13)20-16(12)10-14/h5-11H,1-4H3

AuxInfo 1/0/N:14,15,16,17,1,8,2,9,7,3,10,4,11,5,13,6,12,18,19,20/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:19+1/rA:39nCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;d8;;d7s8;d10s11;s9s10;;;;;s5s14s15;d13s16s17;s6s12;s1;s2;s3;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:.8679,.5079,0;;.8679,-1.5033,0;1.7358,0,0;0,-1.0057,0;1.7371,-1.0057,0;2.6012,.5067,0;4.3415,.5094,0;5.2154,.0028,0;4.3422,-1.5068,0;3.4735,.0022,0;3.4738,-1.0059,0;5.2158,-1.0053,0;-.8638,-2.507,0;-1.732,-1.0083,0;6.0803,-2.5062,0;6.9478,-1.0071,0;-.8653,-1.507,0;6.0813,-1.5062,0;2.6038,-1.5046,0;.8679,1.0079,0;-.4337,.2487,0;.8677,-2.0033,0;2.5999,1.0067,0;4.3406,1.0094,0;5.6486,.2525,0;4.3417,-2.0068,0;-.3638,-2.5062,0;-1.3638,-2.5078,0;-.863,-3.007,0;-1.4827,-.5749,0;-1.9814,-1.4417,0;-2.1654,-.759,0;5.5803,-2.5057,0;6.5803,-2.5067,0;6.0798,-3.0062,0;7.1974,-1.4404,0;6.6983,-.5738,0;7.3811,-.7575,0;

Duplicates ChEBI8682_m1;ChEBI90416

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8682_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8682_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8682_m1.sdf

Formula	C₁₇H₁₉N₂O
MW	267.35
InChIKey	MTENKDNBVMPHAS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	3.2996
PSA	28.74
MR	84.334
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.70089
PM7_Total_Energy_ev	-3004.78639
PM7_Electronic_Energy_ev	-21486.48113
PM7_Dipole_Debye	5.58906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.901
PM7_LUMO_Energy_ev	-4.605
PM7_COSMO_Area_square_ang	307.67
PM7_COSMO_Volue_cubic_ang	333.62
PM7_Electron_Affinity_ev	4.605
PM7_Ionization_Energy_ev	10.901
PM7_Energy_Gap_ev	6.296
PM7_Global_Hardness_ev	3.148
PM7_Global_Softness_ev	0.3176620076238882
PM7_Chemical_Potential_ev	-7.753
PM7_Electronigativity_ev	7.753
PM7_Back_Donation_Energy_ev	-0.787
PM7_Electrophilicity_ev	9.547174237611182
OPENEYE_Name	[6-(dimethylamino)xanthen-3-ylidene]-dimethyl-ammonium
SMILES	c1cc(cc2c1cc-3ccc(=[N+](C)C)cc3o2)N(C)C
Canonical_SMILES	CN(c1ccc2c(c1)oc1c(c2)ccc(=[N](C)C)c1)C
InChI	1/C17H19N2O/c1-18(2)14-7-5-12-9-13-6-8-15(19(3)4)11-17(13)20-16(12)10-14/h5-11H,1-4H3/q+1
InChI_3D	1S/C17H19N2O/c1-18(2)14-7-5-12-9-13-6-8-15(19(3)4)11-17(13)20-16(12)10-14/h5-11H,1-4H3
AuxInfo	1/0/N:14,15,16,17,1,8,2,9,7,3,10,4,11,5,13,6,12,18,19,20/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:19+1/rA:39nCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;d8;;d7s8;d10s11;s9s10;;;;;s5s14s15;d13s16s17;s6s12;s1;s2;s3;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:.8679,.5079,0;;.8679,-1.5033,0;1.7358,0,0;0,-1.0057,0;1.7371,-1.0057,0;2.6012,.5067,0;4.3415,.5094,0;5.2154,.0028,0;4.3422,-1.5068,0;3.4735,.0022,0;3.4738,-1.0059,0;5.2158,-1.0053,0;-.8638,-2.507,0;-1.732,-1.0083,0;6.0803,-2.5062,0;6.9478,-1.0071,0;-.8653,-1.507,0;6.0813,-1.5062,0;2.6038,-1.5046,0;.8679,1.0079,0;-.4337,.2487,0;.8677,-2.0033,0;2.5999,1.0067,0;4.3406,1.0094,0;5.6486,.2525,0;4.3417,-2.0068,0;-.3638,-2.5062,0;-1.3638,-2.5078,0;-.863,-3.007,0;-1.4827,-.5749,0;-1.9814,-1.4417,0;-2.1654,-.759,0;5.5803,-2.5057,0;6.5803,-2.5067,0;6.0798,-3.0062,0;7.1974,-1.4404,0;6.6983,-.5738,0;7.3811,-.7575,0;
Duplicates	ChEBI8682_m1;ChEBI90416
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8682_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8682_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8682_m1.sdf