CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45358 (13513)

Formula C₂₃H₂₃N₂O

MW 343.45

InChIKey NGSXFKKYKWBNPO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 2

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 4.91

logP 4.9666

PSA 28.74

MR 109.77

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 193.60774

PM7_Total_Energy_ev -3795.64674

PM7_Electronic_Energy_ev -31452.28722

PM7_Dipole_Debye 6.82384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.765

PM7_LUMO_Energy_ev -4.403

PM7_COSMO_Area_square_ang 377.17

PM7_COSMO_Volue_cubic_ang 430.47

PM7_Electron_Affinity_ev 4.403

PM7_Ionization_Energy_ev 10.765

PM7_Energy_Gap_ev 6.362

PM7_Global_Hardness_ev 3.181

PM7_Global_Softness_ev 0.31436655139893116

PM7_Chemical_Potential_ev -7.584

PM7_Electronigativity_ev 7.584

PM7_Back_Donation_Energy_ev -0.79525

PM7_Electrophilicity_ev 9.040719270669602

OPENEYE_Name [6-(dimethylamino)-9-phenyl-xanthen-3-ylidene]-dimethyl-ammonium

SMILES c1ccc(cc1)c2c3ccc(cc3oc-4cc(=[N+](C)C)ccc24)N(C)C

Canonical_SMILES CN(c1ccc2c(c1)oc1c(c2c2ccccc2)ccc(=[N](C)C)c1)C

InChI 1/C23H23N2O/c1-24(2)17-10-12-19-21(14-17)26-22-15-18(25(3)4)11-13-20(22)23(19)16-8-6-5-7-9-16/h5-15H,1-4H3/q+1

InChI_3D 1S/C23H23N2O/c1-24(2)17-10-12-19-21(14-17)26-22-15-18(25(3)4)11-13-20(22)23(19)16-8-6-5-7-9-16/h5-15H,1-4H3

AuxInfo 1/0/N:20,21,22,23,1,2,3,4,5,7,14,6,13,8,15,9,11,19,10,17,12,18,16,24,25,26/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(24,25)/CRV:25+1/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;;d13;;s9s10;s13d16;d15s17;s14s15;;;;;s11s20s21;d19s22s23;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:2.5912,4.2671,0;3.46,3.7719,0;1.725,3.7673,0;3.4627,2.7667,0;1.7277,2.7621,0;.8679,.5079,0;;.8679,-1.5033,0;2.5965,2.2567,0;1.7358,0,0;0,-1.0057,0;1.7371,-1.0057,0;4.3415,.5094,0;5.2154,.0028,0;4.3422,-1.5068,0;2.6012,.5067,0;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;2.5898,4.7671,0;3.892,4.0237,0;1.2917,4.0167,0;3.8971,2.5191,0;1.2946,2.5122,0;.8679,1.0079,0;-.4337,.2487,0;.8677,-2.0033,0;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 ChEBI45358;ChEBI72443_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045250-0000045499/ChEBI45358.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045250-0000045499/ChEBI45358.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045250-0000045499/ChEBI45358.sdf

Formula	C₂₃H₂₃N₂O
MW	343.45
InChIKey	NGSXFKKYKWBNPO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	2
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	4.91
logP	4.9666
PSA	28.74
MR	109.77
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	193.60774
PM7_Total_Energy_ev	-3795.64674
PM7_Electronic_Energy_ev	-31452.28722
PM7_Dipole_Debye	6.82384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.765
PM7_LUMO_Energy_ev	-4.403
PM7_COSMO_Area_square_ang	377.17
PM7_COSMO_Volue_cubic_ang	430.47
PM7_Electron_Affinity_ev	4.403
PM7_Ionization_Energy_ev	10.765
PM7_Energy_Gap_ev	6.362
PM7_Global_Hardness_ev	3.181
PM7_Global_Softness_ev	0.31436655139893116
PM7_Chemical_Potential_ev	-7.584
PM7_Electronigativity_ev	7.584
PM7_Back_Donation_Energy_ev	-0.79525
PM7_Electrophilicity_ev	9.040719270669602
OPENEYE_Name	[6-(dimethylamino)-9-phenyl-xanthen-3-ylidene]-dimethyl-ammonium
SMILES	c1ccc(cc1)c2c3ccc(cc3oc-4cc(=[N+](C)C)ccc24)N(C)C
Canonical_SMILES	CN(c1ccc2c(c1)oc1c(c2c2ccccc2)ccc(=[N](C)C)c1)C
InChI	1/C23H23N2O/c1-24(2)17-10-12-19-21(14-17)26-22-15-18(25(3)4)11-13-20(22)23(19)16-8-6-5-7-9-16/h5-15H,1-4H3/q+1
InChI_3D	1S/C23H23N2O/c1-24(2)17-10-12-19-21(14-17)26-22-15-18(25(3)4)11-13-20(22)23(19)16-8-6-5-7-9-16/h5-15H,1-4H3
AuxInfo	1/0/N:20,21,22,23,1,2,3,4,5,7,14,6,13,8,15,9,11,19,10,17,12,18,16,24,25,26/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(24,25)/CRV:25+1/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;;d13;;s9s10;s13d16;d15s17;s14s15;;;;;s11s20s21;d19s22s23;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:2.5912,4.2671,0;3.46,3.7719,0;1.725,3.7673,0;3.4627,2.7667,0;1.7277,2.7621,0;.8679,.5079,0;;.8679,-1.5033,0;2.5965,2.2567,0;1.7358,0,0;0,-1.0057,0;1.7371,-1.0057,0;4.3415,.5094,0;5.2154,.0028,0;4.3422,-1.5068,0;2.6012,.5067,0;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;2.5898,4.7671,0;3.892,4.0237,0;1.2917,4.0167,0;3.8971,2.5191,0;1.2946,2.5122,0;.8679,1.0079,0;-.4337,.2487,0;.8677,-2.0033,0;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	ChEBI45358;ChEBI72443_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045250-0000045499/ChEBI45358.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045250-0000045499/ChEBI45358.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045250-0000045499/ChEBI45358.sdf