CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190126_m2 (2532300)

Formula C₂₂H₂₇F₂N₂O

MW 373.47

InChIKey GGAADUWVUJIISA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

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 1

XLogP3 0

XLogP 5.21

logP 5.4466

PSA 28.74

MR 108.444

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.40422

PM7_Total_Energy_ev -4658.74533

PM7_Electronic_Energy_ev -37294.93788

PM7_Dipole_Debye 6.49003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.918

PM7_LUMO_Energy_ev -4.647

PM7_COSMO_Area_square_ang 392.05

PM7_COSMO_Volue_cubic_ang 451.92

PM7_Electron_Affinity_ev 4.647

PM7_Ionization_Energy_ev 10.918

PM7_Energy_Gap_ev 6.271

PM7_Global_Hardness_ev 3.1355

PM7_Global_Softness_ev 0.3189284005740711

PM7_Chemical_Potential_ev -7.7825

PM7_Electronigativity_ev 7.7825

PM7_Back_Donation_Energy_ev -0.783875

PM7_Electrophilicity_ev 9.658317054696221

OPENEYE_Name [6-(diethylamino)-2,7-difluoro-9-methyl-xanthen-3-ylidene]-diethyl-ammonium

SMILES c1c2c(cc(c1F)N(CC)CC)oc-3cc(=[N+](CC)CC)c(cc3c2C)F

Canonical_SMILES CCN(c1cc2oc3cc(=[N](CC)CC)c(cc3c(c2cc1F)C)F)CC

InChI 1/C22H27F2N2O/c1-6-25(7-2)19-12-21-15(10-17(19)23)14(5)16-11-18(24)20(13-22(16)27-21)26(8-3)9-4/h10-13H,6-9H2,1-5H3/q+1

InChI_3D 1S/C22H27F2N2O/c1-6-25(7-2)19-12-21-15(10-17(19)23)14(5)16-11-18(24)20(13-22(16)27-21)26(8-3)9-4/h10-13H,6-9H2,1-5H3

AuxInfo 1/0/N:15,16,17,18,14,19,20,21,22,1,7,2,8,9,3,10,6,12,4,13,5,11,26,27,23,24,25/E:(1,2,3,4)(6,7,8,9)(10,11)(12,13)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:26+1/rA:54nCCCCCCCCCCCCCCCCCCCCCCNN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;;s3;s7d9;d8s10;d7;s8s12;s9;;;;;s15;s16;s17;s18;s4s19s20;d13s21s22;s5s11;s6;s12;s1;s2;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:.8679,.5079,0;.8679,-1.5033,0;1.7358,0,0;0,-1.0057,0;1.7371,-1.0057,0;;4.3415,.5094,0;4.3422,-1.5068,0;2.6012,.5067,0;3.4735,.0022,0;3.4738,-1.0059,0;5.2154,.0028,0;5.2158,-1.0053,0;2.5985,1.5067,0;-.8623,-3.507,0;-2.5988,-.5096,0;7.447,-1.8736,0;6.0792,-3.5062,0;-.8638,-2.507,0;-1.732,-1.0083,0;6.9479,-1.0071,0;6.0803,-2.5062,0;-.8653,-1.507,0;6.0813,-1.5062,0;2.6038,-1.5046,0;-.8675,.4975,0;6.0818,.5022,0;.8679,1.0079,0;.8677,-2.0033,0;4.3406,1.0094,0;4.3417,-2.0068,0;2.0985,1.5054,0;3.0985,1.508,0;2.5972,2.0067,0;-1.3623,-3.5078,0;-.3623,-3.5062,0;-.8615,-4.007,0;-2.8482,-.943,0;-2.3495,-.0762,0;-3.0322,-.2603,0;7.8802,-1.6241,0;7.0137,-2.1232,0;7.6965,-2.3069,0;6.5792,-3.5067,0;5.5792,-3.5057,0;6.0787,-4.0062,0;-1.3638,-2.5078,0;-.3638,-2.5062,0;-1.4827,-.5749,0;-1.9814,-1.4417,0;6.6983,-.5738,0;7.3811,-.7575,0;5.5803,-2.5057,0;6.5803,-2.5067,0;

Duplicates CHEMBL5190126_m2;CHEMBL5221816

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190126_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190126_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190126_m2.sdf

Formula	C₂₂H₂₇F₂N₂O
MW	373.47
InChIKey	GGAADUWVUJIISA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
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	1
XLogP3	0
XLogP	5.21
logP	5.4466
PSA	28.74
MR	108.444
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.40422
PM7_Total_Energy_ev	-4658.74533
PM7_Electronic_Energy_ev	-37294.93788
PM7_Dipole_Debye	6.49003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.918
PM7_LUMO_Energy_ev	-4.647
PM7_COSMO_Area_square_ang	392.05
PM7_COSMO_Volue_cubic_ang	451.92
PM7_Electron_Affinity_ev	4.647
PM7_Ionization_Energy_ev	10.918
PM7_Energy_Gap_ev	6.271
PM7_Global_Hardness_ev	3.1355
PM7_Global_Softness_ev	0.3189284005740711
PM7_Chemical_Potential_ev	-7.7825
PM7_Electronigativity_ev	7.7825
PM7_Back_Donation_Energy_ev	-0.783875
PM7_Electrophilicity_ev	9.658317054696221
OPENEYE_Name	[6-(diethylamino)-2,7-difluoro-9-methyl-xanthen-3-ylidene]-diethyl-ammonium
SMILES	c1c2c(cc(c1F)N(CC)CC)oc-3cc(=[N+](CC)CC)c(cc3c2C)F
Canonical_SMILES	CCN(c1cc2oc3cc(=[N](CC)CC)c(cc3c(c2cc1F)C)F)CC
InChI	1/C22H27F2N2O/c1-6-25(7-2)19-12-21-15(10-17(19)23)14(5)16-11-18(24)20(13-22(16)27-21)26(8-3)9-4/h10-13H,6-9H2,1-5H3/q+1
InChI_3D	1S/C22H27F2N2O/c1-6-25(7-2)19-12-21-15(10-17(19)23)14(5)16-11-18(24)20(13-22(16)27-21)26(8-3)9-4/h10-13H,6-9H2,1-5H3
AuxInfo	1/0/N:15,16,17,18,14,19,20,21,22,1,7,2,8,9,3,10,6,12,4,13,5,11,26,27,23,24,25/E:(1,2,3,4)(6,7,8,9)(10,11)(12,13)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:26+1/rA:54nCCCCCCCCCCCCCCCCCCCCCCNN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;;s3;s7d9;d8s10;d7;s8s12;s9;;;;;s15;s16;s17;s18;s4s19s20;d13s21s22;s5s11;s6;s12;s1;s2;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:.8679,.5079,0;.8679,-1.5033,0;1.7358,0,0;0,-1.0057,0;1.7371,-1.0057,0;;4.3415,.5094,0;4.3422,-1.5068,0;2.6012,.5067,0;3.4735,.0022,0;3.4738,-1.0059,0;5.2154,.0028,0;5.2158,-1.0053,0;2.5985,1.5067,0;-.8623,-3.507,0;-2.5988,-.5096,0;7.447,-1.8736,0;6.0792,-3.5062,0;-.8638,-2.507,0;-1.732,-1.0083,0;6.9479,-1.0071,0;6.0803,-2.5062,0;-.8653,-1.507,0;6.0813,-1.5062,0;2.6038,-1.5046,0;-.8675,.4975,0;6.0818,.5022,0;.8679,1.0079,0;.8677,-2.0033,0;4.3406,1.0094,0;4.3417,-2.0068,0;2.0985,1.5054,0;3.0985,1.508,0;2.5972,2.0067,0;-1.3623,-3.5078,0;-.3623,-3.5062,0;-.8615,-4.007,0;-2.8482,-.943,0;-2.3495,-.0762,0;-3.0322,-.2603,0;7.8802,-1.6241,0;7.0137,-2.1232,0;7.6965,-2.3069,0;6.5792,-3.5067,0;5.5792,-3.5057,0;6.0787,-4.0062,0;-1.3638,-2.5078,0;-.3638,-2.5062,0;-1.4827,-.5749,0;-1.9814,-1.4417,0;6.6983,-.5738,0;7.3811,-.7575,0;5.5803,-2.5057,0;6.5803,-2.5067,0;
Duplicates	CHEMBL5190126_m2;CHEMBL5221816
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190126_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190126_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190126_m2.sdf