CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199207_m2_t1 (2542157)

Formula C₂₃H₂₉F₂N₃O

MW 401.5

InChIKey CDZKWZRHYWUIQU-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.44

logP 5.4772

PSA 31.98

MR 117.512

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.52877

PM7_Total_Energy_ev -5000.86914

PM7_Electronic_Energy_ev -41977.09668

PM7_Dipole_Debye 5.80051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.966

PM7_LUMO_Energy_ev -0.175

PM7_COSMO_Area_square_ang 421.47

PM7_COSMO_Volue_cubic_ang 486.62

PM7_Electron_Affinity_ev 0.175

PM7_Ionization_Energy_ev 7.966

PM7_Energy_Gap_ev 7.791

PM7_Global_Hardness_ev 3.8955

PM7_Global_Softness_ev 0.2567064561673726

PM7_Chemical_Potential_ev -4.0705

PM7_Electronigativity_ev 4.0705

PM7_Back_Donation_Energy_ev -0.973875

PM7_Electrophilicity_ev 2.126680817610063

OPENEYE_Name ~{N}3,~{N}3,~{N}6,~{N}6-tetraethyl-9-ethylimino-2,7-difluoro-xanthene-3,6-diamine

SMILES c1c2c(cc(c1F)N(CC)CC)oc3cc(c(cc3c2=NCC)F)N(CC)CC

Canonical_SMILES CCN=c1c2cc(F)c(cc2oc2c1cc(F)c(c2)N(CC)CC)N(CC)CC

InChI 1/C23H29F2N3O/c1-6-26-23-15-11-17(24)19(27(7-2)8-3)13-21(15)29-22-14-20(28(9-4)10-5)18(25)12-16(22)23/h11-14H,6-10H2,1-5H3

InChI_3D 1S/C23H29F2N3O/c1-6-26-23-15-11-17(24)19(27(7-2)8-3)13-21(15)29-22-14-20(28(9-4)10-5)18(25)12-16(22)23/h11-14H,6-10H2,1-5H3

AuxInfo 1/0/N:14,15,16,17,18,19,20,21,22,23,1,7,2,8,3,10,6,12,4,13,5,11,9,28,29,24,25,26,27/E:(2,3,4,5)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(27,28)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;;s3;d7s9;d8s10;s7;s8d12;;;;;;s14;s15;s16;s17;s18;d9s19;s4s20s21;s13s22s23;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;s23;s23;/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;.8618,3.2521,0;-.8623,-3.507,0;-2.5988,-.5096,0;7.447,-1.8736,0;6.0792,-3.5062,0;1.7292,2.7544,0;-.8638,-2.507,0;-1.732,-1.0083,0;6.9479,-1.0071,0;6.0803,-2.5062,0;2.5965,2.2567,0;-.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;.613,2.8184,0;1.1107,3.6857,0;.4281,3.5009,0;-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;1.978,3.1881,0;1.4803,2.3207,0;-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 CHEMBL5199207_m2_t1;CHEMBL5222591_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199207_m2_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199207_m2_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199207_m2_t1.sdf

Formula	C₂₃H₂₉F₂N₃O
MW	401.5
InChIKey	CDZKWZRHYWUIQU-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.44
logP	5.4772
PSA	31.98
MR	117.512
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.52877
PM7_Total_Energy_ev	-5000.86914
PM7_Electronic_Energy_ev	-41977.09668
PM7_Dipole_Debye	5.80051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.966
PM7_LUMO_Energy_ev	-0.175
PM7_COSMO_Area_square_ang	421.47
PM7_COSMO_Volue_cubic_ang	486.62
PM7_Electron_Affinity_ev	0.175
PM7_Ionization_Energy_ev	7.966
PM7_Energy_Gap_ev	7.791
PM7_Global_Hardness_ev	3.8955
PM7_Global_Softness_ev	0.2567064561673726
PM7_Chemical_Potential_ev	-4.0705
PM7_Electronigativity_ev	4.0705
PM7_Back_Donation_Energy_ev	-0.973875
PM7_Electrophilicity_ev	2.126680817610063
OPENEYE_Name	~{N}3,~{N}3,~{N}6,~{N}6-tetraethyl-9-ethylimino-2,7-difluoro-xanthene-3,6-diamine
SMILES	c1c2c(cc(c1F)N(CC)CC)oc3cc(c(cc3c2=NCC)F)N(CC)CC
Canonical_SMILES	CCN=c1c2cc(F)c(cc2oc2c1cc(F)c(c2)N(CC)CC)N(CC)CC
InChI	1/C23H29F2N3O/c1-6-26-23-15-11-17(24)19(27(7-2)8-3)13-21(15)29-22-14-20(28(9-4)10-5)18(25)12-16(22)23/h11-14H,6-10H2,1-5H3
InChI_3D	1S/C23H29F2N3O/c1-6-26-23-15-11-17(24)19(27(7-2)8-3)13-21(15)29-22-14-20(28(9-4)10-5)18(25)12-16(22)23/h11-14H,6-10H2,1-5H3
AuxInfo	1/0/N:14,15,16,17,18,19,20,21,22,23,1,7,2,8,3,10,6,12,4,13,5,11,9,28,29,24,25,26,27/E:(2,3,4,5)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(27,28)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;;s3;d7s9;d8s10;s7;s8d12;;;;;;s14;s15;s16;s17;s18;d9s19;s4s20s21;s13s22s23;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;s23;s23;/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;.8618,3.2521,0;-.8623,-3.507,0;-2.5988,-.5096,0;7.447,-1.8736,0;6.0792,-3.5062,0;1.7292,2.7544,0;-.8638,-2.507,0;-1.732,-1.0083,0;6.9479,-1.0071,0;6.0803,-2.5062,0;2.5965,2.2567,0;-.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;.613,2.8184,0;1.1107,3.6857,0;.4281,3.5009,0;-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;1.978,3.1881,0;1.4803,2.3207,0;-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	CHEMBL5199207_m2_t1;CHEMBL5222591_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199207_m2_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199207_m2_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199207_m2_t1.sdf