CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199207_m2_t0 (2542156)

Formula C₂₃H₃₀F₂N₃O

MW 402.51

InChIKey CDZKWZRHYWUIQU-BQMSZBQSNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.04

logP 5.643

PSA 40.77

MR 117.591

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.98178

PM7_Total_Energy_ev -5008.18451

PM7_Electronic_Energy_ev -42303.05494

PM7_Dipole_Debye 5.50532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.891

PM7_LUMO_Energy_ev -4.431

PM7_COSMO_Area_square_ang 423.89

PM7_COSMO_Volue_cubic_ang 491.09

PM7_Electron_Affinity_ev 4.431

PM7_Ionization_Energy_ev 10.891

PM7_Energy_Gap_ev 6.46

PM7_Global_Hardness_ev 3.23

PM7_Global_Softness_ev 0.30959752321981426

PM7_Chemical_Potential_ev -7.661

PM7_Electronigativity_ev 7.661

PM7_Back_Donation_Energy_ev -0.8075

PM7_Electrophilicity_ev 9.085281888544891

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

SMILES c1c2c(cc(c1F)N(CC)CC)oc-3cc(=[N+](CC)CC)c(cc3c2NCC)F

Canonical_SMILES CCNc1c2cc(F)c(=[N](CC)CC)cc2oc2c1cc(F)c(c2)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/p+1/fC23H30F2N3O/h26H/q+1

InChI_3D 1S/C23H30F2N3O/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/h11-14,26H,6-10H2,1-5H3

AuxInfo 1/5/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)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;;s3;s7d9;d8s10;d7;s8s12;;;;;;s14;s15;s16;s17;s18;s9s19;s4s20s21;d13s22s23;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;s24;/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;3.0289,2.5078,0;

Duplicates CHEMBL5199207_m2_t0;CHEMBL5222591_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199207_m2_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199207_m2_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199207_m2_t0.sdf

Formula	C₂₃H₃₀F₂N₃O
MW	402.51
InChIKey	CDZKWZRHYWUIQU-BQMSZBQSNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.04
logP	5.643
PSA	40.77
MR	117.591
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.98178
PM7_Total_Energy_ev	-5008.18451
PM7_Electronic_Energy_ev	-42303.05494
PM7_Dipole_Debye	5.50532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.891
PM7_LUMO_Energy_ev	-4.431
PM7_COSMO_Area_square_ang	423.89
PM7_COSMO_Volue_cubic_ang	491.09
PM7_Electron_Affinity_ev	4.431
PM7_Ionization_Energy_ev	10.891
PM7_Energy_Gap_ev	6.46
PM7_Global_Hardness_ev	3.23
PM7_Global_Softness_ev	0.30959752321981426
PM7_Chemical_Potential_ev	-7.661
PM7_Electronigativity_ev	7.661
PM7_Back_Donation_Energy_ev	-0.8075
PM7_Electrophilicity_ev	9.085281888544891
OPENEYE_Name	[6-(diethylamino)-9-(ethylamino)-2,7-difluoro-xanthen-3-ylidene]-diethyl-ammonium
SMILES	c1c2c(cc(c1F)N(CC)CC)oc-3cc(=[N+](CC)CC)c(cc3c2NCC)F
Canonical_SMILES	CCNc1c2cc(F)c(=[N](CC)CC)cc2oc2c1cc(F)c(c2)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/p+1/fC23H30F2N3O/h26H/q+1
InChI_3D	1S/C23H30F2N3O/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/h11-14,26H,6-10H2,1-5H3
AuxInfo	1/5/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)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;;s3;s7d9;d8s10;d7;s8s12;;;;;;s14;s15;s16;s17;s18;s9s19;s4s20s21;d13s22s23;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;s24;/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;3.0289,2.5078,0;
Duplicates	CHEMBL5199207_m2_t0;CHEMBL5222591_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199207_m2_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199207_m2_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199207_m2_t0.sdf