CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188776_p7 (2530774)

Formula C₂₁H₁₉FN₃O

MW 348.4

InChIKey LKOHMOAPBNVMIF-GFEMDJRZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 4.5812

PSA 35.4

MR 103.541

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 198.27045

PM7_Total_Energy_ev -4145.97861

PM7_Electronic_Energy_ev -33539.40147

PM7_Dipole_Debye 15.01808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.169

PM7_LUMO_Energy_ev -3.746

PM7_COSMO_Area_square_ang 346.29

PM7_COSMO_Volue_cubic_ang 416

PM7_Electron_Affinity_ev 3.746

PM7_Ionization_Energy_ev 11.169

PM7_Energy_Gap_ev 7.423

PM7_Global_Hardness_ev 3.7115

PM7_Global_Softness_ev 0.269432843863667

PM7_Chemical_Potential_ev -7.4575

PM7_Electronigativity_ev 7.4575

PM7_Back_Donation_Energy_ev -0.927875

PM7_Electrophilicity_ev 7.492160346221205

OPENEYE_Name (5~{R})-2-(benzofuran-2-ylmethyl)-3-(2-fluorophenyl)-5-methyl-5,6-dihydro-4~{H}-pyrrolo[3,4-c]pyrazol-5-ium

SMILES c1ccc2c(c1)cc(o2)Cn3c(c4c(n3)C[NH+](C4)C)c5ccccc5F

Canonical_SMILES C[N@@H+]1Cc2c(C1)nn(c2c1ccccc1F)Cc1cc2c(o1)cccc2

InChI 1/C21H18FN3O/c1-24-12-17-19(13-24)23-25(21(17)16-7-3-4-8-18(16)22)11-15-10-14-6-2-5-9-20(14)26-15/h2-10H,11-13H2,1H3/p+1/fC21H19FN3O/h24H/q+1

InChI_3D 1S/C21H18FN3O/c1-24-12-17-19(13-24)23-25(21(17)16-7-3-4-8-18(16)22)11-15-10-14-6-2-5-9-20(14)26-15/h2-10H,11-13H2,1H3/p+1

AuxInfo 1/1/N:20,1,2,4,3,5,6,8,7,9,21,18,19,10,17,11,12,14,16,13,15,26,22,24,23,25/F:m/rA:45cCCCCCCCCCCCCCCCCCCCCCNNN+OFHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5s9;d6;;d7s10;d8s11;s11d12;s12;d9;s12;s16;;s17;d16;s15s21s22;s18s19s20;s13s17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s20;s21;s21;s24;/rC:-5.2906,-.4488,0;-.9844,2.9275,0;-5.2804,.5569,0;-.312,3.6678,0;-4.4277,-.9554,0;-.685,1.9733,0;-4.4073,1.0561,0;.6697,3.4517,0;-2.6001,-.7886,0;-3.5547,-.4676,0;.2967,1.7572,0;1.544,.4845,0;-3.5445,.5393,0;.979,2.4953,0;.5961,.8031,0;1.5339,-.5155,0;-1.9999,.0201,0;2.4969,.796,0;2.4888,-.8311,0;4.3786,-1.1981,0;-.9999,.0101,0;.5797,-.8148,0;;3.084,-.0206,0;-2.5836,.8407,0;1.9557,2.2804,0;-5.7258,-.6951,0;-1.4727,3.0349,0;-5.7116,.81,0;-.4638,4.1442,0;-4.433,-1.4554,0;-1.0227,1.6046,0;-4.4023,1.5561,0;1.0058,3.8218,0;-2.4505,-1.2657,0;2.2937,1.2529,0;2.9306,1.0448,0;2.9205,-1.0833,0;2.2831,-1.2868,0;4.715,-.8283,0;4.7484,-1.5346,0;4.0421,-1.568,0;-.9949,.51,0;-1.005,-.4899,0;3.4572,.3121,0;

Duplicates CHEMBL5188776_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188776_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188776_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188776_p7.sdf

Formula	C₂₁H₁₉FN₃O
MW	348.4
InChIKey	LKOHMOAPBNVMIF-GFEMDJRZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	4.5812
PSA	35.4
MR	103.541
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	198.27045
PM7_Total_Energy_ev	-4145.97861
PM7_Electronic_Energy_ev	-33539.40147
PM7_Dipole_Debye	15.01808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.169
PM7_LUMO_Energy_ev	-3.746
PM7_COSMO_Area_square_ang	346.29
PM7_COSMO_Volue_cubic_ang	416
PM7_Electron_Affinity_ev	3.746
PM7_Ionization_Energy_ev	11.169
PM7_Energy_Gap_ev	7.423
PM7_Global_Hardness_ev	3.7115
PM7_Global_Softness_ev	0.269432843863667
PM7_Chemical_Potential_ev	-7.4575
PM7_Electronigativity_ev	7.4575
PM7_Back_Donation_Energy_ev	-0.927875
PM7_Electrophilicity_ev	7.492160346221205
OPENEYE_Name	(5~{R})-2-(benzofuran-2-ylmethyl)-3-(2-fluorophenyl)-5-methyl-5,6-dihydro-4~{H}-pyrrolo[3,4-c]pyrazol-5-ium
SMILES	c1ccc2c(c1)cc(o2)Cn3c(c4c(n3)C[NH+](C4)C)c5ccccc5F
Canonical_SMILES	C[N@@H+]1Cc2c(C1)nn(c2c1ccccc1F)Cc1cc2c(o1)cccc2
InChI	1/C21H18FN3O/c1-24-12-17-19(13-24)23-25(21(17)16-7-3-4-8-18(16)22)11-15-10-14-6-2-5-9-20(14)26-15/h2-10H,11-13H2,1H3/p+1/fC21H19FN3O/h24H/q+1
InChI_3D	1S/C21H18FN3O/c1-24-12-17-19(13-24)23-25(21(17)16-7-3-4-8-18(16)22)11-15-10-14-6-2-5-9-20(14)26-15/h2-10H,11-13H2,1H3/p+1
AuxInfo	1/1/N:20,1,2,4,3,5,6,8,7,9,21,18,19,10,17,11,12,14,16,13,15,26,22,24,23,25/F:m/rA:45cCCCCCCCCCCCCCCCCCCCCCNNN+OFHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5s9;d6;;d7s10;d8s11;s11d12;s12;d9;s12;s16;;s17;d16;s15s21s22;s18s19s20;s13s17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s20;s21;s21;s24;/rC:-5.2906,-.4488,0;-.9844,2.9275,0;-5.2804,.5569,0;-.312,3.6678,0;-4.4277,-.9554,0;-.685,1.9733,0;-4.4073,1.0561,0;.6697,3.4517,0;-2.6001,-.7886,0;-3.5547,-.4676,0;.2967,1.7572,0;1.544,.4845,0;-3.5445,.5393,0;.979,2.4953,0;.5961,.8031,0;1.5339,-.5155,0;-1.9999,.0201,0;2.4969,.796,0;2.4888,-.8311,0;4.3786,-1.1981,0;-.9999,.0101,0;.5797,-.8148,0;;3.084,-.0206,0;-2.5836,.8407,0;1.9557,2.2804,0;-5.7258,-.6951,0;-1.4727,3.0349,0;-5.7116,.81,0;-.4638,4.1442,0;-4.433,-1.4554,0;-1.0227,1.6046,0;-4.4023,1.5561,0;1.0058,3.8218,0;-2.4505,-1.2657,0;2.2937,1.2529,0;2.9306,1.0448,0;2.9205,-1.0833,0;2.2831,-1.2868,0;4.715,-.8283,0;4.7484,-1.5346,0;4.0421,-1.568,0;-.9949,.51,0;-1.005,-.4899,0;3.4572,.3121,0;
Duplicates	CHEMBL5188776_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188776_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188776_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188776_p7.sdf