CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196868_p7 (2539711)

Formula C₂₁H₂₂FN₄O₂

MW 381.43

InChIKey WDGKIVMYFINDQX-GJYRGGGDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 3.3994

PSA 74.58

MR 107.975

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.27176

PM7_Total_Energy_ev -4669.05437

PM7_Electronic_Energy_ev -39374.61843

PM7_Dipole_Debye 15.38821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.759

PM7_LUMO_Energy_ev -3.737

PM7_COSMO_Area_square_ang 363.16

PM7_COSMO_Volue_cubic_ang 460.16

PM7_Electron_Affinity_ev 3.737

PM7_Ionization_Energy_ev 11.759

PM7_Energy_Gap_ev 8.022

PM7_Global_Hardness_ev 4.011

PM7_Global_Softness_ev 0.2493143854400399

PM7_Chemical_Potential_ev -7.748

PM7_Electronigativity_ev 7.748

PM7_Back_Donation_Energy_ev -1.00275

PM7_Electrophilicity_ev 7.483358763400648

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

SMILES c1ccc(c(c1)c2c3c(nn2Cc4cccc(c4)OCC(=O)N)C[NH+](C3)C)F

Canonical_SMILES NC(=O)COc1cccc(c1)Cn1nc2c(c1c1ccccc1F)C[N@H+](C2)C

InChI 1/C21H21FN4O2/c1-25-11-17-19(12-25)24-26(21(17)16-7-2-3-8-18(16)22)10-14-5-4-6-15(9-14)28-13-20(23)27/h2-9H,10-13H2,1H3,(H2,23,27)/p+1/fC21H22FN4O2/h25H,23H2/q+1

InChI_3D 1S/C21H21FN4O2/c1-25-11-17-19(12-25)24-26(21(17)16-7-2-3-8-18(16)22)10-14-5-4-6-15(9-14)28-13-20(23)27/h2-9H,10-13H2,1H3,(H2,23,27)/p+1

AuxInfo 1/1/N:19,1,2,3,5,6,4,7,8,20,17,18,21,11,12,9,10,13,15,16,14,28,25,22,24,23,26,27/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNNN+NOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d4;;s5d8;d6s8;d7s9;s9d10;s10;;s10;s15;;s11;s16;d15;s14s20s22;s17s18s19;s16;d16;s12s21;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s25;s25;s24;/rC:-.9844,2.9275,0;-.312,3.6678,0;-3.5099,-.8344,0;-.685,1.9733,0;-2.5099,-.8401,0;-4.005,.0405,0;.6697,3.4517,0;-2.495,.895,0;.2967,1.7572,0;1.544,.4845,0;-1.9999,.0201,0;-3.5,.9096,0;.979,2.4953,0;.5961,.8031,0;1.5339,-.5155,0;-5.9925,1.7971,0;2.4969,.796,0;2.4888,-.8311,0;4.3786,-1.1981,0;-.9999,.0101,0;-4.9925,1.7885,0;.5797,-.8148,0;;3.084,-.0206,0;-6.4999,.9354,0;-6.485,2.6674,0;-3.9925,1.7799,0;1.9557,2.2804,0;-1.4727,3.0349,0;-.4638,4.1442,0;-3.763,-1.2656,0;-1.0227,1.6046,0;-2.2636,-1.2752,0;-4.5049,.0433,0;1.0058,3.8218,0;-2.24,1.3251,0;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;-4.9882,2.2885,0;-4.9968,1.2885,0;-6.2536,.5003,0;-6.9999,.9397,0;3.4572,.3121,0;

Duplicates CHEMBL5196868_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196868_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196868_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196868_p7.sdf

Formula	C₂₁H₂₂FN₄O₂
MW	381.43
InChIKey	WDGKIVMYFINDQX-GJYRGGGDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	3.3994
PSA	74.58
MR	107.975
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.27176
PM7_Total_Energy_ev	-4669.05437
PM7_Electronic_Energy_ev	-39374.61843
PM7_Dipole_Debye	15.38821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.759
PM7_LUMO_Energy_ev	-3.737
PM7_COSMO_Area_square_ang	363.16
PM7_COSMO_Volue_cubic_ang	460.16
PM7_Electron_Affinity_ev	3.737
PM7_Ionization_Energy_ev	11.759
PM7_Energy_Gap_ev	8.022
PM7_Global_Hardness_ev	4.011
PM7_Global_Softness_ev	0.2493143854400399
PM7_Chemical_Potential_ev	-7.748
PM7_Electronigativity_ev	7.748
PM7_Back_Donation_Energy_ev	-1.00275
PM7_Electrophilicity_ev	7.483358763400648
OPENEYE_Name	2-[3-[[(5~{R})-3-(2-fluorophenyl)-5-methyl-5,6-dihydro-4~{H}-pyrrolo[3,4-c]pyrazol-5-ium-2-yl]methyl]phenoxy]acetamide
SMILES	c1ccc(c(c1)c2c3c(nn2Cc4cccc(c4)OCC(=O)N)C[NH+](C3)C)F
Canonical_SMILES	NC(=O)COc1cccc(c1)Cn1nc2c(c1c1ccccc1F)C[N@H+](C2)C
InChI	1/C21H21FN4O2/c1-25-11-17-19(12-25)24-26(21(17)16-7-2-3-8-18(16)22)10-14-5-4-6-15(9-14)28-13-20(23)27/h2-9H,10-13H2,1H3,(H2,23,27)/p+1/fC21H22FN4O2/h25H,23H2/q+1
InChI_3D	1S/C21H21FN4O2/c1-25-11-17-19(12-25)24-26(21(17)16-7-2-3-8-18(16)22)10-14-5-4-6-15(9-14)28-13-20(23)27/h2-9H,10-13H2,1H3,(H2,23,27)/p+1
AuxInfo	1/1/N:19,1,2,3,5,6,4,7,8,20,17,18,21,11,12,9,10,13,15,16,14,28,25,22,24,23,26,27/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNNN+NOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d4;;s5d8;d6s8;d7s9;s9d10;s10;;s10;s15;;s11;s16;d15;s14s20s22;s17s18s19;s16;d16;s12s21;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s25;s25;s24;/rC:-.9844,2.9275,0;-.312,3.6678,0;-3.5099,-.8344,0;-.685,1.9733,0;-2.5099,-.8401,0;-4.005,.0405,0;.6697,3.4517,0;-2.495,.895,0;.2967,1.7572,0;1.544,.4845,0;-1.9999,.0201,0;-3.5,.9096,0;.979,2.4953,0;.5961,.8031,0;1.5339,-.5155,0;-5.9925,1.7971,0;2.4969,.796,0;2.4888,-.8311,0;4.3786,-1.1981,0;-.9999,.0101,0;-4.9925,1.7885,0;.5797,-.8148,0;;3.084,-.0206,0;-6.4999,.9354,0;-6.485,2.6674,0;-3.9925,1.7799,0;1.9557,2.2804,0;-1.4727,3.0349,0;-.4638,4.1442,0;-3.763,-1.2656,0;-1.0227,1.6046,0;-2.2636,-1.2752,0;-4.5049,.0433,0;1.0058,3.8218,0;-2.24,1.3251,0;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;-4.9882,2.2885,0;-4.9968,1.2885,0;-6.2536,.5003,0;-6.9999,.9397,0;3.4572,.3121,0;
Duplicates	CHEMBL5196868_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196868_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196868_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196868_p7.sdf