CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195479_p7 (2538202)

Formula C₂₄H₂₃F₂N₆O₂

MW 465.48

InChIKey WBMLTPYQIMMAFA-RZWXKKRVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 4.1621

PSA 91.97

MR 129.665

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.66508

PM7_Total_Energy_ev -5889.24489

PM7_Electronic_Energy_ev -51293.22804

PM7_Dipole_Debye 23.35679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.358

PM7_LUMO_Energy_ev -4.68

PM7_COSMO_Area_square_ang 448.52

PM7_COSMO_Volue_cubic_ang 525.44

PM7_Electron_Affinity_ev 4.68

PM7_Ionization_Energy_ev 11.358

PM7_Energy_Gap_ev 6.678

PM7_Global_Hardness_ev 3.339

PM7_Global_Softness_ev 0.2994908655286014

PM7_Chemical_Potential_ev -8.019

PM7_Electronigativity_ev 8.019

PM7_Back_Donation_Energy_ev -0.83475

PM7_Electrophilicity_ev 9.629284366576819

OPENEYE_Name 6-fluoro-7-(2-fluoro-6-hydroxy-phenyl)-1-isopropyl-4-[(7~{S})-3-vinyl-6,8-dihydro-5~{H}-imidazo[1,5-a]pyrazin-2-ium-7-yl]pyrido[2,3-d]pyrimidin-2-one

SMILES c1cc(c(c(c1)F)c2c(cc3c(n2)n(c(=O)nc3N4Cc5c[nH+]c(n5CC4)C=C)C(C)C)F)O

Canonical_SMILES C=Cc1[nH]cc2n1CCN(C2)c1nc(=O)n(c2c1cc(F)c(n2)c1c(O)cccc1F)C(C)C

InChI 1/C24H22F2N6O2/c1-4-19-27-11-14-12-30(8-9-31(14)19)22-15-10-17(26)21(20-16(25)6-5-7-18(20)33)28-23(15)32(13(2)3)24(34)29-22/h4-7,10-11,13,33H,1,8-9,12H2,2-3H3/p+1/fC24H23F2N6O2/h27H/q+1

InChI_3D 1S/C24H23F2N6O2/c1-4-19-27-11-14-12-30(8-9-31(14)19)22-15-10-17(26)21(20-16(25)6-5-7-18(20)33)28-23(15)32(13(2)3)24(34)29-22/h4-7,10-11,13,27,33H,1,8-9,12H2,2-3H3

AuxInfo 1/1/N:17,22,23,18,1,3,2,21,20,4,5,19,24,12,7,9,10,8,14,6,11,15,13,16,33,34,25,26,27,30,28,29,32,31/E:(2,3)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2d6;d3s6;s4;s6d10;d5;s7;;s7;;;s14d17;s12;;s20;;;s22s23;s5d14;s11d13;d15s16;s12s14s20;s13s16s24;s15s19s21;d16;s8;s9;s10;s1;s2;s3;s4;s5;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s32;s25;/rC:-2.6024,1.5028,0;-1.7349,2.0002,0;-2.6025,.4976,0;.8679,-1.5035,0;.9827,-5.4287,0;-.8675,.4975,0;1.7371,-1.0057,0;-.8674,1.5027,0;-1.735,-.0102,0;0,-1.0057,0;;1.7322,-4.756,0;1.7358,0,0;2.3925,-6.2456,0;2.6038,-1.5046,0;3.4735,.0022,0;4.039,-6.7834,0;3.0605,-6.9898,0;1.7376,-3.756,0;3.4782,-4.7645,0;3.4739,-3.7588,0;3.5965,2.2594,0;1.5965,2.254,0;2.5965,2.2567,0;1.3909,-6.3494,0;.8679,.5078,0;3.4748,-1.0035,0;2.6036,-5.2609,0;2.6012,.5067,0;2.6036,-3.2546,0;4.3394,.5024,0;-.0021,2.0039,0;-1.7351,-1.0102,0;-.8653,-1.5069,0;-3.035,1.7534,0;-1.7349,2.5002,0;-3.0362,.2489,0;.8677,-2.0035,0;.4938,-5.324,0;4.1942,-6.3081,0;4.373,-7.1555,0;2.9053,-7.4651,0;1.245,-3.8413,0;1.5671,-3.286,0;3.9706,-4.6775,0;3.6476,-5.2349,0;3.6447,-3.2889,0;3.9665,-3.8445,0;3.5952,2.7594,0;3.5979,1.7594,0;4.0965,2.2607,0;1.5979,1.754,0;1.5952,2.754,0;1.0965,2.2527,0;2.5952,2.7567,0;-.0028,2.5039,0;1.1403,-6.7821,0;

Duplicates CHEMBL5195479_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195479_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195479_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195479_p7.sdf

Formula	C₂₄H₂₃F₂N₆O₂
MW	465.48
InChIKey	WBMLTPYQIMMAFA-RZWXKKRVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	4.1621
PSA	91.97
MR	129.665
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.66508
PM7_Total_Energy_ev	-5889.24489
PM7_Electronic_Energy_ev	-51293.22804
PM7_Dipole_Debye	23.35679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.358
PM7_LUMO_Energy_ev	-4.68
PM7_COSMO_Area_square_ang	448.52
PM7_COSMO_Volue_cubic_ang	525.44
PM7_Electron_Affinity_ev	4.68
PM7_Ionization_Energy_ev	11.358
PM7_Energy_Gap_ev	6.678
PM7_Global_Hardness_ev	3.339
PM7_Global_Softness_ev	0.2994908655286014
PM7_Chemical_Potential_ev	-8.019
PM7_Electronigativity_ev	8.019
PM7_Back_Donation_Energy_ev	-0.83475
PM7_Electrophilicity_ev	9.629284366576819
OPENEYE_Name	6-fluoro-7-(2-fluoro-6-hydroxy-phenyl)-1-isopropyl-4-[(7~{S})-3-vinyl-6,8-dihydro-5~{H}-imidazo[1,5-a]pyrazin-2-ium-7-yl]pyrido[2,3-d]pyrimidin-2-one
SMILES	c1cc(c(c(c1)F)c2c(cc3c(n2)n(c(=O)nc3N4Cc5c[nH+]c(n5CC4)C=C)C(C)C)F)O
Canonical_SMILES	C=Cc1[nH]cc2n1CCN(C2)c1nc(=O)n(c2c1cc(F)c(n2)c1c(O)cccc1F)C(C)C
InChI	1/C24H22F2N6O2/c1-4-19-27-11-14-12-30(8-9-31(14)19)22-15-10-17(26)21(20-16(25)6-5-7-18(20)33)28-23(15)32(13(2)3)24(34)29-22/h4-7,10-11,13,33H,1,8-9,12H2,2-3H3/p+1/fC24H23F2N6O2/h27H/q+1
InChI_3D	1S/C24H23F2N6O2/c1-4-19-27-11-14-12-30(8-9-31(14)19)22-15-10-17(26)21(20-16(25)6-5-7-18(20)33)28-23(15)32(13(2)3)24(34)29-22/h4-7,10-11,13,27,33H,1,8-9,12H2,2-3H3
AuxInfo	1/1/N:17,22,23,18,1,3,2,21,20,4,5,19,24,12,7,9,10,8,14,6,11,15,13,16,33,34,25,26,27,30,28,29,32,31/E:(2,3)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2d6;d3s6;s4;s6d10;d5;s7;;s7;;;s14d17;s12;;s20;;;s22s23;s5d14;s11d13;d15s16;s12s14s20;s13s16s24;s15s19s21;d16;s8;s9;s10;s1;s2;s3;s4;s5;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s32;s25;/rC:-2.6024,1.5028,0;-1.7349,2.0002,0;-2.6025,.4976,0;.8679,-1.5035,0;.9827,-5.4287,0;-.8675,.4975,0;1.7371,-1.0057,0;-.8674,1.5027,0;-1.735,-.0102,0;0,-1.0057,0;;1.7322,-4.756,0;1.7358,0,0;2.3925,-6.2456,0;2.6038,-1.5046,0;3.4735,.0022,0;4.039,-6.7834,0;3.0605,-6.9898,0;1.7376,-3.756,0;3.4782,-4.7645,0;3.4739,-3.7588,0;3.5965,2.2594,0;1.5965,2.254,0;2.5965,2.2567,0;1.3909,-6.3494,0;.8679,.5078,0;3.4748,-1.0035,0;2.6036,-5.2609,0;2.6012,.5067,0;2.6036,-3.2546,0;4.3394,.5024,0;-.0021,2.0039,0;-1.7351,-1.0102,0;-.8653,-1.5069,0;-3.035,1.7534,0;-1.7349,2.5002,0;-3.0362,.2489,0;.8677,-2.0035,0;.4938,-5.324,0;4.1942,-6.3081,0;4.373,-7.1555,0;2.9053,-7.4651,0;1.245,-3.8413,0;1.5671,-3.286,0;3.9706,-4.6775,0;3.6476,-5.2349,0;3.6447,-3.2889,0;3.9665,-3.8445,0;3.5952,2.7594,0;3.5979,1.7594,0;4.0965,2.2607,0;1.5979,1.754,0;1.5952,2.754,0;1.0965,2.2527,0;2.5952,2.7567,0;-.0028,2.5039,0;1.1403,-6.7821,0;
Duplicates	CHEMBL5195479_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195479_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195479_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195479_p7.sdf