CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197366 (2540234)

Formula C₂₈H₂₄F₂N₁₀O

MW 554.56

InChIKey SJIGUHZNODBSAP-RWNLXMDSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.67

logP 5.42778

PSA 157.56

MR 152.975

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.35233

PM7_Total_Energy_ev -6849.14115

PM7_Electronic_Energy_ev -69910.53509

PM7_Dipole_Debye 2.62999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.847

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 467.72

PM7_COSMO_Volue_cubic_ang 632.41

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 8.847

PM7_Energy_Gap_ev 8.214

PM7_Global_Hardness_ev 4.107

PM7_Global_Softness_ev 0.24348672997321646

PM7_Chemical_Potential_ev -4.74

PM7_Electronigativity_ev 4.74

PM7_Back_Donation_Energy_ev -1.02675

PM7_Electrophilicity_ev 2.735281227173119

OPENEYE_Name 2,4-diamino-6-[(2~{S},5~{S})-2-[5-[1-(difluoromethyl)pyrazol-4-yl]-4-oxo-3-phenyl-quinazolin-2-yl]-5-methyl-pyrrolidin-1-yl]pyrimidine-5-carbonitrile

SMILES C(#N)c1c(nc(nc1N)N)N2C(CCC2C)c3nc4cccc(c4c(=O)n3c5ccccc5)c6cnn(c6)C(F)F

Canonical_SMILES N#Cc1c(N)nc(nc1N1[C@@H](C)CC[C@H]1c1nc2cccc(c2c(=O)n1c1ccccc1)c1cnn(c1)C(F)F)N

InChI 1/C28H24F2N10O/c1-15-10-11-21(39(15)24-19(12-31)23(32)36-28(33)37-24)25-35-20-9-5-8-18(16-13-34-38(14-16)27(29)30)22(20)26(41)40(25)17-6-3-2-4-7-17/h2-9,13-15,21,27H,10-11H2,1H3,(H4,32,33,36,37)/f/h32-33H2

InChI_3D 1S/C28H24F2N10O/c1-15-10-11-21(39(15)24-19(12-31)23(32)36-28(33)37-24)25-35-20-9-5-8-18(16-13-34-38(14-16)27(29)30)22(20)26(41)40(25)17-6-3-2-4-7-17/h2-9,13-15,21,27H,10-11H2,1H3,(H4,32,33,36,37)/t15-,21-/m0/s1

AuxInfo 1/1/N:27,2,3,4,5,8,9,6,7,24,23,1,10,11,26,14,17,13,12,16,25,15,19,18,22,21,28,20,40,41,29,37,38,30,33,32,31,34,36,35,39/E:(3,4)(6,7)(29,30)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s5;s3;d4;;;s1;s6;s10d11s13;d13;d7s15;d8s9;d12;s12;;s15;;;s23;s22s23;s24;s26;;t1;d10;s18d20;d19s20;s16d22;s11s28s30;s17s21s22;s18s25s26;s19;s20;d21;s28;s28;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s37;s37;s38;s38;/rC:3.815,4.1089,0;6.7313,-1.8781,0;5.8666,-2.3806,0;6.7342,-.8781,0;0,1.0056,0;;.8679,1.5135,0;4.9961,-1.8779,0;5.8637,-.3755,0;1.6753,-2.8368,0;.0577,-2.8372,0;4.6217,4.6999,0;.8679,-.4977,0;.8673,-2.2477,0;1.7371,0,0;1.7358,1.0056,0;4.9903,-.8728,0;5.5421,4.296,0;4.5147,5.6941,0;6.2393,5.8845,0;2.6038,-.4989,0;3.4735,1.0079,0;5.3939,.9692,0;6.3898,1.0748,0;4.9888,1.8834,0;6.5995,2.0542,0;7.3116,3.6528,0;-.2223,-4.5989,0;3.0084,3.5179,0;1.3704,-3.7896,0;6.3554,4.8863,0;5.3189,6.2884,0;2.6012,1.5123,0;.3658,-3.7902,0;3.4748,.0023,0;5.7293,2.556,0;3.599,6.096,0;7.0434,6.4789,0;2.6037,-1.4989,0;.5865,-5.1871,0;-1.0311,-4.0108,0;7.1643,-2.1282,0;5.8673,-2.8806,0;7.1676,-.6288,0;-.4337,1.2543,0;-.4326,-.2506,0;.8679,2.0135,0;4.5638,-2.1292,0;5.8653,.1245,0;2.1506,-2.6816,0;-.4178,-2.6826,0;5.4979,.4801,0;4.9183,.8151,0;6.8871,1.0222,0;6.3899,.5748,0;4.6939,2.2872,0;7.0749,1.8993,0;6.8548,3.8562,0;7.7683,3.4493,0;7.515,4.1095,0;-.5163,-5.0033,0;3.544,6.593,0;3.196,5.7999,0;7.5018,6.2793,0;6.9871,6.9757,0;

Duplicates CHEMBL5197366

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197366.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197366.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197366.sdf

Formula	C₂₈H₂₄F₂N₁₀O
MW	554.56
InChIKey	SJIGUHZNODBSAP-RWNLXMDSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.67
logP	5.42778
PSA	157.56
MR	152.975
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.35233
PM7_Total_Energy_ev	-6849.14115
PM7_Electronic_Energy_ev	-69910.53509
PM7_Dipole_Debye	2.62999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.847
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	467.72
PM7_COSMO_Volue_cubic_ang	632.41
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	8.847
PM7_Energy_Gap_ev	8.214
PM7_Global_Hardness_ev	4.107
PM7_Global_Softness_ev	0.24348672997321646
PM7_Chemical_Potential_ev	-4.74
PM7_Electronigativity_ev	4.74
PM7_Back_Donation_Energy_ev	-1.02675
PM7_Electrophilicity_ev	2.735281227173119
OPENEYE_Name	2,4-diamino-6-[(2~{S},5~{S})-2-[5-[1-(difluoromethyl)pyrazol-4-yl]-4-oxo-3-phenyl-quinazolin-2-yl]-5-methyl-pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILES	C(#N)c1c(nc(nc1N)N)N2C(CCC2C)c3nc4cccc(c4c(=O)n3c5ccccc5)c6cnn(c6)C(F)F
Canonical_SMILES	N#Cc1c(N)nc(nc1N1[C@@H](C)CC[C@H]1c1nc2cccc(c2c(=O)n1c1ccccc1)c1cnn(c1)C(F)F)N
InChI	1/C28H24F2N10O/c1-15-10-11-21(39(15)24-19(12-31)23(32)36-28(33)37-24)25-35-20-9-5-8-18(16-13-34-38(14-16)27(29)30)22(20)26(41)40(25)17-6-3-2-4-7-17/h2-9,13-15,21,27H,10-11H2,1H3,(H4,32,33,36,37)/f/h32-33H2
InChI_3D	1S/C28H24F2N10O/c1-15-10-11-21(39(15)24-19(12-31)23(32)36-28(33)37-24)25-35-20-9-5-8-18(16-13-34-38(14-16)27(29)30)22(20)26(41)40(25)17-6-3-2-4-7-17/h2-9,13-15,21,27H,10-11H2,1H3,(H4,32,33,36,37)/t15-,21-/m0/s1
AuxInfo	1/1/N:27,2,3,4,5,8,9,6,7,24,23,1,10,11,26,14,17,13,12,16,25,15,19,18,22,21,28,20,40,41,29,37,38,30,33,32,31,34,36,35,39/E:(3,4)(6,7)(29,30)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s5;s3;d4;;;s1;s6;s10d11s13;d13;d7s15;d8s9;d12;s12;;s15;;;s23;s22s23;s24;s26;;t1;d10;s18d20;d19s20;s16d22;s11s28s30;s17s21s22;s18s25s26;s19;s20;d21;s28;s28;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s37;s37;s38;s38;/rC:3.815,4.1089,0;6.7313,-1.8781,0;5.8666,-2.3806,0;6.7342,-.8781,0;0,1.0056,0;;.8679,1.5135,0;4.9961,-1.8779,0;5.8637,-.3755,0;1.6753,-2.8368,0;.0577,-2.8372,0;4.6217,4.6999,0;.8679,-.4977,0;.8673,-2.2477,0;1.7371,0,0;1.7358,1.0056,0;4.9903,-.8728,0;5.5421,4.296,0;4.5147,5.6941,0;6.2393,5.8845,0;2.6038,-.4989,0;3.4735,1.0079,0;5.3939,.9692,0;6.3898,1.0748,0;4.9888,1.8834,0;6.5995,2.0542,0;7.3116,3.6528,0;-.2223,-4.5989,0;3.0084,3.5179,0;1.3704,-3.7896,0;6.3554,4.8863,0;5.3189,6.2884,0;2.6012,1.5123,0;.3658,-3.7902,0;3.4748,.0023,0;5.7293,2.556,0;3.599,6.096,0;7.0434,6.4789,0;2.6037,-1.4989,0;.5865,-5.1871,0;-1.0311,-4.0108,0;7.1643,-2.1282,0;5.8673,-2.8806,0;7.1676,-.6288,0;-.4337,1.2543,0;-.4326,-.2506,0;.8679,2.0135,0;4.5638,-2.1292,0;5.8653,.1245,0;2.1506,-2.6816,0;-.4178,-2.6826,0;5.4979,.4801,0;4.9183,.8151,0;6.8871,1.0222,0;6.3899,.5748,0;4.6939,2.2872,0;7.0749,1.8993,0;6.8548,3.8562,0;7.7683,3.4493,0;7.515,4.1095,0;-.5163,-5.0033,0;3.544,6.593,0;3.196,5.7999,0;7.5018,6.2793,0;6.9871,6.9757,0;
Duplicates	CHEMBL5197366
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197366.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197366.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197366.sdf