CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193503 (2536005)

Formula C₂₅H₂₆F₂N₈O

MW 492.53

InChIKey SCFUOBOKAOMGPA-QEGSYPJWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 5.4348

PSA 115.68

MR 133.763

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.68402

PM7_Total_Energy_ev -6134.82273

PM7_Electronic_Energy_ev -59528.27655

PM7_Dipole_Debye 5.0016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.33

PM7_LUMO_Energy_ev -0.755

PM7_COSMO_Area_square_ang 427.21

PM7_COSMO_Volue_cubic_ang 570.72

PM7_Electron_Affinity_ev 0.755

PM7_Ionization_Energy_ev 8.33

PM7_Energy_Gap_ev 7.575

PM7_Global_Hardness_ev 3.7875

PM7_Global_Softness_ev 0.264026402640264

PM7_Chemical_Potential_ev -4.5425

PM7_Electronigativity_ev 4.5425

PM7_Back_Donation_Energy_ev -0.946875

PM7_Electrophilicity_ev 2.7240008250825083

OPENEYE_Name (1~{S},2~{S},3~{R},4~{R})-3-[[5-(difluoromethyl)-2-[(1-isopropylindazol-6-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

SMILES c1cc(cc2c1cnn2C(C)C)Nc3nc4ccn(c4c(n3)NC5C6C=CC(C6)C5C(=O)N)C(F)F

Canonical_SMILES NC(=O)[C@H]1[C@@H]2C=C[C@H]([C@H]1Nc1nc(Nc3ccc4c(c3)n(nc4)C(C)C)nc3c1n(cc3)C(F)F)C2

InChI 1/C25H26F2N8O/c1-12(2)35-18-10-16(6-5-15(18)11-29-35)30-25-31-17-7-8-34(24(26)27)21(17)23(33-25)32-20-14-4-3-13(9-14)19(20)22(28)36/h3-8,10-14,19-20,24H,9H2,1-2H3,(H2,28,36)(H2,30,31,32,33)/f/h30,32H,28H2

InChI_3D 1S/C25H26F2N8O/c1-12(2)35-18-10-16(6-5-15(18)11-29-35)30-25-31-17-7-8-34(24(26)27)21(17)23(33-25)32-20-14-4-3-13(9-14)19(20)22(28)36/h3-8,10-14,19-20,24H,9H2,1-2H3,(H2,28,36)(H2,30,31,32,33)/t13-,14+,19+,20-/m1/s1

AuxInfo 1/1/N:22,23,14,15,1,2,3,6,17,4,5,24,18,19,7,11,8,9,20,21,10,16,12,25,13,35,36,31,26,32,27,33,28,29,30,34/E:(1,2)(26,27)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1s5;s3;s4d7;d8;s2d4;s10;;;d14;;;s14s17;s15s17;s16s18;s19s20;;;s22s23;;d5;s8d13;d12s13;s6s10s25;s9s24s26;s16;s11s13;s12s21;d16;s25;s25;s1;s2;s3;s4;s5;s6;s14;s15;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s31;s31;s32;s33;/rC:.868,-.4979,0;;-4.4263,1.3093,0;.868,1.5137,0;2.6938,-.3126,0;-5.0171,.4936,0;1.736,-.0013,0;-3.468,.9994,0;1.736,1.0058,0;-3.4665,-.0077,0;0,1.0058,0;-2.5978,-.5142,0;-1.732,1.0008,0;-.3885,-4.2966,0;.2662,-3.5171,0;-3.2441,-4.051,0;-.4103,-3.627,0;-1.374,-4.1269,0;-.0759,-2.5583,0;-1.7341,-3.1665,0;-1.0794,-2.387,0;3.9539,1.9588,0;2.0518,2.5769,0;3.0029,2.2678,0;-4.7315,-1.2716,0;3.2858,.5022,0;-2.6008,1.4973,0;-1.7305,-.005,0;-4.4239,-.3201,0;2.6938,1.3168,0;-4.1133,-3.5565,0;-.8675,1.5033,0;-2.5963,-1.5142,0;-3.2378,-5.051,0;-5.683,-.964,0;-5.0391,-2.2231,0;.8677,-.9979,0;-.4327,-.2506,0;-4.5815,1.7846,0;.868,2.0137,0;2.8483,-.7881,0;-5.5171,.4928,0;-.2167,-4.7662,0;.7583,-3.6056,0;.0893,-3.6483,0;-.3022,-4.1152,0;-1.6928,-4.5121,0;.2457,-2.1754,0;-2.0566,-2.7844,0;-.91,-1.9165,0;4.1084,2.4343,0;3.7994,1.4833,0;4.4294,1.8043,0;1.8973,2.1014,0;2.2063,3.0524,0;1.5763,2.7314,0;3.1574,2.7434,0;-4.2557,-1.4254,0;-4.1164,-3.0565,0;-4.5447,-3.8092,0;-.8689,2.0033,0;-3.0289,-1.7649,0;

Duplicates CHEMBL5193503

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193503.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193503.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193503.sdf

Formula	C₂₅H₂₆F₂N₈O
MW	492.53
InChIKey	SCFUOBOKAOMGPA-QEGSYPJWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	5.4348
PSA	115.68
MR	133.763
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.68402
PM7_Total_Energy_ev	-6134.82273
PM7_Electronic_Energy_ev	-59528.27655
PM7_Dipole_Debye	5.0016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.33
PM7_LUMO_Energy_ev	-0.755
PM7_COSMO_Area_square_ang	427.21
PM7_COSMO_Volue_cubic_ang	570.72
PM7_Electron_Affinity_ev	0.755
PM7_Ionization_Energy_ev	8.33
PM7_Energy_Gap_ev	7.575
PM7_Global_Hardness_ev	3.7875
PM7_Global_Softness_ev	0.264026402640264
PM7_Chemical_Potential_ev	-4.5425
PM7_Electronigativity_ev	4.5425
PM7_Back_Donation_Energy_ev	-0.946875
PM7_Electrophilicity_ev	2.7240008250825083
OPENEYE_Name	(1~{S},2~{S},3~{R},4~{R})-3-[[5-(difluoromethyl)-2-[(1-isopropylindazol-6-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILES	c1cc(cc2c1cnn2C(C)C)Nc3nc4ccn(c4c(n3)NC5C6C=CC(C6)C5C(=O)N)C(F)F
Canonical_SMILES	NC(=O)[C@H]1[C@@H]2C=C[C@H]([C@H]1Nc1nc(Nc3ccc4c(c3)n(nc4)C(C)C)nc3c1n(cc3)C(F)F)C2
InChI	1/C25H26F2N8O/c1-12(2)35-18-10-16(6-5-15(18)11-29-35)30-25-31-17-7-8-34(24(26)27)21(17)23(33-25)32-20-14-4-3-13(9-14)19(20)22(28)36/h3-8,10-14,19-20,24H,9H2,1-2H3,(H2,28,36)(H2,30,31,32,33)/f/h30,32H,28H2
InChI_3D	1S/C25H26F2N8O/c1-12(2)35-18-10-16(6-5-15(18)11-29-35)30-25-31-17-7-8-34(24(26)27)21(17)23(33-25)32-20-14-4-3-13(9-14)19(20)22(28)36/h3-8,10-14,19-20,24H,9H2,1-2H3,(H2,28,36)(H2,30,31,32,33)/t13-,14+,19+,20-/m1/s1
AuxInfo	1/1/N:22,23,14,15,1,2,3,6,17,4,5,24,18,19,7,11,8,9,20,21,10,16,12,25,13,35,36,31,26,32,27,33,28,29,30,34/E:(1,2)(26,27)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1s5;s3;s4d7;d8;s2d4;s10;;;d14;;;s14s17;s15s17;s16s18;s19s20;;;s22s23;;d5;s8d13;d12s13;s6s10s25;s9s24s26;s16;s11s13;s12s21;d16;s25;s25;s1;s2;s3;s4;s5;s6;s14;s15;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s31;s31;s32;s33;/rC:.868,-.4979,0;;-4.4263,1.3093,0;.868,1.5137,0;2.6938,-.3126,0;-5.0171,.4936,0;1.736,-.0013,0;-3.468,.9994,0;1.736,1.0058,0;-3.4665,-.0077,0;0,1.0058,0;-2.5978,-.5142,0;-1.732,1.0008,0;-.3885,-4.2966,0;.2662,-3.5171,0;-3.2441,-4.051,0;-.4103,-3.627,0;-1.374,-4.1269,0;-.0759,-2.5583,0;-1.7341,-3.1665,0;-1.0794,-2.387,0;3.9539,1.9588,0;2.0518,2.5769,0;3.0029,2.2678,0;-4.7315,-1.2716,0;3.2858,.5022,0;-2.6008,1.4973,0;-1.7305,-.005,0;-4.4239,-.3201,0;2.6938,1.3168,0;-4.1133,-3.5565,0;-.8675,1.5033,0;-2.5963,-1.5142,0;-3.2378,-5.051,0;-5.683,-.964,0;-5.0391,-2.2231,0;.8677,-.9979,0;-.4327,-.2506,0;-4.5815,1.7846,0;.868,2.0137,0;2.8483,-.7881,0;-5.5171,.4928,0;-.2167,-4.7662,0;.7583,-3.6056,0;.0893,-3.6483,0;-.3022,-4.1152,0;-1.6928,-4.5121,0;.2457,-2.1754,0;-2.0566,-2.7844,0;-.91,-1.9165,0;4.1084,2.4343,0;3.7994,1.4833,0;4.4294,1.8043,0;1.8973,2.1014,0;2.2063,3.0524,0;1.5763,2.7314,0;3.1574,2.7434,0;-4.2557,-1.4254,0;-4.1164,-3.0565,0;-4.5447,-3.8092,0;-.8689,2.0033,0;-3.0289,-1.7649,0;
Duplicates	CHEMBL5193503
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193503.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193503.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193503.sdf