CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187851_p0 (2529790)

Formula C₂₃H₂₅FN₈O

MW 448.5

InChIKey DLGMVKDCPVVQJQ-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 4.5062

PSA 117.87

MR 129.027

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.62408

PM7_Total_Energy_ev -5410.09619

PM7_Electronic_Energy_ev -47534.03834

PM7_Dipole_Debye 3.01721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.231

PM7_LUMO_Energy_ev -0.704

PM7_COSMO_Area_square_ang 457.8

PM7_COSMO_Volue_cubic_ang 519.98

PM7_Electron_Affinity_ev 0.704

PM7_Ionization_Energy_ev 8.231

PM7_Energy_Gap_ev 7.527

PM7_Global_Hardness_ev 3.7635

PM7_Global_Softness_ev 0.26571011026969577

PM7_Chemical_Potential_ev -4.4675

PM7_Electronigativity_ev 4.4675

PM7_Back_Donation_Energy_ev -0.940875

PM7_Electrophilicity_ev 2.6515950910057127

OPENEYE_Name 4-[3-[1-(aminomethyl)propylidene]azetidin-1-yl]-6-fluoro-~{N}-methyl-2-(2-methylpyrimidin-5-yl)oxy-9~{H}-pyrimido[4,5-b]indol-8-amine

SMILES c1c2c3c(nc(nc3N4CC(=C(CC)CN)C4)Oc5cnc(nc5)C)[nH]c2c(cc1F)NC

Canonical_SMILES CCC(=C1CN(C1)c1nc(Oc2cnc(nc2)C)nc2c1c1cc(F)cc(c1[nH]2)NC)CN

InChI 1/C23H25FN8O/c1-4-13(7-25)14-10-32(11-14)22-19-17-5-15(24)6-18(26-3)20(17)29-21(19)30-23(31-22)33-16-8-27-12(2)28-9-16/h5-6,8-9,26H,4,7,10-11,25H2,1-3H3,(H,29,30,31)/f/h29H

InChI_3D 1S/C23H25FN8O/c1-4-13(7-25)14-10-32(11-14)22-19-17-5-15(24)6-18(26-3)20(17)29-21(19)30-23(31-22)33-16-8-27-12(2)28-9-16/h5-6,8-9,26H,4,7,10-11,25H2,1-3H3,(H,29,30,31)

AuxInfo 1/1/N:20,19,21,22,1,2,23,3,4,17,18,13,16,15,10,9,5,8,6,7,11,12,14,33,30,31,24,25,28,26,27,29,32/E:(8,9)(10,11)(27,28)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s5;s5;s2d7;d3s4;s1d2;d6;s6;;;;d15;s15;s15;s13;;;s16s20;s16;s3d13;d4s13;s11d14;d12s14;s7s11;s12s17s18;s23;s8s21;s9s14;s10;s1;s2;s3;s4;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s28;s30;s30;s31;/rC:-1.3124,-1.1604,0;;-7.205,1.409,0;-5.5508,1.9326,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-.6715,.7607,0;-6.2234,1.1927,0;-.3205,-.9605,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-6.8315,3.1031,0;-4.9434,.0258,0;-2.9134,-3.4476,0;-2.6075,-4.3997,0;-2.4565,-2.5582,0;-3.8028,-2.9907,0;-7.1306,4.0574,0;-3.9507,-5.8815,0;-1.0207,2.4572,0;-3.2791,-5.1406,0;-1.6301,-4.6108,0;-7.5138,2.3653,0;-5.85,2.8868,0;-4.2648,.7681,0;-4.6369,-.9329,0;-2.4768,1.1478,0;-3.3459,-2.1013,0;-.6526,-4.822,0;-.3563,1.7097,0;-5.9203,.2397,0;.3417,-1.7098,0;-1.4713,-1.6345,0;.49,.0996,0;-7.5412,1.039,0;-5.0625,1.825,0;-2.0118,-2.7866,0;-2.228,-2.1134,0;-4.2476,-2.7622,0;-4.0313,-3.4354,0;-7.6077,3.9078,0;-6.6535,4.2069,0;-7.2802,4.5345,0;-4.3212,-5.5457,0;-3.5802,-6.2173,0;-4.2865,-6.252,0;-1.3944,2.125,0;-1.3528,2.8309,0;-.6469,2.7894,0;-3.6496,-4.8048,0;-2.9087,-5.4764,0;-1.7357,-5.0995,0;-1.5245,-4.1221,0;-2.4775,1.6478,0;-.4997,-5.298,0;-.3168,-4.4515,0;.1334,1.8105,0;

Duplicates CHEMBL5187851_p0;CHEMBL5204282_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187851_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187851_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187851_p0.sdf

Formula	C₂₃H₂₅FN₈O
MW	448.5
InChIKey	DLGMVKDCPVVQJQ-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	4.5062
PSA	117.87
MR	129.027
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.62408
PM7_Total_Energy_ev	-5410.09619
PM7_Electronic_Energy_ev	-47534.03834
PM7_Dipole_Debye	3.01721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.231
PM7_LUMO_Energy_ev	-0.704
PM7_COSMO_Area_square_ang	457.8
PM7_COSMO_Volue_cubic_ang	519.98
PM7_Electron_Affinity_ev	0.704
PM7_Ionization_Energy_ev	8.231
PM7_Energy_Gap_ev	7.527
PM7_Global_Hardness_ev	3.7635
PM7_Global_Softness_ev	0.26571011026969577
PM7_Chemical_Potential_ev	-4.4675
PM7_Electronigativity_ev	4.4675
PM7_Back_Donation_Energy_ev	-0.940875
PM7_Electrophilicity_ev	2.6515950910057127
OPENEYE_Name	4-[3-[1-(aminomethyl)propylidene]azetidin-1-yl]-6-fluoro-~{N}-methyl-2-(2-methylpyrimidin-5-yl)oxy-9~{H}-pyrimido[4,5-b]indol-8-amine
SMILES	c1c2c3c(nc(nc3N4CC(=C(CC)CN)C4)Oc5cnc(nc5)C)[nH]c2c(cc1F)NC
Canonical_SMILES	CCC(=C1CN(C1)c1nc(Oc2cnc(nc2)C)nc2c1c1cc(F)cc(c1[nH]2)NC)CN
InChI	1/C23H25FN8O/c1-4-13(7-25)14-10-32(11-14)22-19-17-5-15(24)6-18(26-3)20(17)29-21(19)30-23(31-22)33-16-8-27-12(2)28-9-16/h5-6,8-9,26H,4,7,10-11,25H2,1-3H3,(H,29,30,31)/f/h29H
InChI_3D	1S/C23H25FN8O/c1-4-13(7-25)14-10-32(11-14)22-19-17-5-15(24)6-18(26-3)20(17)29-21(19)30-23(31-22)33-16-8-27-12(2)28-9-16/h5-6,8-9,26H,4,7,10-11,25H2,1-3H3,(H,29,30,31)
AuxInfo	1/1/N:20,19,21,22,1,2,23,3,4,17,18,13,16,15,10,9,5,8,6,7,11,12,14,33,30,31,24,25,28,26,27,29,32/E:(8,9)(10,11)(27,28)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s5;s5;s2d7;d3s4;s1d2;d6;s6;;;;d15;s15;s15;s13;;;s16s20;s16;s3d13;d4s13;s11d14;d12s14;s7s11;s12s17s18;s23;s8s21;s9s14;s10;s1;s2;s3;s4;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s28;s30;s30;s31;/rC:-1.3124,-1.1604,0;;-7.205,1.409,0;-5.5508,1.9326,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-.6715,.7607,0;-6.2234,1.1927,0;-.3205,-.9605,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-6.8315,3.1031,0;-4.9434,.0258,0;-2.9134,-3.4476,0;-2.6075,-4.3997,0;-2.4565,-2.5582,0;-3.8028,-2.9907,0;-7.1306,4.0574,0;-3.9507,-5.8815,0;-1.0207,2.4572,0;-3.2791,-5.1406,0;-1.6301,-4.6108,0;-7.5138,2.3653,0;-5.85,2.8868,0;-4.2648,.7681,0;-4.6369,-.9329,0;-2.4768,1.1478,0;-3.3459,-2.1013,0;-.6526,-4.822,0;-.3563,1.7097,0;-5.9203,.2397,0;.3417,-1.7098,0;-1.4713,-1.6345,0;.49,.0996,0;-7.5412,1.039,0;-5.0625,1.825,0;-2.0118,-2.7866,0;-2.228,-2.1134,0;-4.2476,-2.7622,0;-4.0313,-3.4354,0;-7.6077,3.9078,0;-6.6535,4.2069,0;-7.2802,4.5345,0;-4.3212,-5.5457,0;-3.5802,-6.2173,0;-4.2865,-6.252,0;-1.3944,2.125,0;-1.3528,2.8309,0;-.6469,2.7894,0;-3.6496,-4.8048,0;-2.9087,-5.4764,0;-1.7357,-5.0995,0;-1.5245,-4.1221,0;-2.4775,1.6478,0;-.4997,-5.298,0;-.3168,-4.4515,0;.1334,1.8105,0;
Duplicates	CHEMBL5187851_p0;CHEMBL5204282_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187851_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187851_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187851_p0.sdf