CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198806_p0 (2541742)

Formula C₂₃H₂₅FN₈S

MW 464.56

InChIKey NQXQHMHDFRJOPJ-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 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 4.8651

PSA 133.94

MR 133.076

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.35002

PM7_Total_Energy_ev -5292.36694

PM7_Electronic_Energy_ev -47314.512

PM7_Dipole_Debye 2.05787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.094

PM7_LUMO_Energy_ev -0.806

PM7_COSMO_Area_square_ang 457.07

PM7_COSMO_Volue_cubic_ang 542.15

PM7_Electron_Affinity_ev 0.806

PM7_Ionization_Energy_ev 8.094

PM7_Energy_Gap_ev 7.288

PM7_Global_Hardness_ev 3.644

PM7_Global_Softness_ev 0.27442371020856204

PM7_Chemical_Potential_ev -4.45

PM7_Electronigativity_ev 4.45

PM7_Back_Donation_Energy_ev -0.911

PM7_Electrophilicity_ev 2.7171377607025247

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

SMILES c1c2c3c(nc(nc3N4CC(=C(CC)CN)C4)Sc5cnc(nc5)C)[nH]c2c(cc1F)NC

Canonical_SMILES CCC(=C1CN(C1)c1nc(Sc2cnc(nc2)C)nc2c1c1cc(F)cc(c1[nH]2)NC)CN

InChI 1/C23H25FN8S/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/C23H25FN8S/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:20,19,21,22,1,2,23,3,4,17,18,13,16,15,9,10,5,8,6,7,11,12,14,32,30,31,24,25,28,26,27,29,33/E:(8,9)(10,11)(27,28)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s5;s5;s2d7;s1d2;d3s4;d6;s6;;;;d15;s15;s15;s13;;;s16s20;s16;s3d13;d4s13;s11d14;d12s14;s7s11;s12s17s18;s23;s8s21;s9;s10s14;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;-.3205,-.9605,0;-6.2234,1.1927,0;-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;.3417,-1.7098,0;-5.9203,.2397,0;-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 CHEMBL5198806_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198806_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198806_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198806_p0.sdf

Formula	C₂₃H₂₅FN₈S
MW	464.56
InChIKey	NQXQHMHDFRJOPJ-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	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	4.8651
PSA	133.94
MR	133.076
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.35002
PM7_Total_Energy_ev	-5292.36694
PM7_Electronic_Energy_ev	-47314.512
PM7_Dipole_Debye	2.05787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.094
PM7_LUMO_Energy_ev	-0.806
PM7_COSMO_Area_square_ang	457.07
PM7_COSMO_Volue_cubic_ang	542.15
PM7_Electron_Affinity_ev	0.806
PM7_Ionization_Energy_ev	8.094
PM7_Energy_Gap_ev	7.288
PM7_Global_Hardness_ev	3.644
PM7_Global_Softness_ev	0.27442371020856204
PM7_Chemical_Potential_ev	-4.45
PM7_Electronigativity_ev	4.45
PM7_Back_Donation_Energy_ev	-0.911
PM7_Electrophilicity_ev	2.7171377607025247
OPENEYE_Name	4-[3-[1-(aminomethyl)propylidene]azetidin-1-yl]-6-fluoro-~{N}-methyl-2-(2-methylpyrimidin-5-yl)sulfanyl-9~{H}-pyrimido[4,5-b]indol-8-amine
SMILES	c1c2c3c(nc(nc3N4CC(=C(CC)CN)C4)Sc5cnc(nc5)C)[nH]c2c(cc1F)NC
Canonical_SMILES	CCC(=C1CN(C1)c1nc(Sc2cnc(nc2)C)nc2c1c1cc(F)cc(c1[nH]2)NC)CN
InChI	1/C23H25FN8S/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/C23H25FN8S/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:20,19,21,22,1,2,23,3,4,17,18,13,16,15,9,10,5,8,6,7,11,12,14,32,30,31,24,25,28,26,27,29,33/E:(8,9)(10,11)(27,28)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s5;s5;s2d7;s1d2;d3s4;d6;s6;;;;d15;s15;s15;s13;;;s16s20;s16;s3d13;d4s13;s11d14;d12s14;s7s11;s12s17s18;s23;s8s21;s9;s10s14;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;-.3205,-.9605,0;-6.2234,1.1927,0;-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;.3417,-1.7098,0;-5.9203,.2397,0;-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	CHEMBL5198806_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198806_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198806_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198806_p0.sdf