CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187031_p0 (2528911)

Formula C₂₃H₂₄F₂N₈O

MW 466.5

InChIKey OUFIWSQTBSCHGX-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

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 1.91

logP 4.6453

PSA 117.87

MR 128.985

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.35287

PM7_Total_Energy_ev -5861.92226

PM7_Electronic_Energy_ev -51070.58689

PM7_Dipole_Debye 4.12308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.309

PM7_LUMO_Energy_ev -0.852

PM7_COSMO_Area_square_ang 460.23

PM7_COSMO_Volue_cubic_ang 528.58

PM7_Electron_Affinity_ev 0.852

PM7_Ionization_Energy_ev 8.309

PM7_Energy_Gap_ev 7.457

PM7_Global_Hardness_ev 3.7285

PM7_Global_Softness_ev 0.2682043717312592

PM7_Chemical_Potential_ev -4.5805

PM7_Electronigativity_ev 4.5805

PM7_Back_Donation_Energy_ev -0.932125

PM7_Electrophilicity_ev 2.813595313128604

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

SMILES c1c(c2c(c3c([nH]2)nc(nc3N4CC(=C(CC)CN)C4)Oc5cnc(nc5)C)c(c1F)F)NC

Canonical_SMILES CCC(=C1CN(C1)c1nc(Oc2cnc(nc2)C)nc2c1c1c(F)c(F)cc(c1[nH]2)NC)CN

InChI 1/C23H24F2N8O/c1-4-12(6-26)13-9-33(10-13)22-18-17-19(25)15(24)5-16(27-3)20(17)30-21(18)31-23(32-22)34-14-7-28-11(2)29-8-14/h5,7-8,27H,4,6,9-10,26H2,1-3H3,(H,30,31,32)/f/h30H

InChI_3D 1S/C23H24F2N8O/c1-4-12(6-26)13-9-33(10-13)22-18-17-19(25)15(24)5-16(27-3)20(17)30-21(18)31-23(32-22)34-14-7-28-11(2)29-8-14/h5,7-8,27H,4,6,9-10,26H2,1-3H3,(H,30,31,32)

AuxInfo 1/1/N:20,19,21,22,1,23,2,3,17,18,13,16,15,8,9,7,4,5,10,6,11,12,14,33,34,30,31,24,25,28,26,27,29,32/E:(7,8)(9,10)(28,29)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;d4;d1s6;d2s3;s1;s4d9;d5;s5;;;;d15;s15;s15;s13;;;s16s20;s16;s2d13;d3s13;s11d14;d12s14;s6s11;s12s17s18;s23;s7s21;s8s14;s9;s10;s1;s2;s3;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s28;s30;s30;s31;/rC:;-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;-1.3124,-1.1604,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-6.8315,3.1031,0;-4.9434,.0258,0;-2.684,-4.1616,0;-2.3781,-5.1137,0;-2.2271,-3.2722,0;-3.5734,-3.7048,0;-7.1306,4.0574,0;-3.7213,-6.5956,0;-1.0207,2.4572,0;-3.0497,-5.8546,0;-1.4007,-5.3249,0;-7.5138,2.3653,0;-5.85,2.8868,0;-4.2648,.7681,0;-4.6369,-.9329,0;-2.4768,1.1478,0;-3.1165,-2.8153,0;-.4232,-5.536,0;-.3563,1.7097,0;-5.9203,.2397,0;.3417,-1.7098,0;-1.6302,-2.1086,0;.49,.0996,0;-7.5412,1.039,0;-5.0625,1.825,0;-1.7824,-3.5007,0;-1.9986,-2.8275,0;-4.0182,-3.4763,0;-3.8019,-4.1495,0;-7.6077,3.9078,0;-6.6535,4.2069,0;-7.2802,4.5345,0;-4.0918,-6.2598,0;-3.3508,-6.9314,0;-4.0571,-6.966,0;-1.3944,2.125,0;-1.3528,2.8309,0;-.6469,2.7894,0;-3.4202,-5.5189,0;-2.6793,-6.1904,0;-1.5063,-5.8136,0;-1.2951,-4.8361,0;-2.4775,1.6478,0;-.2703,-6.0121,0;-.0874,-5.1656,0;.1334,1.8105,0;

Duplicates CHEMBL5187031_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187031_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187031_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187031_p0.sdf

Formula	C₂₃H₂₄F₂N₈O
MW	466.5
InChIKey	OUFIWSQTBSCHGX-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
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	1.91
logP	4.6453
PSA	117.87
MR	128.985
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.35287
PM7_Total_Energy_ev	-5861.92226
PM7_Electronic_Energy_ev	-51070.58689
PM7_Dipole_Debye	4.12308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.309
PM7_LUMO_Energy_ev	-0.852
PM7_COSMO_Area_square_ang	460.23
PM7_COSMO_Volue_cubic_ang	528.58
PM7_Electron_Affinity_ev	0.852
PM7_Ionization_Energy_ev	8.309
PM7_Energy_Gap_ev	7.457
PM7_Global_Hardness_ev	3.7285
PM7_Global_Softness_ev	0.2682043717312592
PM7_Chemical_Potential_ev	-4.5805
PM7_Electronigativity_ev	4.5805
PM7_Back_Donation_Energy_ev	-0.932125
PM7_Electrophilicity_ev	2.813595313128604
OPENEYE_Name	4-[3-[1-(aminomethyl)propylidene]azetidin-1-yl]-5,6-difluoro-~{N}-methyl-2-(2-methylpyrimidin-5-yl)oxy-9~{H}-pyrimido[4,5-b]indol-8-amine
SMILES	c1c(c2c(c3c([nH]2)nc(nc3N4CC(=C(CC)CN)C4)Oc5cnc(nc5)C)c(c1F)F)NC
Canonical_SMILES	CCC(=C1CN(C1)c1nc(Oc2cnc(nc2)C)nc2c1c1c(F)c(F)cc(c1[nH]2)NC)CN
InChI	1/C23H24F2N8O/c1-4-12(6-26)13-9-33(10-13)22-18-17-19(25)15(24)5-16(27-3)20(17)30-21(18)31-23(32-22)34-14-7-28-11(2)29-8-14/h5,7-8,27H,4,6,9-10,26H2,1-3H3,(H,30,31,32)/f/h30H
InChI_3D	1S/C23H24F2N8O/c1-4-12(6-26)13-9-33(10-13)22-18-17-19(25)15(24)5-16(27-3)20(17)30-21(18)31-23(32-22)34-14-7-28-11(2)29-8-14/h5,7-8,27H,4,6,9-10,26H2,1-3H3,(H,30,31,32)
AuxInfo	1/1/N:20,19,21,22,1,23,2,3,17,18,13,16,15,8,9,7,4,5,10,6,11,12,14,33,34,30,31,24,25,28,26,27,29,32/E:(7,8)(9,10)(28,29)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;d4;d1s6;d2s3;s1;s4d9;d5;s5;;;;d15;s15;s15;s13;;;s16s20;s16;s2d13;d3s13;s11d14;d12s14;s6s11;s12s17s18;s23;s7s21;s8s14;s9;s10;s1;s2;s3;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s28;s30;s30;s31;/rC:;-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;-1.3124,-1.1604,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-6.8315,3.1031,0;-4.9434,.0258,0;-2.684,-4.1616,0;-2.3781,-5.1137,0;-2.2271,-3.2722,0;-3.5734,-3.7048,0;-7.1306,4.0574,0;-3.7213,-6.5956,0;-1.0207,2.4572,0;-3.0497,-5.8546,0;-1.4007,-5.3249,0;-7.5138,2.3653,0;-5.85,2.8868,0;-4.2648,.7681,0;-4.6369,-.9329,0;-2.4768,1.1478,0;-3.1165,-2.8153,0;-.4232,-5.536,0;-.3563,1.7097,0;-5.9203,.2397,0;.3417,-1.7098,0;-1.6302,-2.1086,0;.49,.0996,0;-7.5412,1.039,0;-5.0625,1.825,0;-1.7824,-3.5007,0;-1.9986,-2.8275,0;-4.0182,-3.4763,0;-3.8019,-4.1495,0;-7.6077,3.9078,0;-6.6535,4.2069,0;-7.2802,4.5345,0;-4.0918,-6.2598,0;-3.3508,-6.9314,0;-4.0571,-6.966,0;-1.3944,2.125,0;-1.3528,2.8309,0;-.6469,2.7894,0;-3.4202,-5.5189,0;-2.6793,-6.1904,0;-1.5063,-5.8136,0;-1.2951,-4.8361,0;-2.4775,1.6478,0;-.2703,-6.0121,0;-.0874,-5.1656,0;.1334,1.8105,0;
Duplicates	CHEMBL5187031_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187031_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187031_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187031_p0.sdf