CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198907_p0 (2541859)

Formula C₂₄H₂₆FN₉O

MW 475.53

InChIKey RRFAHEOURMYQSU-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 4.0392

PSA 137.74

MR 136.725

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.59027

PM7_Total_Energy_ev -5733.13416

PM7_Electronic_Energy_ev -50716.52895

PM7_Dipole_Debye 4.87942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.356

PM7_LUMO_Energy_ev -1.214

PM7_COSMO_Area_square_ang 490.17

PM7_COSMO_Volue_cubic_ang 549.05

PM7_Electron_Affinity_ev 1.214

PM7_Ionization_Energy_ev 8.356

PM7_Energy_Gap_ev 7.142

PM7_Global_Hardness_ev 3.571

PM7_Global_Softness_ev 0.2800336040324839

PM7_Chemical_Potential_ev -4.785

PM7_Electronigativity_ev 4.785

PM7_Back_Donation_Energy_ev -0.89275

PM7_Electrophilicity_ev 3.205856202744329

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

SMILES c1c2c3c(nc(nc3N4CC(=C(CC)CN)C4)C(=O)Nc5cnc(nc5)C)[nH]c2c(cc1F)NC

Canonical_SMILES CCC(=C1CN(C1)c1nc(nc2c1c1cc(F)cc(c1[nH]2)NC)C(=O)Nc1cnc(nc1)C)CN

InChI 1/C24H26FN9O/c1-4-13(7-26)14-10-34(11-14)23-19-17-5-15(25)6-18(27-3)20(17)31-21(19)32-22(33-23)24(35)30-16-8-28-12(2)29-9-16/h5-6,8-9,27H,4,7,10-11,26H2,1-3H3,(H,30,35)(H,31,32,33)/f/h30-31H

InChI_3D 1S/C24H26FN9O/c1-4-13(7-26)14-10-34(11-14)23-19-17-5-15(25)6-18(27-3)20(17)31-21(19)32-22(33-23)24(35)30-16-8-28-12(2)29-9-16/h5-6,8-9,27H,4,7,10-11,26H2,1-3H3,(H,30,35)(H,31,32,33)

AuxInfo 1/1/N:21,20,22,23,1,2,24,3,4,18,19,14,17,15,10,9,5,8,6,7,11,13,12,16,35,31,33,25,26,32,29,27,28,30,34/E:(8,9)(10,11)(28,29)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s5;s5;s2d7;d3s4;s1d2;d6;s6;;;;s13;d15;s15;s15;s14;;;s17s21;s17;s3d14;d4s14;s11d13;d12s13;s7s11;s12s18s19;s24;s9s16;s8s22;d16;s10;s1;s2;s3;s4;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;s31;s31;s32;s33;/rC:-1.3124,-1.1604,0;;-8.2489,-1.0272,0;-7.8753,.6671,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-.6715,.7607,0;-7.5708,-.2854,0;-.3205,-.9605,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-4.9434,.0258,0;-9.5294,.1432,0;-2.9134,-3.4476,0;-5.9203,.2397,0;-2.6075,-4.3997,0;-2.4565,-2.5582,0;-3.8028,-2.9907,0;-10.5053,.3613,0;-3.9507,-5.8815,0;-1.0207,2.4572,0;-3.2791,-5.1406,0;-1.6301,-4.6108,0;-9.2316,-.8166,0;-8.8512,.8851,0;-4.2648,.7681,0;-4.6369,-.9329,0;-2.4768,1.1478,0;-3.3459,-2.1013,0;-.6526,-4.822,0;-6.5939,-.4993,0;-.3563,1.7097,0;-6.2234,1.1927,0;.3417,-1.7098,0;-1.4713,-1.6345,0;.49,.0996,0;-8.0966,-1.5035,0;-7.5379,1.0362,0;-2.0118,-2.7866,0;-2.228,-2.1134,0;-4.2476,-2.7622,0;-4.0313,-3.4354,0;-10.6143,-.1266,0;-10.3963,.8493,0;-10.9933,.4704,0;-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;-6.4424,-.9758,0;.1334,1.8105,0;

Duplicates CHEMBL5198907_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198907_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198907_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198907_p0.sdf

Formula	C₂₄H₂₆FN₉O
MW	475.53
InChIKey	RRFAHEOURMYQSU-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	4.0392
PSA	137.74
MR	136.725
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.59027
PM7_Total_Energy_ev	-5733.13416
PM7_Electronic_Energy_ev	-50716.52895
PM7_Dipole_Debye	4.87942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.356
PM7_LUMO_Energy_ev	-1.214
PM7_COSMO_Area_square_ang	490.17
PM7_COSMO_Volue_cubic_ang	549.05
PM7_Electron_Affinity_ev	1.214
PM7_Ionization_Energy_ev	8.356
PM7_Energy_Gap_ev	7.142
PM7_Global_Hardness_ev	3.571
PM7_Global_Softness_ev	0.2800336040324839
PM7_Chemical_Potential_ev	-4.785
PM7_Electronigativity_ev	4.785
PM7_Back_Donation_Energy_ev	-0.89275
PM7_Electrophilicity_ev	3.205856202744329
OPENEYE_Name	4-[3-[1-(aminomethyl)propylidene]azetidin-1-yl]-6-fluoro-8-(methylamino)-~{N}-(2-methylpyrimidin-5-yl)-9~{H}-pyrimido[4,5-b]indole-2-carboxamide
SMILES	c1c2c3c(nc(nc3N4CC(=C(CC)CN)C4)C(=O)Nc5cnc(nc5)C)[nH]c2c(cc1F)NC
Canonical_SMILES	CCC(=C1CN(C1)c1nc(nc2c1c1cc(F)cc(c1[nH]2)NC)C(=O)Nc1cnc(nc1)C)CN
InChI	1/C24H26FN9O/c1-4-13(7-26)14-10-34(11-14)23-19-17-5-15(25)6-18(27-3)20(17)31-21(19)32-22(33-23)24(35)30-16-8-28-12(2)29-9-16/h5-6,8-9,27H,4,7,10-11,26H2,1-3H3,(H,30,35)(H,31,32,33)/f/h30-31H
InChI_3D	1S/C24H26FN9O/c1-4-13(7-26)14-10-34(11-14)23-19-17-5-15(25)6-18(27-3)20(17)31-21(19)32-22(33-23)24(35)30-16-8-28-12(2)29-9-16/h5-6,8-9,27H,4,7,10-11,26H2,1-3H3,(H,30,35)(H,31,32,33)
AuxInfo	1/1/N:21,20,22,23,1,2,24,3,4,18,19,14,17,15,10,9,5,8,6,7,11,13,12,16,35,31,33,25,26,32,29,27,28,30,34/E:(8,9)(10,11)(28,29)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s5;s5;s2d7;d3s4;s1d2;d6;s6;;;;s13;d15;s15;s15;s14;;;s17s21;s17;s3d14;d4s14;s11d13;d12s13;s7s11;s12s18s19;s24;s9s16;s8s22;d16;s10;s1;s2;s3;s4;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;s31;s31;s32;s33;/rC:-1.3124,-1.1604,0;;-8.2489,-1.0272,0;-7.8753,.6671,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-.6715,.7607,0;-7.5708,-.2854,0;-.3205,-.9605,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-4.9434,.0258,0;-9.5294,.1432,0;-2.9134,-3.4476,0;-5.9203,.2397,0;-2.6075,-4.3997,0;-2.4565,-2.5582,0;-3.8028,-2.9907,0;-10.5053,.3613,0;-3.9507,-5.8815,0;-1.0207,2.4572,0;-3.2791,-5.1406,0;-1.6301,-4.6108,0;-9.2316,-.8166,0;-8.8512,.8851,0;-4.2648,.7681,0;-4.6369,-.9329,0;-2.4768,1.1478,0;-3.3459,-2.1013,0;-.6526,-4.822,0;-6.5939,-.4993,0;-.3563,1.7097,0;-6.2234,1.1927,0;.3417,-1.7098,0;-1.4713,-1.6345,0;.49,.0996,0;-8.0966,-1.5035,0;-7.5379,1.0362,0;-2.0118,-2.7866,0;-2.228,-2.1134,0;-4.2476,-2.7622,0;-4.0313,-3.4354,0;-10.6143,-.1266,0;-10.3963,.8493,0;-10.9933,.4704,0;-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;-6.4424,-.9758,0;.1334,1.8105,0;
Duplicates	CHEMBL5198907_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198907_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198907_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198907_p0.sdf