CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102712 (2836)

Formula C₂₅H₂₃BrN₆O₂

MW 519.4

InChIKey FLRSHKTUSYIIPX-XRJCTRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 62

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.59

logP 5.088

PSA 99.28

MR 137.261

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.67789

PM7_Total_Energy_ev -5309.58944

PM7_Electronic_Energy_ev -46353.70756

PM7_Dipole_Debye 6.01905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev -1.373

PM7_COSMO_Area_square_ang 461.91

PM7_COSMO_Volue_cubic_ang 538.28

PM7_Electron_Affinity_ev 1.373

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 7.267

PM7_Global_Hardness_ev 3.6335

PM7_Global_Softness_ev 0.27521673317737716

PM7_Chemical_Potential_ev -5.0065

PM7_Electronigativity_ev 5.0065

PM7_Back_Donation_Energy_ev -0.908375

PM7_Electrophilicity_ev 3.449159522498968

OPENEYE_Name 5-(3-bromophenyl)-7-[6-(1,3-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridyl]pyrido[2,3-d]pyrimidin-4-amine

SMILES c1cc(cc(c1)Br)c2cc(nc3c2c(ncn3)N)c4ccc(nc4)N5CCC6(CC5)COCO6

Canonical_SMILES Brc1cccc(c1)c1cc(nc2c1c(N)ncn2)c1ccc(nc1)N1CCC2(CC1)COCO2

InChI 1/C25H23BrN6O2/c26-18-3-1-2-16(10-18)19-11-20(31-24-22(19)23(27)29-14-30-24)17-4-5-21(28-12-17)32-8-6-25(7-9-32)13-33-15-34-25/h1-5,10-12,14H,6-9,13,15H2,(H2,27,29,30,31)/f/h27H2

InChI_3D 1S/C25H23BrN6O2/c26-18-3-1-2-16(10-18)19-11-20(31-24-22(19)23(27)29-14-30-24)17-4-5-21(28-12-17)32-8-6-25(7-9-32)13-33-15-34-25/h1-5,10-12,14H,6-9,13,15H2,(H2,27,29,30,31)

AuxInfo 1/1/N:1,2,4,3,5,19,20,21,22,6,7,8,23,9,24,11,12,14,13,15,17,10,18,16,25,34,31,26,28,27,29,30,32,33/E:(6,7)(8,9)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOBrHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;;s2d6;s3d8;d7s10s11;d4s6;s7s12;d10;s5;s10;;;s19;s20;;;s19s20s23;s8d17;d9s16;s9d18;d15s16;s17s21s22;s18;s23s24;s24s25;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s31;s31;/rC:-1.752,4.7592,0;-1.7449,3.7592,0;1.7328,-.0014,0;-.8835,5.2653,0;2.601,-.4978,0;-.0098,3.7664,0;-.0013,1.0057,0;.8673,-1.5053,0;-3.4748,-.0022,0;-1.739,1.0035,0;-.8783,3.2602,0;.866,-.5001,0;-.8736,1.5102,0;-.008,4.7715,0;;-1.7377,-.0022,0;2.6023,-1.503,0;-2.6069,1.5113,0;4.3535,-3.5075,0;5.2209,-1.9949,0;3.4782,-3.0055,0;4.3456,-1.493,0;6.1387,-2.5907,0;6.3221,-4.2129,0;5.22,-3.0083,0;1.7355,-2.0118,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;3.4705,-1.9993,0;-2.6069,2.5113,0;6.8197,-3.3352,0;5.3336,-4.011,0;.8559,5.2751,0;-2.1864,5.0067,0;-2.1769,3.5074,0;1.7321,.4986,0;-.887,5.7653,0;3.0333,-.2466,0;.4235,3.5169,0;.4316,1.2558,0;.4339,-1.7546,0;-3.9075,-.2528,0;4.675,-3.8904,0;4.0327,-3.891,0;5.3912,-1.5248,0;5.7134,-2.0816,0;3.3093,-3.4761,0;2.9853,-2.9217,0;4.0237,-1.1104,0;4.6662,-1.1092,0;5.8853,-2.1596,0;6.5409,-2.2936,0;6.7805,-4.4127,0;6.1714,-4.6897,0;-3.0399,2.7613,0;-2.1739,2.7613,0;

Duplicates CHEMBL102712

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102712.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102712.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102712.sdf

Formula	C₂₅H₂₃BrN₆O₂
MW	519.4
InChIKey	FLRSHKTUSYIIPX-XRJCTRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	62
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.59
logP	5.088
PSA	99.28
MR	137.261
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.67789
PM7_Total_Energy_ev	-5309.58944
PM7_Electronic_Energy_ev	-46353.70756
PM7_Dipole_Debye	6.01905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	-1.373
PM7_COSMO_Area_square_ang	461.91
PM7_COSMO_Volue_cubic_ang	538.28
PM7_Electron_Affinity_ev	1.373
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	7.267
PM7_Global_Hardness_ev	3.6335
PM7_Global_Softness_ev	0.27521673317737716
PM7_Chemical_Potential_ev	-5.0065
PM7_Electronigativity_ev	5.0065
PM7_Back_Donation_Energy_ev	-0.908375
PM7_Electrophilicity_ev	3.449159522498968
OPENEYE_Name	5-(3-bromophenyl)-7-[6-(1,3-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridyl]pyrido[2,3-d]pyrimidin-4-amine
SMILES	c1cc(cc(c1)Br)c2cc(nc3c2c(ncn3)N)c4ccc(nc4)N5CCC6(CC5)COCO6
Canonical_SMILES	Brc1cccc(c1)c1cc(nc2c1c(N)ncn2)c1ccc(nc1)N1CCC2(CC1)COCO2
InChI	1/C25H23BrN6O2/c26-18-3-1-2-16(10-18)19-11-20(31-24-22(19)23(27)29-14-30-24)17-4-5-21(28-12-17)32-8-6-25(7-9-32)13-33-15-34-25/h1-5,10-12,14H,6-9,13,15H2,(H2,27,29,30,31)/f/h27H2
InChI_3D	1S/C25H23BrN6O2/c26-18-3-1-2-16(10-18)19-11-20(31-24-22(19)23(27)29-14-30-24)17-4-5-21(28-12-17)32-8-6-25(7-9-32)13-33-15-34-25/h1-5,10-12,14H,6-9,13,15H2,(H2,27,29,30,31)
AuxInfo	1/1/N:1,2,4,3,5,19,20,21,22,6,7,8,23,9,24,11,12,14,13,15,17,10,18,16,25,34,31,26,28,27,29,30,32,33/E:(6,7)(8,9)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOBrHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;;s2d6;s3d8;d7s10s11;d4s6;s7s12;d10;s5;s10;;;s19;s20;;;s19s20s23;s8d17;d9s16;s9d18;d15s16;s17s21s22;s18;s23s24;s24s25;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s31;s31;/rC:-1.752,4.7592,0;-1.7449,3.7592,0;1.7328,-.0014,0;-.8835,5.2653,0;2.601,-.4978,0;-.0098,3.7664,0;-.0013,1.0057,0;.8673,-1.5053,0;-3.4748,-.0022,0;-1.739,1.0035,0;-.8783,3.2602,0;.866,-.5001,0;-.8736,1.5102,0;-.008,4.7715,0;;-1.7377,-.0022,0;2.6023,-1.503,0;-2.6069,1.5113,0;4.3535,-3.5075,0;5.2209,-1.9949,0;3.4782,-3.0055,0;4.3456,-1.493,0;6.1387,-2.5907,0;6.3221,-4.2129,0;5.22,-3.0083,0;1.7355,-2.0118,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;3.4705,-1.9993,0;-2.6069,2.5113,0;6.8197,-3.3352,0;5.3336,-4.011,0;.8559,5.2751,0;-2.1864,5.0067,0;-2.1769,3.5074,0;1.7321,.4986,0;-.887,5.7653,0;3.0333,-.2466,0;.4235,3.5169,0;.4316,1.2558,0;.4339,-1.7546,0;-3.9075,-.2528,0;4.675,-3.8904,0;4.0327,-3.891,0;5.3912,-1.5248,0;5.7134,-2.0816,0;3.3093,-3.4761,0;2.9853,-2.9217,0;4.0237,-1.1104,0;4.6662,-1.1092,0;5.8853,-2.1596,0;6.5409,-2.2936,0;6.7805,-4.4127,0;6.1714,-4.6897,0;-3.0399,2.7613,0;-2.1739,2.7613,0;
Duplicates	CHEMBL102712
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102712.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102712.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102712.sdf