CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104983 (5177)

Formula C₂₃H₁₉BrN₆O

MW 475.35

InChIKey RVKYRDAVSOIYPT-ZFJUVRDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 4.7222

PSA 90.05

MR 126.524

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.15994

PM7_Total_Energy_ev -4714.09674

PM7_Electronic_Energy_ev -39689.07712

PM7_Dipole_Debye 5.66788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.579

PM7_LUMO_Energy_ev -1.32

PM7_COSMO_Area_square_ang 421.16

PM7_COSMO_Volue_cubic_ang 484.81

PM7_Electron_Affinity_ev 1.32

PM7_Ionization_Energy_ev 8.579

PM7_Energy_Gap_ev 7.259

PM7_Global_Hardness_ev 3.6295

PM7_Global_Softness_ev 0.27552004408320707

PM7_Chemical_Potential_ev -4.9495

PM7_Electronigativity_ev 4.9495

PM7_Back_Donation_Energy_ev -0.907375

PM7_Electrophilicity_ev 3.37478306240529

OPENEYE_Name 5-(3-bromophenyl)-7-[6-[(1~{R},4~{R},5~{R})-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridyl]pyrido[2,3-d]pyrimidin-4-amine

SMILES c1cc(cc(c1)Br)c2cc(nc3c2c(ncn3)N)c4ccc(nc4)N5CC6CC5CO6

Canonical_SMILES Brc1cccc(c1)c1cc(nc2c1c(N)ncn2)c1ccc(nc1)N1C[C@H]2C[C@@H]1CO2

InChI 1/C23H19BrN6O/c24-15-3-1-2-13(6-15)18-8-19(29-23-21(18)22(25)27-12-28-23)14-4-5-20(26-9-14)30-10-17-7-16(30)11-31-17/h1-6,8-9,12,16-17H,7,10-11H2,(H2,25,27,28,29)/f/h25H2

InChI_3D 1S/C23H19BrN6O/c24-15-3-1-2-13(6-15)18-8-19(29-23-21(18)22(25)27-12-28-23)14-4-5-20(26-9-14)30-10-17-7-16(30)11-31-17/h1-6,8-9,12,16-17H,7,10-11H2,(H2,25,27,28,29)/t16-,17-/m1/s1

AuxInfo 1/1/N:1,2,4,3,5,6,19,7,8,20,21,9,11,12,14,22,23,13,15,17,10,18,16,31,29,24,26,25,27,28,30/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOBrHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;;s2d6;s3d8;d7s10s11;d4s6;s7s12;d10;s5;s10;;;;s19s21;s19s20;s8d17;d9s16;s9d18;d15s16;s17s20s22;s18;s21s23;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s23;s29;s29;/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;4.5567,-2.8851,0;4.3525,-1.491,0;4.3479,-3.5217,0;3.4801,-3.0249,0;5.2367,-1.9954,0;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;5.2299,-3.0134,0;.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;5.0188,-3.0762,0;4.4911,-3.3808,0;4.0306,-1.1083,0;4.6727,-1.1069,0;4.6695,-3.9045,0;4.0273,-3.9055,0;3.0487,-3.2777,0;5.6699,-1.7458,0;-3.0399,2.7613,0;-2.1739,2.7613,0;

Duplicates CHEMBL104983

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104983.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104983.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104983.sdf

Formula	C₂₃H₁₉BrN₆O
MW	475.35
InChIKey	RVKYRDAVSOIYPT-ZFJUVRDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	4.7222
PSA	90.05
MR	126.524
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.15994
PM7_Total_Energy_ev	-4714.09674
PM7_Electronic_Energy_ev	-39689.07712
PM7_Dipole_Debye	5.66788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.579
PM7_LUMO_Energy_ev	-1.32
PM7_COSMO_Area_square_ang	421.16
PM7_COSMO_Volue_cubic_ang	484.81
PM7_Electron_Affinity_ev	1.32
PM7_Ionization_Energy_ev	8.579
PM7_Energy_Gap_ev	7.259
PM7_Global_Hardness_ev	3.6295
PM7_Global_Softness_ev	0.27552004408320707
PM7_Chemical_Potential_ev	-4.9495
PM7_Electronigativity_ev	4.9495
PM7_Back_Donation_Energy_ev	-0.907375
PM7_Electrophilicity_ev	3.37478306240529
OPENEYE_Name	5-(3-bromophenyl)-7-[6-[(1~{R},4~{R},5~{R})-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridyl]pyrido[2,3-d]pyrimidin-4-amine
SMILES	c1cc(cc(c1)Br)c2cc(nc3c2c(ncn3)N)c4ccc(nc4)N5CC6CC5CO6
Canonical_SMILES	Brc1cccc(c1)c1cc(nc2c1c(N)ncn2)c1ccc(nc1)N1C[C@H]2C[C@@H]1CO2
InChI	1/C23H19BrN6O/c24-15-3-1-2-13(6-15)18-8-19(29-23-21(18)22(25)27-12-28-23)14-4-5-20(26-9-14)30-10-17-7-16(30)11-31-17/h1-6,8-9,12,16-17H,7,10-11H2,(H2,25,27,28,29)/f/h25H2
InChI_3D	1S/C23H19BrN6O/c24-15-3-1-2-13(6-15)18-8-19(29-23-21(18)22(25)27-12-28-23)14-4-5-20(26-9-14)30-10-17-7-16(30)11-31-17/h1-6,8-9,12,16-17H,7,10-11H2,(H2,25,27,28,29)/t16-,17-/m1/s1
AuxInfo	1/1/N:1,2,4,3,5,6,19,7,8,20,21,9,11,12,14,22,23,13,15,17,10,18,16,31,29,24,26,25,27,28,30/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOBrHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;;s2d6;s3d8;d7s10s11;d4s6;s7s12;d10;s5;s10;;;;s19s21;s19s20;s8d17;d9s16;s9d18;d15s16;s17s20s22;s18;s21s23;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s23;s29;s29;/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;4.5567,-2.8851,0;4.3525,-1.491,0;4.3479,-3.5217,0;3.4801,-3.0249,0;5.2367,-1.9954,0;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;5.2299,-3.0134,0;.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;5.0188,-3.0762,0;4.4911,-3.3808,0;4.0306,-1.1083,0;4.6727,-1.1069,0;4.6695,-3.9045,0;4.0273,-3.9055,0;3.0487,-3.2777,0;5.6699,-1.7458,0;-3.0399,2.7613,0;-2.1739,2.7613,0;
Duplicates	CHEMBL104983
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104983.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104983.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104983.sdf