CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103909_s0 (4031)

Formula C₂₇H₂₅BrN₆O₃

MW 561.44

InChIKey CCOADJMPSXNLSS-XIPNIRHDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.04

logP 4.6391

PSA 127.35

MR 147.152

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.90195

PM7_Total_Energy_ev -5878.09457

PM7_Electronic_Energy_ev -52747.51422

PM7_Dipole_Debye 10.66945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.813

PM7_LUMO_Energy_ev -1.454

PM7_COSMO_Area_square_ang 495.84

PM7_COSMO_Volue_cubic_ang 584.71

PM7_Electron_Affinity_ev 1.454

PM7_Ionization_Energy_ev 8.813

PM7_Energy_Gap_ev 7.359

PM7_Global_Hardness_ev 3.6795

PM7_Global_Softness_ev 0.2717760565294198

PM7_Chemical_Potential_ev -5.1335

PM7_Electronigativity_ev 5.1335

PM7_Back_Donation_Energy_ev -0.919875

PM7_Electrophilicity_ev 3.5810330547628753

OPENEYE_Name (3~{S})-3-[1-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridyl]-4-hydroxy-4-piperidyl]tetrahydrofuran-2-one

SMILES c1cc(cc(c1)Br)c2cc(nc3c2c(ncn3)N)c4ccc(nc4)N5CCC(CC5)(C6C(=O)OCC6)O

Canonical_SMILES Brc1cccc(c1)c1cc(nc2c1c(N)ncn2)c1ccc(nc1)N1CCC(CC1)(O)[C@@H]1CCOC1=O

InChI 1/C27H25BrN6O3/c28-18-3-1-2-16(12-18)19-13-21(33-25-23(19)24(29)31-15-32-25)17-4-5-22(30-14-17)34-9-7-27(36,8-10-34)20-6-11-37-26(20)35/h1-5,12-15,20,36H,6-11H2,(H2,29,31,32,33)/f/h29H2

InChI_3D 1S/C27H25BrN6O3/c28-18-3-1-2-16(12-18)19-13-21(33-25-23(19)24(29)31-15-32-25)17-4-5-22(30-14-17)34-9-7-27(36,8-10-34)20-6-11-37-26(20)35/h1-5,12-15,20,36H,6-11H2,(H2,29,31,32,33)/t20-/m1/s1

AuxInfo 1/1/N:1,2,4,3,5,22,20,21,23,24,25,6,7,8,9,11,12,14,13,26,15,17,10,18,16,19,27,37,33,28,30,29,31,32,34,36,35/E:(7,8)(9,10)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;;s2d6;s3d8;d7s10s11;d4s6;s7s12;d10;s5;s10;;;;;s20;s21;s22;s19s22;s20s21s26;s8d17;d9s16;s9d18;d15s16;s17s23s24;s18;d19;s19s25;s27;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s33;s33;s36;/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;7.8647,-2.3114,0;4.3534,-3.5032,0;5.2144,-1.997,0;7.0123,-3.6862,0;3.4807,-3.0044,0;4.3418,-1.4981,0;7.9845,-3.9267,0;6.9382,-2.6874,0;5.2158,-2.997,0;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;8.1022,-1.34,0;8.5136,-3.0728,0;5.823,-4.6383,0;.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;4.6771,-3.8842,0;4.034,-3.8879,0;5.3839,-1.5266,0;5.707,-2.0826,0;6.9439,-4.1815,0;6.5125,-3.6704,0;3.3126,-3.4753,0;2.9876,-2.9216,0;4.0202,-1.1152,0;4.6623,-1.1143,0;8.4346,-4.1445,0;7.8146,-4.397,0;6.7992,-2.2071,0;-3.0399,2.7613,0;-2.1739,2.7613,0;5.5036,-5.023,0;

Duplicates CHEMBL103909_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103909_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103909_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103909_s0.sdf

Formula	C₂₇H₂₅BrN₆O₃
MW	561.44
InChIKey	CCOADJMPSXNLSS-XIPNIRHDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.04
logP	4.6391
PSA	127.35
MR	147.152
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.90195
PM7_Total_Energy_ev	-5878.09457
PM7_Electronic_Energy_ev	-52747.51422
PM7_Dipole_Debye	10.66945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.813
PM7_LUMO_Energy_ev	-1.454
PM7_COSMO_Area_square_ang	495.84
PM7_COSMO_Volue_cubic_ang	584.71
PM7_Electron_Affinity_ev	1.454
PM7_Ionization_Energy_ev	8.813
PM7_Energy_Gap_ev	7.359
PM7_Global_Hardness_ev	3.6795
PM7_Global_Softness_ev	0.2717760565294198
PM7_Chemical_Potential_ev	-5.1335
PM7_Electronigativity_ev	5.1335
PM7_Back_Donation_Energy_ev	-0.919875
PM7_Electrophilicity_ev	3.5810330547628753
OPENEYE_Name	(3~{S})-3-[1-[5-[4-amino-5-(3-bromophenyl)pyrido[2,3-d]pyrimidin-7-yl]-2-pyridyl]-4-hydroxy-4-piperidyl]tetrahydrofuran-2-one
SMILES	c1cc(cc(c1)Br)c2cc(nc3c2c(ncn3)N)c4ccc(nc4)N5CCC(CC5)(C6C(=O)OCC6)O
Canonical_SMILES	Brc1cccc(c1)c1cc(nc2c1c(N)ncn2)c1ccc(nc1)N1CCC(CC1)(O)[C@@H]1CCOC1=O
InChI	1/C27H25BrN6O3/c28-18-3-1-2-16(12-18)19-13-21(33-25-23(19)24(29)31-15-32-25)17-4-5-22(30-14-17)34-9-7-27(36,8-10-34)20-6-11-37-26(20)35/h1-5,12-15,20,36H,6-11H2,(H2,29,31,32,33)/f/h29H2
InChI_3D	1S/C27H25BrN6O3/c28-18-3-1-2-16(12-18)19-13-21(33-25-23(19)24(29)31-15-32-25)17-4-5-22(30-14-17)34-9-7-27(36,8-10-34)20-6-11-37-26(20)35/h1-5,12-15,20,36H,6-11H2,(H2,29,31,32,33)/t20-/m1/s1
AuxInfo	1/1/N:1,2,4,3,5,22,20,21,23,24,25,6,7,8,9,11,12,14,13,26,15,17,10,18,16,19,27,37,33,28,30,29,31,32,34,36,35/E:(7,8)(9,10)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;;s2d6;s3d8;d7s10s11;d4s6;s7s12;d10;s5;s10;;;;;s20;s21;s22;s19s22;s20s21s26;s8d17;d9s16;s9d18;d15s16;s17s23s24;s18;d19;s19s25;s27;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s33;s33;s36;/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;7.8647,-2.3114,0;4.3534,-3.5032,0;5.2144,-1.997,0;7.0123,-3.6862,0;3.4807,-3.0044,0;4.3418,-1.4981,0;7.9845,-3.9267,0;6.9382,-2.6874,0;5.2158,-2.997,0;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;8.1022,-1.34,0;8.5136,-3.0728,0;5.823,-4.6383,0;.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;4.6771,-3.8842,0;4.034,-3.8879,0;5.3839,-1.5266,0;5.707,-2.0826,0;6.9439,-4.1815,0;6.5125,-3.6704,0;3.3126,-3.4753,0;2.9876,-2.9216,0;4.0202,-1.1152,0;4.6623,-1.1143,0;8.4346,-4.1445,0;7.8146,-4.397,0;6.7992,-2.2071,0;-3.0399,2.7613,0;-2.1739,2.7613,0;5.5036,-5.023,0;
Duplicates	CHEMBL103909_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103909_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103909_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103909_s0.sdf