CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103812 (3925)

Formula C₂₇H₂₇BrN₈O₂

MW 575.47

InChIKey JVEQGRUHBGDFNY-XIPNIRHDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.1

logP 5.2915

PSA 124.53

MR 153.124

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.51924

PM7_Total_Energy_ev -5979.58499

PM7_Electronic_Energy_ev -53646.68042

PM7_Dipole_Debye 0.97089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.795

PM7_LUMO_Energy_ev -1.492

PM7_COSMO_Area_square_ang 529.39

PM7_COSMO_Volue_cubic_ang 606.29

PM7_Electron_Affinity_ev 1.492

PM7_Ionization_Energy_ev 8.795

PM7_Energy_Gap_ev 7.303

PM7_Global_Hardness_ev 3.6515

PM7_Global_Softness_ev 0.2738600575106121

PM7_Chemical_Potential_ev -5.1435

PM7_Electronigativity_ev 5.1435

PM7_Back_Donation_Energy_ev -0.912875

PM7_Electrophilicity_ev 3.6225650075311515

OPENEYE_Name 5-(3-bromophenyl)-7-[6-(4-tetrahydropyran-4-yloxyimino-1-piperidyl)pyridazin-3-yl]pyrido[2,3-d]pyrimidin-4-amine

SMILES c1cc(cc(c1)Br)c2cc(nc3c2c(ncn3)N)c4ccc(nn4)N5CCC(=NOC6CCOCC6)CC5

Canonical_SMILES Brc1cccc(c1)c1cc(nc2c1c(N)ncn2)c1ccc(nn1)N1CCC(=NOC2CCOCC2)CC1

InChI 1/C27H27BrN8O2/c28-18-3-1-2-17(14-18)21-15-23(32-27-25(21)26(29)30-16-31-27)22-4-5-24(34-33-22)36-10-6-19(7-11-36)35-38-20-8-12-37-13-9-20/h1-5,14-16,20H,6-13H2,(H2,29,30,31,32)/f/h29H2

InChI_3D 1S/C27H27BrN8O2/c28-18-3-1-2-17(14-18)21-15-23(32-27-25(21)26(29)30-16-31-27)22-4-5-24(34-33-22)36-10-6-19(7-11-36)35-38-20-8-12-37-13-9-20/h1-5,14-16,20H,6-13H2,(H2,29,30,31,32)

AuxInfo 1/1/N:1,2,3,4,5,19,20,21,22,23,24,25,26,6,7,8,10,12,18,27,11,13,14,16,9,17,15,38,35,29,28,30,31,32,33,34,36,37/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;s2d6;d7s9s10;d3s6;s4;s7s13;d9;s5;s9;;s18;s18;;;s19;s20;s21;s22;s21s22;d8s15;s8d17;d14s15;d13;d16s31;d18;s16s23s24;s17;s25s26;s27s33;s12;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s35;s35;/rC:-1.752,4.7592,0;-1.7449,3.7592,0;-.8835,5.2653,0;.8629,-1.5052,0;1.7288,-2.0054,0;-.0098,3.7664,0;-.0013,1.0057,0;-3.4748,-.0022,0;-1.739,1.0035,0;-.8783,3.2602,0;-.8736,1.5102,0;-.008,4.7715,0;.866,-.5001,0;;-1.7377,-.0022,0;2.5977,-1.5104,0;-2.6069,1.5113,0;5.1982,-3.027,0;4.3314,-3.5258,0;5.2055,-2.027,0;9.0784,-4.6876,0;8.7862,-2.9774,0;3.4631,-3.0194,0;4.3372,-1.5206,0;10.0692,-4.5184,0;9.7771,-2.8082,0;8.4419,-3.9163,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;1.7349,.0048,0;2.6008,-.5053,0;6.062,-3.5308,0;3.4616,-2.0142,0;-2.6069,2.5113,0;10.4236,-3.5778,0;6.9302,-3.0346,0;.8559,5.2751,0;-2.1864,5.0067,0;-2.1769,3.5074,0;-.887,5.7653,0;.4295,-1.7545,0;1.7273,-2.5054,0;.4235,3.5169,0;.4316,1.2558,0;-3.9075,-.2528,0;4.6518,-3.9096,0;4.0087,-3.9077,0;5.379,-1.5581,0;5.6973,-2.117,0;8.6435,-4.9345,0;9.2464,-5.1586,0;8.7884,-2.4774,0;8.2941,-2.8889,0;3.2909,-3.4888,0;2.9707,-2.9323,0;4.019,-1.1349,0;4.661,-1.1397,0;10.0656,-5.0184,0;10.5608,-4.6098,0;10.2105,-2.5588,0;9.6077,-2.3377,0;8.1181,-4.2973,0;-3.0399,2.7613,0;-2.1739,2.7613,0;

Duplicates CHEMBL103812

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103812.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103812.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103812.sdf

Formula	C₂₇H₂₇BrN₈O₂
MW	575.47
InChIKey	JVEQGRUHBGDFNY-XIPNIRHDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.1
logP	5.2915
PSA	124.53
MR	153.124
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.51924
PM7_Total_Energy_ev	-5979.58499
PM7_Electronic_Energy_ev	-53646.68042
PM7_Dipole_Debye	0.97089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.795
PM7_LUMO_Energy_ev	-1.492
PM7_COSMO_Area_square_ang	529.39
PM7_COSMO_Volue_cubic_ang	606.29
PM7_Electron_Affinity_ev	1.492
PM7_Ionization_Energy_ev	8.795
PM7_Energy_Gap_ev	7.303
PM7_Global_Hardness_ev	3.6515
PM7_Global_Softness_ev	0.2738600575106121
PM7_Chemical_Potential_ev	-5.1435
PM7_Electronigativity_ev	5.1435
PM7_Back_Donation_Energy_ev	-0.912875
PM7_Electrophilicity_ev	3.6225650075311515
OPENEYE_Name	5-(3-bromophenyl)-7-[6-(4-tetrahydropyran-4-yloxyimino-1-piperidyl)pyridazin-3-yl]pyrido[2,3-d]pyrimidin-4-amine
SMILES	c1cc(cc(c1)Br)c2cc(nc3c2c(ncn3)N)c4ccc(nn4)N5CCC(=NOC6CCOCC6)CC5
Canonical_SMILES	Brc1cccc(c1)c1cc(nc2c1c(N)ncn2)c1ccc(nn1)N1CCC(=NOC2CCOCC2)CC1
InChI	1/C27H27BrN8O2/c28-18-3-1-2-17(14-18)21-15-23(32-27-25(21)26(29)30-16-31-27)22-4-5-24(34-33-22)36-10-6-19(7-11-36)35-38-20-8-12-37-13-9-20/h1-5,14-16,20H,6-13H2,(H2,29,30,31,32)/f/h29H2
InChI_3D	1S/C27H27BrN8O2/c28-18-3-1-2-17(14-18)21-15-23(32-27-25(21)26(29)30-16-31-27)22-4-5-24(34-33-22)36-10-6-19(7-11-36)35-38-20-8-12-37-13-9-20/h1-5,14-16,20H,6-13H2,(H2,29,30,31,32)
AuxInfo	1/1/N:1,2,3,4,5,19,20,21,22,23,24,25,26,6,7,8,10,12,18,27,11,13,14,16,9,17,15,38,35,29,28,30,31,32,33,34,36,37/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;s2d6;d7s9s10;d3s6;s4;s7s13;d9;s5;s9;;s18;s18;;;s19;s20;s21;s22;s21s22;d8s15;s8d17;d14s15;d13;d16s31;d18;s16s23s24;s17;s25s26;s27s33;s12;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s35;s35;/rC:-1.752,4.7592,0;-1.7449,3.7592,0;-.8835,5.2653,0;.8629,-1.5052,0;1.7288,-2.0054,0;-.0098,3.7664,0;-.0013,1.0057,0;-3.4748,-.0022,0;-1.739,1.0035,0;-.8783,3.2602,0;-.8736,1.5102,0;-.008,4.7715,0;.866,-.5001,0;;-1.7377,-.0022,0;2.5977,-1.5104,0;-2.6069,1.5113,0;5.1982,-3.027,0;4.3314,-3.5258,0;5.2055,-2.027,0;9.0784,-4.6876,0;8.7862,-2.9774,0;3.4631,-3.0194,0;4.3372,-1.5206,0;10.0692,-4.5184,0;9.7771,-2.8082,0;8.4419,-3.9163,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;1.7349,.0048,0;2.6008,-.5053,0;6.062,-3.5308,0;3.4616,-2.0142,0;-2.6069,2.5113,0;10.4236,-3.5778,0;6.9302,-3.0346,0;.8559,5.2751,0;-2.1864,5.0067,0;-2.1769,3.5074,0;-.887,5.7653,0;.4295,-1.7545,0;1.7273,-2.5054,0;.4235,3.5169,0;.4316,1.2558,0;-3.9075,-.2528,0;4.6518,-3.9096,0;4.0087,-3.9077,0;5.379,-1.5581,0;5.6973,-2.117,0;8.6435,-4.9345,0;9.2464,-5.1586,0;8.7884,-2.4774,0;8.2941,-2.8889,0;3.2909,-3.4888,0;2.9707,-2.9323,0;4.019,-1.1349,0;4.661,-1.1397,0;10.0656,-5.0184,0;10.5608,-4.6098,0;10.2105,-2.5588,0;9.6077,-2.3377,0;8.1181,-4.2973,0;-3.0399,2.7613,0;-2.1739,2.7613,0;
Duplicates	CHEMBL103812
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103812.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103812.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103812.sdf