CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102989 (3094)

Formula C₂₅H₂₆BrN₇O₂

MW 536.43

InChIKey GMASAALAZJGHIP-XRJCTRHONA-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 3

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.3

logP 4.7699

PSA 112.17

MR 141.939

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.82211

PM7_Total_Energy_ev -5534.95793

PM7_Electronic_Energy_ev -49307.40567

PM7_Dipole_Debye 3.31257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev -1.397

PM7_COSMO_Area_square_ang 505.62

PM7_COSMO_Volue_cubic_ang 570.9

PM7_Electron_Affinity_ev 1.397

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 7.243

PM7_Global_Hardness_ev 3.6215

PM7_Global_Softness_ev 0.2761286759629988

PM7_Chemical_Potential_ev -5.0185

PM7_Electronigativity_ev 5.0185

PM7_Back_Donation_Energy_ev -0.905375

PM7_Electrophilicity_ev 3.477197604583736

OPENEYE_Name 5-(3-bromophenyl)-7-[6-[(3~{R},4~{S})-3,4-diethoxypyrrolidin-1-yl]pyridazin-3-yl]pyrido[2,3-d]pyrimidin-4-amine

SMILES c1cc(cc(c1)Br)c2cc(nc3c2c(ncn3)N)c4ccc(nn4)N5CC(C(C5)OCC)OCC

Canonical_SMILES CCO[C@@H]1CN(C[C@@H]1OCC)c1ccc(nn1)c1nc2ncnc(c2c(c1)c1cccc(c1)Br)N

InChI 1/C25H26BrN7O2/c1-3-34-20-12-33(13-21(20)35-4-2)22-9-8-18(31-32-22)19-11-17(15-6-5-7-16(26)10-15)23-24(27)28-14-29-25(23)30-19/h5-11,14,20-21H,3-4,12-13H2,1-2H3,(H2,27,28,29,30)/f/h27H2

InChI_3D 1S/C25H26BrN7O2/c1-3-34-20-12-33(13-21(20)35-4-2)22-9-8-18(31-32-22)19-11-17(15-6-5-7-16(26)10-15)23-24(27)28-14-29-25(23)30-19/h5-11,14,20-21H,3-4,12-13H2,1-2H3,(H2,27,28,29,30)/t20-,21+

AuxInfo 1/1/N:22,23,24,25,1,2,3,4,5,6,7,18,19,8,10,12,11,13,14,20,21,16,9,17,15,35,32,27,26,28,29,30,31,33,34/E:(1,2)(3,4)(12,13)(20,21)(34,35)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;s2d6;d7s9s10;d3s6;s4;s7s13;d9;s5;s9;;;s18;s19s20;;;s22;s23;d8s15;s8d17;d14s15;d13;d16s29;s16s18s19;s17;s20s24;s21s25;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s32;s32;/rC:-1.752,4.7592,0;-1.7449,3.7592,0;-.8835,5.2653,0;1.735,.0049,0;2.601,-.4951,0;-.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;2.6066,-1.4951,0;-2.6069,1.5113,0;4.3877,-1.5826,0;3.5857,-2.9899,0;5.0629,-2.3201,0;4.5671,-3.1902,0;8.1111,-4.5043,0;3.4343,-6.7651,0;7.2982,-3.9219,0;3.7364,-5.8118,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;.8629,-1.5051,0;1.7375,-2.0001,0;3.4747,-1.9915,0;-2.6069,2.5113,0;6.4854,-3.3394,0;4.0385,-4.8585,0;.8559,5.2751,0;-2.1864,5.0067,0;-2.1769,3.5074,0;-.887,5.7653,0;1.7343,.5049,0;3.0334,-.2439,0;.4235,3.5169,0;.4316,1.2558,0;-3.9075,-.2528,0;4.7903,-1.2861,0;4.1358,-1.1506,0;3.0858,-2.9933,0;3.5372,-3.4876,0;5.3947,-1.946,0;5.0252,-3.3906,0;7.8199,-4.9108,0;8.4023,-4.0979,0;8.5175,-4.7956,0;2.9577,-6.614,0;3.9109,-6.9161,0;3.2833,-7.2417,0;7.5895,-3.5154,0;7.007,-4.3283,0;4.213,-5.9628,0;3.2597,-5.6607,0;-3.0399,2.7613,0;-2.1739,2.7613,0;

Duplicates CHEMBL102989

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102989.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102989.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102989.sdf

Formula	C₂₅H₂₆BrN₇O₂
MW	536.43
InChIKey	GMASAALAZJGHIP-XRJCTRHONA-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	3
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.3
logP	4.7699
PSA	112.17
MR	141.939
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.82211
PM7_Total_Energy_ev	-5534.95793
PM7_Electronic_Energy_ev	-49307.40567
PM7_Dipole_Debye	3.31257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	-1.397
PM7_COSMO_Area_square_ang	505.62
PM7_COSMO_Volue_cubic_ang	570.9
PM7_Electron_Affinity_ev	1.397
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	7.243
PM7_Global_Hardness_ev	3.6215
PM7_Global_Softness_ev	0.2761286759629988
PM7_Chemical_Potential_ev	-5.0185
PM7_Electronigativity_ev	5.0185
PM7_Back_Donation_Energy_ev	-0.905375
PM7_Electrophilicity_ev	3.477197604583736
OPENEYE_Name	5-(3-bromophenyl)-7-[6-[(3~{R},4~{S})-3,4-diethoxypyrrolidin-1-yl]pyridazin-3-yl]pyrido[2,3-d]pyrimidin-4-amine
SMILES	c1cc(cc(c1)Br)c2cc(nc3c2c(ncn3)N)c4ccc(nn4)N5CC(C(C5)OCC)OCC
Canonical_SMILES	CCO[C@@H]1CN(C[C@@H]1OCC)c1ccc(nn1)c1nc2ncnc(c2c(c1)c1cccc(c1)Br)N
InChI	1/C25H26BrN7O2/c1-3-34-20-12-33(13-21(20)35-4-2)22-9-8-18(31-32-22)19-11-17(15-6-5-7-16(26)10-15)23-24(27)28-14-29-25(23)30-19/h5-11,14,20-21H,3-4,12-13H2,1-2H3,(H2,27,28,29,30)/f/h27H2
InChI_3D	1S/C25H26BrN7O2/c1-3-34-20-12-33(13-21(20)35-4-2)22-9-8-18(31-32-22)19-11-17(15-6-5-7-16(26)10-15)23-24(27)28-14-29-25(23)30-19/h5-11,14,20-21H,3-4,12-13H2,1-2H3,(H2,27,28,29,30)/t20-,21+
AuxInfo	1/1/N:22,23,24,25,1,2,3,4,5,6,7,18,19,8,10,12,11,13,14,20,21,16,9,17,15,35,32,27,26,28,29,30,31,33,34/E:(1,2)(3,4)(12,13)(20,21)(34,35)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;s2d6;d7s9s10;d3s6;s4;s7s13;d9;s5;s9;;;s18;s19s20;;;s22;s23;d8s15;s8d17;d14s15;d13;d16s29;s16s18s19;s17;s20s24;s21s25;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s32;s32;/rC:-1.752,4.7592,0;-1.7449,3.7592,0;-.8835,5.2653,0;1.735,.0049,0;2.601,-.4951,0;-.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;2.6066,-1.4951,0;-2.6069,1.5113,0;4.3877,-1.5826,0;3.5857,-2.9899,0;5.0629,-2.3201,0;4.5671,-3.1902,0;8.1111,-4.5043,0;3.4343,-6.7651,0;7.2982,-3.9219,0;3.7364,-5.8118,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;.8629,-1.5051,0;1.7375,-2.0001,0;3.4747,-1.9915,0;-2.6069,2.5113,0;6.4854,-3.3394,0;4.0385,-4.8585,0;.8559,5.2751,0;-2.1864,5.0067,0;-2.1769,3.5074,0;-.887,5.7653,0;1.7343,.5049,0;3.0334,-.2439,0;.4235,3.5169,0;.4316,1.2558,0;-3.9075,-.2528,0;4.7903,-1.2861,0;4.1358,-1.1506,0;3.0858,-2.9933,0;3.5372,-3.4876,0;5.3947,-1.946,0;5.0252,-3.3906,0;7.8199,-4.9108,0;8.4023,-4.0979,0;8.5175,-4.7956,0;2.9577,-6.614,0;3.9109,-6.9161,0;3.2833,-7.2417,0;7.5895,-3.5154,0;7.007,-4.3283,0;4.213,-5.9628,0;3.2597,-5.6607,0;-3.0399,2.7613,0;-2.1739,2.7613,0;
Duplicates	CHEMBL102989
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102989.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102989.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102989.sdf