CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194198 (2536784)

Formula C₂₆H₂₆N₆O

MW 438.53

InChIKey BCLBZPIERJLDPR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 4.8572

PSA 71.86

MR 134.655

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.88958

PM7_Total_Energy_ev -4954.5842

PM7_Electronic_Energy_ev -46513.26772

PM7_Dipole_Debye 4.2046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.399

PM7_LUMO_Energy_ev -1.271

PM7_COSMO_Area_square_ang 443.95

PM7_COSMO_Volue_cubic_ang 531.25

PM7_Electron_Affinity_ev 1.271

PM7_Ionization_Energy_ev 8.399

PM7_Energy_Gap_ev 7.128

PM7_Global_Hardness_ev 3.564

PM7_Global_Softness_ev 0.28058361391694725

PM7_Chemical_Potential_ev -4.835

PM7_Electronigativity_ev 4.835

PM7_Back_Donation_Energy_ev -0.891

PM7_Electrophilicity_ev 3.2796331369248035

OPENEYE_Name (2~{S},6~{R})-4-[2-(1~{H}-indol-4-yl)-6-(2-methylpyrazol-3-yl)quinazolin-4-yl]-2,6-dimethyl-morpholine

SMILES c1cc(c2cc[nH]c2c1)c3nc4ccc(cc4c(n3)N5CC(OC(C5)C)C)c6ccnn6C

Canonical_SMILES C[C@@H]1O[C@H](C)CN(C1)c1nc(nc2c1cc(cc2)c1ccnn1C)c1cccc2c1cc[nH]2

InChI 1/C26H26N6O/c1-16-14-32(15-17(2)33-16)26-21-13-18(24-10-12-28-31(24)3)7-8-23(21)29-25(30-26)20-5-4-6-22-19(20)9-11-27-22/h4-13,16-17,27H,14-15H2,1-3H3

InChI_3D 1S/C26H26N6O/c1-16-14-32(15-17(2)33-16)26-21-13-18(24-10-12-28-31(24)3)7-8-23(21)29-25(30-26)20-5-4-6-22-19(20)9-11-27-22/h4-13,16-17,27H,14-15H2,1-3H3/t16-,17+

AuxInfo 1/0/N:24,25,26,1,2,5,3,4,7,6,10,9,8,20,21,22,23,13,11,14,12,16,15,17,19,18,30,27,28,29,31,32,33/E:(1,2)(14,15)(16,17)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s6;d7;s7;s8;s3d8;s2d11;s4d12;d5s11;d6s13;s12;s14;;;s20;s21;s22;s23;;d9;s15d19;d18s19;s10s16;s17s26s27;s18s20s21;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s30;/rC:5.2063,3.0124,0;4.3356,2.5088,0;0,1.0056,0;.8679,1.5135,0;6.0806,2.5154,0;-.9673,-1.4976,0;5.414,.0205,0;.8679,-.4977,0;-1.9454,-1.7055,0;6.4157,-.0839,0;5.2039,1.0055,0;1.7371,0,0;;4.3394,1.5082,0;1.7358,1.0056,0;6.0755,1.5097,0;-.8653,-.5013,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4712,-1.9965,0;1.7362,-1.9963,0;3.4711,-3.0017,0;1.7361,-3.0015,0;5.1939,-2.6945,0;1.3903,-3.9398,0;-1.9895,.8838,0;-2.4509,-.8422,0;2.6012,1.5123,0;3.4748,.0023,0;6.8244,.8364,0;-1.7804,-.0941,0;2.6037,-1.4989,0;2.6036,-3.5093,0;5.2044,3.5124,0;3.9021,2.7578,0;-.4337,1.2543,0;.8679,2.0135,0;6.5134,2.7658,0;-.5953,-1.8316,0;5.0797,-.3513,0;.8677,-.9977,0;-2.1473,-2.1629,0;6.6661,-.5167,0;3.6413,-1.5263,0;3.9637,-2.0829,0;1.2437,-2.0826,0;1.5661,-1.5261,0;3.6439,-3.4708,0;1.2439,-2.9137,0;5.1062,-2.2023,0;5.2817,-3.1868,0;5.6862,-2.6068,0;1.8595,-4.1127,0;.9212,-3.767,0;1.2174,-4.409,0;-2.4785,.7792,0;-1.5006,.9883,0;-2.0941,1.3727,0;7.3134,.9408,0;

Duplicates CHEMBL5194198

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194198.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194198.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194198.sdf

Formula	C₂₆H₂₆N₆O
MW	438.53
InChIKey	BCLBZPIERJLDPR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	4.8572
PSA	71.86
MR	134.655
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.88958
PM7_Total_Energy_ev	-4954.5842
PM7_Electronic_Energy_ev	-46513.26772
PM7_Dipole_Debye	4.2046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.399
PM7_LUMO_Energy_ev	-1.271
PM7_COSMO_Area_square_ang	443.95
PM7_COSMO_Volue_cubic_ang	531.25
PM7_Electron_Affinity_ev	1.271
PM7_Ionization_Energy_ev	8.399
PM7_Energy_Gap_ev	7.128
PM7_Global_Hardness_ev	3.564
PM7_Global_Softness_ev	0.28058361391694725
PM7_Chemical_Potential_ev	-4.835
PM7_Electronigativity_ev	4.835
PM7_Back_Donation_Energy_ev	-0.891
PM7_Electrophilicity_ev	3.2796331369248035
OPENEYE_Name	(2~{S},6~{R})-4-[2-(1~{H}-indol-4-yl)-6-(2-methylpyrazol-3-yl)quinazolin-4-yl]-2,6-dimethyl-morpholine
SMILES	c1cc(c2cc[nH]c2c1)c3nc4ccc(cc4c(n3)N5CC(OC(C5)C)C)c6ccnn6C
Canonical_SMILES	C[C@@H]1O[C@H](C)CN(C1)c1nc(nc2c1cc(cc2)c1ccnn1C)c1cccc2c1cc[nH]2
InChI	1/C26H26N6O/c1-16-14-32(15-17(2)33-16)26-21-13-18(24-10-12-28-31(24)3)7-8-23(21)29-25(30-26)20-5-4-6-22-19(20)9-11-27-22/h4-13,16-17,27H,14-15H2,1-3H3
InChI_3D	1S/C26H26N6O/c1-16-14-32(15-17(2)33-16)26-21-13-18(24-10-12-28-31(24)3)7-8-23(21)29-25(30-26)20-5-4-6-22-19(20)9-11-27-22/h4-13,16-17,27H,14-15H2,1-3H3/t16-,17+
AuxInfo	1/0/N:24,25,26,1,2,5,3,4,7,6,10,9,8,20,21,22,23,13,11,14,12,16,15,17,19,18,30,27,28,29,31,32,33/E:(1,2)(14,15)(16,17)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s6;d7;s7;s8;s3d8;s2d11;s4d12;d5s11;d6s13;s12;s14;;;s20;s21;s22;s23;;d9;s15d19;d18s19;s10s16;s17s26s27;s18s20s21;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s30;/rC:5.2063,3.0124,0;4.3356,2.5088,0;0,1.0056,0;.8679,1.5135,0;6.0806,2.5154,0;-.9673,-1.4976,0;5.414,.0205,0;.8679,-.4977,0;-1.9454,-1.7055,0;6.4157,-.0839,0;5.2039,1.0055,0;1.7371,0,0;;4.3394,1.5082,0;1.7358,1.0056,0;6.0755,1.5097,0;-.8653,-.5013,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4712,-1.9965,0;1.7362,-1.9963,0;3.4711,-3.0017,0;1.7361,-3.0015,0;5.1939,-2.6945,0;1.3903,-3.9398,0;-1.9895,.8838,0;-2.4509,-.8422,0;2.6012,1.5123,0;3.4748,.0023,0;6.8244,.8364,0;-1.7804,-.0941,0;2.6037,-1.4989,0;2.6036,-3.5093,0;5.2044,3.5124,0;3.9021,2.7578,0;-.4337,1.2543,0;.8679,2.0135,0;6.5134,2.7658,0;-.5953,-1.8316,0;5.0797,-.3513,0;.8677,-.9977,0;-2.1473,-2.1629,0;6.6661,-.5167,0;3.6413,-1.5263,0;3.9637,-2.0829,0;1.2437,-2.0826,0;1.5661,-1.5261,0;3.6439,-3.4708,0;1.2439,-2.9137,0;5.1062,-2.2023,0;5.2817,-3.1868,0;5.6862,-2.6068,0;1.8595,-4.1127,0;.9212,-3.767,0;1.2174,-4.409,0;-2.4785,.7792,0;-1.5006,.9883,0;-2.0941,1.3727,0;7.3134,.9408,0;
Duplicates	CHEMBL5194198
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194198.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194198.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194198.sdf