CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198456 (2541381)

Formula C₂₆H₂₄N₆O

MW 436.52

InChIKey ZSCQCBFSOIRJMW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 7

Number_Bonds 63

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 3.81

logP 4.6112

PSA 71.86

MR 132.541

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.40682

PM7_Total_Energy_ev -4927.05823

PM7_Electronic_Energy_ev -46646.08494

PM7_Dipole_Debye 4.02809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.457

PM7_LUMO_Energy_ev -1.181

PM7_COSMO_Area_square_ang 421.7

PM7_COSMO_Volue_cubic_ang 510.51

PM7_Electron_Affinity_ev 1.181

PM7_Ionization_Energy_ev 8.457

PM7_Energy_Gap_ev 7.276

PM7_Global_Hardness_ev 3.638

PM7_Global_Softness_ev 0.2748763056624519

PM7_Chemical_Potential_ev -4.819

PM7_Electronigativity_ev 4.819

PM7_Back_Donation_Energy_ev -0.9095

PM7_Electrophilicity_ev 3.1916933754810337

OPENEYE_Name (1~{S},5~{R})-8-[2-(1~{H}-indol-4-yl)-6-(2-methylpyrazol-3-yl)quinazolin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane

SMILES c1cc(c2cc[nH]c2c1)c3nc4ccc(cc4c(n3)N5C6CCC5COC6)c7ccnn7C

Canonical_SMILES Cn1nccc1c1ccc2c(c1)c(nc(n2)c1cccc2c1cc[nH]2)N1[C@@H]2COC[C@H]1CC2

InChI 1/C26H24N6O/c1-31-24(10-12-28-31)16-5-8-23-21(13-16)26(32-17-6-7-18(32)15-33-14-17)30-25(29-23)20-3-2-4-22-19(20)9-11-27-22/h2-5,8-13,17-18,27H,6-7,14-15H2,1H3

InChI_3D 1S/C26H24N6O/c1-31-24(10-12-28-31)16-5-8-23-21(13-16)26(32-17-6-7-18(32)15-33-14-17)30-25(29-23)20-3-2-4-22-19(20)9-11-27-22/h2-5,8-13,17-18,27H,6-7,14-15H2,1H3/t17-,18+

AuxInfo 1/0/N:26,1,2,5,3,20,21,4,7,6,10,9,8,22,23,13,24,25,11,14,12,16,15,17,19,18,30,27,28,29,31,32,33/E:(6,7)(14,15)(17,18)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s6;d7;s7;s8;s3d8;s2d11;s4d12;d5s11;d6s13;s12;s14;;s20;;;s20s22;s21s23;;d9;s15d19;d18s19;s10s16;s17s26s27;s18s24s25;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;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;2.1151,-3.7841,0;3.1204,-3.8114,0;1.8078,-1.8178,0;3.5445,-1.8737,0;1.7755,-2.8229,0;3.5122,-2.8787,0;-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,-2.2489,0;2.6895,-1.3459,0;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;1.6269,-3.8919,0;2.1626,-4.2818,0;3.0453,-4.3058,0;3.6017,-3.9468,0;1.652,-1.3427,0;1.3129,-1.8887,0;4.034,-1.9758,0;3.7297,-1.4092,0;1.2814,-2.8994,0;4.0007,-2.9854,0;-2.4785,.7792,0;-1.5006,.9883,0;-2.0941,1.3727,0;7.3134,.9408,0;

Duplicates CHEMBL5198456

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198456.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198456.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198456.sdf

Formula	C₂₆H₂₄N₆O
MW	436.52
InChIKey	ZSCQCBFSOIRJMW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	7
Number_Bonds	63
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	3.81
logP	4.6112
PSA	71.86
MR	132.541
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.40682
PM7_Total_Energy_ev	-4927.05823
PM7_Electronic_Energy_ev	-46646.08494
PM7_Dipole_Debye	4.02809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.457
PM7_LUMO_Energy_ev	-1.181
PM7_COSMO_Area_square_ang	421.7
PM7_COSMO_Volue_cubic_ang	510.51
PM7_Electron_Affinity_ev	1.181
PM7_Ionization_Energy_ev	8.457
PM7_Energy_Gap_ev	7.276
PM7_Global_Hardness_ev	3.638
PM7_Global_Softness_ev	0.2748763056624519
PM7_Chemical_Potential_ev	-4.819
PM7_Electronigativity_ev	4.819
PM7_Back_Donation_Energy_ev	-0.9095
PM7_Electrophilicity_ev	3.1916933754810337
OPENEYE_Name	(1~{S},5~{R})-8-[2-(1~{H}-indol-4-yl)-6-(2-methylpyrazol-3-yl)quinazolin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane
SMILES	c1cc(c2cc[nH]c2c1)c3nc4ccc(cc4c(n3)N5C6CCC5COC6)c7ccnn7C
Canonical_SMILES	Cn1nccc1c1ccc2c(c1)c(nc(n2)c1cccc2c1cc[nH]2)N1[C@@H]2COC[C@H]1CC2
InChI	1/C26H24N6O/c1-31-24(10-12-28-31)16-5-8-23-21(13-16)26(32-17-6-7-18(32)15-33-14-17)30-25(29-23)20-3-2-4-22-19(20)9-11-27-22/h2-5,8-13,17-18,27H,6-7,14-15H2,1H3
InChI_3D	1S/C26H24N6O/c1-31-24(10-12-28-31)16-5-8-23-21(13-16)26(32-17-6-7-18(32)15-33-14-17)30-25(29-23)20-3-2-4-22-19(20)9-11-27-22/h2-5,8-13,17-18,27H,6-7,14-15H2,1H3/t17-,18+
AuxInfo	1/0/N:26,1,2,5,3,20,21,4,7,6,10,9,8,22,23,13,24,25,11,14,12,16,15,17,19,18,30,27,28,29,31,32,33/E:(6,7)(14,15)(17,18)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s6;d7;s7;s8;s3d8;s2d11;s4d12;d5s11;d6s13;s12;s14;;s20;;;s20s22;s21s23;;d9;s15d19;d18s19;s10s16;s17s26s27;s18s24s25;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;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;2.1151,-3.7841,0;3.1204,-3.8114,0;1.8078,-1.8178,0;3.5445,-1.8737,0;1.7755,-2.8229,0;3.5122,-2.8787,0;-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,-2.2489,0;2.6895,-1.3459,0;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;1.6269,-3.8919,0;2.1626,-4.2818,0;3.0453,-4.3058,0;3.6017,-3.9468,0;1.652,-1.3427,0;1.3129,-1.8887,0;4.034,-1.9758,0;3.7297,-1.4092,0;1.2814,-2.8994,0;4.0007,-2.9854,0;-2.4785,.7792,0;-1.5006,.9883,0;-2.0941,1.3727,0;7.3134,.9408,0;
Duplicates	CHEMBL5198456
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198456.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198456.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198456.sdf