CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186625 (2528482)

Formula C₂₅H₂₄N₆O

MW 424.5

InChIKey LPSKTSOPBVWZOV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 61

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

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

logP 4.4687

PSA 71.86

MR 129.848

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.75789

PM7_Total_Energy_ev -4804.60259

PM7_Electronic_Energy_ev -44105.54017

PM7_Dipole_Debye 3.27317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.435

PM7_LUMO_Energy_ev -1.158

PM7_COSMO_Area_square_ang 421.85

PM7_COSMO_Volue_cubic_ang 504.74

PM7_Electron_Affinity_ev 1.158

PM7_Ionization_Energy_ev 8.435

PM7_Energy_Gap_ev 7.277

PM7_Global_Hardness_ev 3.6385

PM7_Global_Softness_ev 0.2748385323622372

PM7_Chemical_Potential_ev -4.7965

PM7_Electronigativity_ev 4.7965

PM7_Back_Donation_Energy_ev -0.909625

PM7_Electrophilicity_ev 3.1615242888552975

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

SMILES c1ccc2c(c1)c(c[nH]2)c3nc4ccc(cc4c(n3)N5CCOCC5C)c6ccnn6C

Canonical_SMILES C[C@@H]1COCCN1c1nc(nc2c1cc(cc2)c1ccnn1C)c1c[nH]c2c1cccc2

InChI 1/C25H24N6O/c1-16-15-32-12-11-31(16)25-19-13-17(23-9-10-27-30(23)2)7-8-22(19)28-24(29-25)20-14-26-21-6-4-3-5-18(20)21/h3-10,13-14,16,26H,11-12,15H2,1-2H3

InChI_3D 1S/C25H24N6O/c1-16-15-32-12-11-31(16)25-19-13-17(23-9-10-27-30(23)2)7-8-22(19)28-24(29-25)20-14-26-21-6-4-3-5-18(20)21/h3-10,13-14,16,26H,11-12,15H2,1-2H3/t16-/m1/s1

AuxInfo 1/0/N:24,25,1,2,3,6,4,5,7,9,20,21,8,10,22,23,13,11,12,14,16,15,17,19,18,29,26,27,28,30,31,32/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;s7;;d3;s8;s4d8;d10s11;s5d12;d6s11;d7s13;s12;s14;;s20;;s22;s23;;d9;s15d19;d18s19;s10s16;s17s25s26;s18s20s23;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s29;/rC:4.084,4.208,0;5.0677,4.4175,0;3.7779,3.2553,0;0,1.0056,0;.8679,1.5135,0;5.7454,3.6743,0;-.9673,-1.4976,0;.8679,-.4977,0;-1.9454,-1.7055,0;5.2596,1.0988,0;4.4444,2.5098,0;1.7371,0,0;;4.3394,1.5082,0;1.7358,1.0056,0;5.4293,2.7195,0;-.8653,-.5013,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7361,-2.7463,0;1.7361,-3.7515,0;3.4711,-3.7517,0;3.4711,-2.7465,0;5.1948,-3.0488,0;-1.9895,.8838,0;-2.4509,-.8422,0;2.6012,1.5123,0;3.4748,.0023,0;5.933,1.8475,0;-1.7804,-.0941,0;2.6037,-2.2489,0;2.6035,-4.2593,0;3.7488,4.579,0;5.2207,4.8935,0;3.2888,3.1515,0;-.4337,1.2543,0;.8679,2.0135,0;6.2344,3.7784,0;-.5953,-1.8316,0;.8677,-.9977,0;-2.1473,-2.1629,0;5.3638,.6098,0;1.5661,-2.2761,0;1.2436,-2.8326,0;1.2438,-3.6637,0;1.5632,-4.2207,0;3.6439,-4.2208,0;3.9633,-3.6639,0;3.6413,-2.2763,0;5.1084,-3.5413,0;5.2812,-2.5563,0;5.6873,-3.1352,0;-2.4785,.7792,0;-1.5006,.9883,0;-2.0941,1.3727,0;6.4303,1.7954,0;

Duplicates CHEMBL5186625

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186625.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186625.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186625.sdf

Formula	C₂₅H₂₄N₆O
MW	424.5
InChIKey	LPSKTSOPBVWZOV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	61
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
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
logP	4.4687
PSA	71.86
MR	129.848
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.75789
PM7_Total_Energy_ev	-4804.60259
PM7_Electronic_Energy_ev	-44105.54017
PM7_Dipole_Debye	3.27317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.435
PM7_LUMO_Energy_ev	-1.158
PM7_COSMO_Area_square_ang	421.85
PM7_COSMO_Volue_cubic_ang	504.74
PM7_Electron_Affinity_ev	1.158
PM7_Ionization_Energy_ev	8.435
PM7_Energy_Gap_ev	7.277
PM7_Global_Hardness_ev	3.6385
PM7_Global_Softness_ev	0.2748385323622372
PM7_Chemical_Potential_ev	-4.7965
PM7_Electronigativity_ev	4.7965
PM7_Back_Donation_Energy_ev	-0.909625
PM7_Electrophilicity_ev	3.1615242888552975
OPENEYE_Name	(3~{R},4~{S})-4-[2-(1~{H}-indol-3-yl)-6-(2-methylpyrazol-3-yl)quinazolin-4-yl]-3-methyl-morpholine
SMILES	c1ccc2c(c1)c(c[nH]2)c3nc4ccc(cc4c(n3)N5CCOCC5C)c6ccnn6C
Canonical_SMILES	C[C@@H]1COCCN1c1nc(nc2c1cc(cc2)c1ccnn1C)c1c[nH]c2c1cccc2
InChI	1/C25H24N6O/c1-16-15-32-12-11-31(16)25-19-13-17(23-9-10-27-30(23)2)7-8-22(19)28-24(29-25)20-14-26-21-6-4-3-5-18(20)21/h3-10,13-14,16,26H,11-12,15H2,1-2H3
InChI_3D	1S/C25H24N6O/c1-16-15-32-12-11-31(16)25-19-13-17(23-9-10-27-30(23)2)7-8-22(19)28-24(29-25)20-14-26-21-6-4-3-5-18(20)21/h3-10,13-14,16,26H,11-12,15H2,1-2H3/t16-/m1/s1
AuxInfo	1/0/N:24,25,1,2,3,6,4,5,7,9,20,21,8,10,22,23,13,11,12,14,16,15,17,19,18,29,26,27,28,30,31,32/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;s7;;d3;s8;s4d8;d10s11;s5d12;d6s11;d7s13;s12;s14;;s20;;s22;s23;;d9;s15d19;d18s19;s10s16;s17s25s26;s18s20s23;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s29;/rC:4.084,4.208,0;5.0677,4.4175,0;3.7779,3.2553,0;0,1.0056,0;.8679,1.5135,0;5.7454,3.6743,0;-.9673,-1.4976,0;.8679,-.4977,0;-1.9454,-1.7055,0;5.2596,1.0988,0;4.4444,2.5098,0;1.7371,0,0;;4.3394,1.5082,0;1.7358,1.0056,0;5.4293,2.7195,0;-.8653,-.5013,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7361,-2.7463,0;1.7361,-3.7515,0;3.4711,-3.7517,0;3.4711,-2.7465,0;5.1948,-3.0488,0;-1.9895,.8838,0;-2.4509,-.8422,0;2.6012,1.5123,0;3.4748,.0023,0;5.933,1.8475,0;-1.7804,-.0941,0;2.6037,-2.2489,0;2.6035,-4.2593,0;3.7488,4.579,0;5.2207,4.8935,0;3.2888,3.1515,0;-.4337,1.2543,0;.8679,2.0135,0;6.2344,3.7784,0;-.5953,-1.8316,0;.8677,-.9977,0;-2.1473,-2.1629,0;5.3638,.6098,0;1.5661,-2.2761,0;1.2436,-2.8326,0;1.2438,-3.6637,0;1.5632,-4.2207,0;3.6439,-4.2208,0;3.9633,-3.6639,0;3.6413,-2.2763,0;5.1084,-3.5413,0;5.2812,-2.5563,0;5.6873,-3.1352,0;-2.4785,.7792,0;-1.5006,.9883,0;-2.0941,1.3727,0;6.4303,1.7954,0;
Duplicates	CHEMBL5186625
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186625.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186625.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186625.sdf