CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187392 (2529300)

Formula C₂₅H₂₅N₇O

MW 439.52

InChIKey NEDATCHPYRRFDX-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 4.1721

PSA 84.75

MR 132.609

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.2367

PM7_Total_Energy_ev -5003.65704

PM7_Electronic_Energy_ev -47036.48697

PM7_Dipole_Debye 3.85597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.607

PM7_LUMO_Energy_ev -1.344

PM7_COSMO_Area_square_ang 430.45

PM7_COSMO_Volue_cubic_ang 518.97

PM7_Electron_Affinity_ev 1.344

PM7_Ionization_Energy_ev 8.607

PM7_Energy_Gap_ev 7.263

PM7_Global_Hardness_ev 3.6315

PM7_Global_Softness_ev 0.2753683051080821

PM7_Chemical_Potential_ev -4.9755

PM7_Electronigativity_ev 4.9755

PM7_Back_Donation_Energy_ev -0.907875

PM7_Electrophilicity_ev 3.4084538413878565

OPENEYE_Name (3~{R},4~{S})-3-methyl-4-[2-(5-methyl-1~{H}-indazol-4-yl)-6-(2-methylpyrazol-3-yl)quinazolin-4-yl]morpholine

SMILES c1cc2c(cc1c3ccnn3C)c(nc(n2)c4c5cn[nH]c5ccc4C)N6CCOCC6C

Canonical_SMILES C[C@@H]1COCCN1c1nc(nc2c1cc(cc2)c1ccnn1C)c1c(C)ccc2c1cn[nH]2

InChI 1/C25H25N7O/c1-15-4-6-21-19(13-26-30-21)23(15)24-28-20-7-5-17(22-8-9-27-31(22)3)12-18(20)25(29-24)32-10-11-33-14-16(32)2/h4-9,12-13,16H,10-11,14H2,1-3H3,(H,26,30)/f/h30H

InChI_3D 1S/C25H25N7O/c1-15-4-6-21-19(13-26-30-21)23(15)24-28-20-7-5-17(22-8-9-27-31(22)3)12-18(20)25(29-24)32-10-11-33-14-16(32)2/h4-9,12-13,16H,10-11,14H2,1-3H3,(H,26,30)/t16-/m1/s1

AuxInfo 1/1/N:23,24,25,2,1,4,3,5,7,19,20,6,8,21,13,22,11,9,10,14,15,16,12,18,17,27,26,28,29,30,31,32,33/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;;s6;s8;s1d6;s10;s2d12;s3d9;s4d10;d5s11;s9;s12;;s19;;s21;s13;s22;;d7;d8;s14d18;d17s18;s15s27;s16s25s26;s17s19s22;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s30;/rC:0,1.0056,0;5.2063,3.0125,0;.8679,1.5135,0;6.0806,2.5155,0;-.9673,-1.4976,0;.8679,-.4977,0;-1.9454,-1.7055,0;5.414,.0206,0;1.7371,0,0;5.2039,1.0055,0;;4.3394,1.5082,0;4.3357,2.5088,0;1.7358,1.0056,0;6.0756,1.5098,0;-.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;3.4685,3.0069,0;5.1948,-3.0488,0;-1.9895,.8838,0;-2.4509,-.8422,0;6.4158,-.0838,0;2.6012,1.5123,0;3.4748,.0023,0;6.8244,.8365,0;-1.7804,-.0941,0;2.6037,-2.2489,0;2.6035,-4.2593,0;-.4337,1.2543,0;5.2044,3.5125,0;.8679,2.0135,0;6.5134,2.7659,0;-.5953,-1.8316,0;.8677,-.9977,0;-2.1473,-2.1629,0;5.0798,-.3513,0;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;3.7175,3.4404,0;3.2195,2.5733,0;3.0349,3.2559,0;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;7.3134,.9409,0;

Duplicates CHEMBL5187392

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187392.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187392.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187392.sdf

Formula	C₂₅H₂₅N₇O
MW	439.52
InChIKey	NEDATCHPYRRFDX-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	4.1721
PSA	84.75
MR	132.609
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.2367
PM7_Total_Energy_ev	-5003.65704
PM7_Electronic_Energy_ev	-47036.48697
PM7_Dipole_Debye	3.85597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.607
PM7_LUMO_Energy_ev	-1.344
PM7_COSMO_Area_square_ang	430.45
PM7_COSMO_Volue_cubic_ang	518.97
PM7_Electron_Affinity_ev	1.344
PM7_Ionization_Energy_ev	8.607
PM7_Energy_Gap_ev	7.263
PM7_Global_Hardness_ev	3.6315
PM7_Global_Softness_ev	0.2753683051080821
PM7_Chemical_Potential_ev	-4.9755
PM7_Electronigativity_ev	4.9755
PM7_Back_Donation_Energy_ev	-0.907875
PM7_Electrophilicity_ev	3.4084538413878565
OPENEYE_Name	(3~{R},4~{S})-3-methyl-4-[2-(5-methyl-1~{H}-indazol-4-yl)-6-(2-methylpyrazol-3-yl)quinazolin-4-yl]morpholine
SMILES	c1cc2c(cc1c3ccnn3C)c(nc(n2)c4c5cn[nH]c5ccc4C)N6CCOCC6C
Canonical_SMILES	C[C@@H]1COCCN1c1nc(nc2c1cc(cc2)c1ccnn1C)c1c(C)ccc2c1cn[nH]2
InChI	1/C25H25N7O/c1-15-4-6-21-19(13-26-30-21)23(15)24-28-20-7-5-17(22-8-9-27-31(22)3)12-18(20)25(29-24)32-10-11-33-14-16(32)2/h4-9,12-13,16H,10-11,14H2,1-3H3,(H,26,30)/f/h30H
InChI_3D	1S/C25H25N7O/c1-15-4-6-21-19(13-26-30-21)23(15)24-28-20-7-5-17(22-8-9-27-31(22)3)12-18(20)25(29-24)32-10-11-33-14-16(32)2/h4-9,12-13,16H,10-11,14H2,1-3H3,(H,26,30)/t16-/m1/s1
AuxInfo	1/1/N:23,24,25,2,1,4,3,5,7,19,20,6,8,21,13,22,11,9,10,14,15,16,12,18,17,27,26,28,29,30,31,32,33/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;;s6;s8;s1d6;s10;s2d12;s3d9;s4d10;d5s11;s9;s12;;s19;;s21;s13;s22;;d7;d8;s14d18;d17s18;s15s27;s16s25s26;s17s19s22;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s30;/rC:0,1.0056,0;5.2063,3.0125,0;.8679,1.5135,0;6.0806,2.5155,0;-.9673,-1.4976,0;.8679,-.4977,0;-1.9454,-1.7055,0;5.414,.0206,0;1.7371,0,0;5.2039,1.0055,0;;4.3394,1.5082,0;4.3357,2.5088,0;1.7358,1.0056,0;6.0756,1.5098,0;-.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;3.4685,3.0069,0;5.1948,-3.0488,0;-1.9895,.8838,0;-2.4509,-.8422,0;6.4158,-.0838,0;2.6012,1.5123,0;3.4748,.0023,0;6.8244,.8365,0;-1.7804,-.0941,0;2.6037,-2.2489,0;2.6035,-4.2593,0;-.4337,1.2543,0;5.2044,3.5125,0;.8679,2.0135,0;6.5134,2.7659,0;-.5953,-1.8316,0;.8677,-.9977,0;-2.1473,-2.1629,0;5.0798,-.3513,0;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;3.7175,3.4404,0;3.2195,2.5733,0;3.0349,3.2559,0;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;7.3134,.9409,0;
Duplicates	CHEMBL5187392
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187392.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187392.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187392.sdf