CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198149 (2541056)

Formula C₂₄H₂₃N₇O

MW 425.49

InChIKey UNWCEVIHQWENQO-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 60

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 3.05

logP 3.8637

PSA 84.75

MR 127.643

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.67403

PM7_Total_Energy_ev -4854.28768

PM7_Electronic_Energy_ev -44206.72831

PM7_Dipole_Debye 0.92836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev -1.268

PM7_COSMO_Area_square_ang 417.69

PM7_COSMO_Volue_cubic_ang 499.17

PM7_Electron_Affinity_ev 1.268

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 7.437

PM7_Global_Hardness_ev 3.7185

PM7_Global_Softness_ev 0.26892564205997044

PM7_Chemical_Potential_ev -4.9865

PM7_Electronigativity_ev 4.9865

PM7_Back_Donation_Energy_ev -0.929625

PM7_Electrophilicity_ev 3.3434425507597147

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

SMILES c1cc2c(c[nH]c2nc1)c3nc4ccc(cc4c(n3)N5CCOCC5C)c6ccnn6C

Canonical_SMILES C[C@@H]1COCCN1c1nc(nc2c1cc(cc2)c1ccnn1C)c1c[nH]c2c1cccn2

InChI 1/C24H23N7O/c1-15-14-32-11-10-31(15)24-18-12-16(21-7-9-27-30(21)2)5-6-20(18)28-23(29-24)19-13-26-22-17(19)4-3-8-25-22/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,25,26)/f/h26H

InChI_3D 1S/C24H23N7O/c1-15-14-32-11-10-31(15)24-18-12-16(21-7-9-27-30(21)2)5-6-20(18)28-23(29-24)19-13-26-22-17(19)4-3-8-25-22/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,25,26)/t15-/m1/s1

AuxInfo 1/1/N:23,24,1,2,3,4,5,7,8,19,20,6,9,21,22,12,10,11,13,14,15,16,18,17,25,29,26,27,28,30,31,32/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s5;;s2;s6;s3d6;d9s10;s4d11;d5s12;d10;s11;s13;;s19;;s21;s22;;d7s16;d8;s14d18;d17s18;s9s16;s15s24s26;s17s19s22;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s29;/rC:6.5499,-.0624,0;5.5649,.1406,0;0,1.0056,0;.8679,1.5135,0;-.9673,-1.4976,0;.8679,-.4977,0;7.2227,.6852,0;-1.9454,-1.7055,0;4.4442,2.5097,0;5.2594,1.0987,0;1.7371,0,0;;4.3394,1.5082,0;1.7358,1.0056,0;-.8653,-.5013,0;5.933,1.8474,0;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;6.9104,1.6359,0;-2.4509,-.8422,0;2.6012,1.5123,0;3.4748,.0023,0;5.4292,2.7194,0;-1.7804,-.0941,0;2.6037,-2.2489,0;2.6035,-4.2593,0;6.706,-.5375,0;5.2305,-.2311,0;-.4337,1.2543,0;.8679,2.0135,0;-.5953,-1.8316,0;.8677,-.9977,0;7.7119,.5821,0;-2.1473,-2.1629,0;4.0724,2.8441,0;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;5.6325,3.1763,0;

Duplicates CHEMBL5198149

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198149.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198149.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198149.sdf

Formula	C₂₄H₂₃N₇O
MW	425.49
InChIKey	UNWCEVIHQWENQO-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	60
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	3.05
logP	3.8637
PSA	84.75
MR	127.643
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.67403
PM7_Total_Energy_ev	-4854.28768
PM7_Electronic_Energy_ev	-44206.72831
PM7_Dipole_Debye	0.92836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	-1.268
PM7_COSMO_Area_square_ang	417.69
PM7_COSMO_Volue_cubic_ang	499.17
PM7_Electron_Affinity_ev	1.268
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	7.437
PM7_Global_Hardness_ev	3.7185
PM7_Global_Softness_ev	0.26892564205997044
PM7_Chemical_Potential_ev	-4.9865
PM7_Electronigativity_ev	4.9865
PM7_Back_Donation_Energy_ev	-0.929625
PM7_Electrophilicity_ev	3.3434425507597147
OPENEYE_Name	(3~{R},4~{S})-3-methyl-4-[6-(2-methylpyrazol-3-yl)-2-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]morpholine
SMILES	c1cc2c(c[nH]c2nc1)c3nc4ccc(cc4c(n3)N5CCOCC5C)c6ccnn6C
Canonical_SMILES	C[C@@H]1COCCN1c1nc(nc2c1cc(cc2)c1ccnn1C)c1c[nH]c2c1cccn2
InChI	1/C24H23N7O/c1-15-14-32-11-10-31(15)24-18-12-16(21-7-9-27-30(21)2)5-6-20(18)28-23(29-24)19-13-26-22-17(19)4-3-8-25-22/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,25,26)/f/h26H
InChI_3D	1S/C24H23N7O/c1-15-14-32-11-10-31(15)24-18-12-16(21-7-9-27-30(21)2)5-6-20(18)28-23(29-24)19-13-26-22-17(19)4-3-8-25-22/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,25,26)/t15-/m1/s1
AuxInfo	1/1/N:23,24,1,2,3,4,5,7,8,19,20,6,9,21,22,12,10,11,13,14,15,16,18,17,25,29,26,27,28,30,31,32/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s5;;s2;s6;s3d6;d9s10;s4d11;d5s12;d10;s11;s13;;s19;;s21;s22;;d7s16;d8;s14d18;d17s18;s9s16;s15s24s26;s17s19s22;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s29;/rC:6.5499,-.0624,0;5.5649,.1406,0;0,1.0056,0;.8679,1.5135,0;-.9673,-1.4976,0;.8679,-.4977,0;7.2227,.6852,0;-1.9454,-1.7055,0;4.4442,2.5097,0;5.2594,1.0987,0;1.7371,0,0;;4.3394,1.5082,0;1.7358,1.0056,0;-.8653,-.5013,0;5.933,1.8474,0;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;6.9104,1.6359,0;-2.4509,-.8422,0;2.6012,1.5123,0;3.4748,.0023,0;5.4292,2.7194,0;-1.7804,-.0941,0;2.6037,-2.2489,0;2.6035,-4.2593,0;6.706,-.5375,0;5.2305,-.2311,0;-.4337,1.2543,0;.8679,2.0135,0;-.5953,-1.8316,0;.8677,-.9977,0;7.7119,.5821,0;-2.1473,-2.1629,0;4.0724,2.8441,0;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;5.6325,3.1763,0;
Duplicates	CHEMBL5198149
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198149.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198149.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198149.sdf