CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190917 (2533178)

Formula C₂₄H₂₃N₇O

MW 425.49

InChIKey HLPQNIQKALMBID-LNNLXFCONA-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 2.71

logP 3.8637

PSA 84.75

MR 127.643

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.79948

PM7_Total_Energy_ev -4854.09532

PM7_Electronic_Energy_ev -44380.04766

PM7_Dipole_Debye 2.3166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.771

PM7_LUMO_Energy_ev -1.472

PM7_COSMO_Area_square_ang 415.7

PM7_COSMO_Volue_cubic_ang 499.56

PM7_Electron_Affinity_ev 1.472

PM7_Ionization_Energy_ev 8.771

PM7_Energy_Gap_ev 7.299

PM7_Global_Hardness_ev 3.6495

PM7_Global_Softness_ev 0.2740101383751199

PM7_Chemical_Potential_ev -5.1215

PM7_Electronigativity_ev 5.1215

PM7_Back_Donation_Energy_ev -0.912375

PM7_Electrophilicity_ev 3.5936103918344977

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

SMILES c1cc2c(cc1c3ccnn3C)c(nc(n2)c4ccnc5c4cc[nH]5)N6CCOCC6C

Canonical_SMILES C[C@@H]1COCCN1c1nc(nc2c1cc(cc2)c1ccnn1C)c1ccnc2c1cc[nH]2

InChI 1/C24H23N7O/c1-15-14-32-12-11-31(15)24-19-13-16(21-7-10-27-30(21)2)3-4-20(19)28-23(29-24)18-6-9-26-22-17(18)5-8-25-22/h3-10,13,15H,11-12,14H2,1-2H3,(H,25,26)/f/h25H

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

AuxInfo 1/1/N:23,24,1,2,5,3,4,9,7,8,19,20,6,21,22,12,10,13,11,14,15,16,18,17,29,25,26,27,28,30,31,32/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s5;s6;s1d6;s3d10;s2d11;d4s12;s10;s11;s13;;s19;;s21;s22;;s7d16;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:0,1.0056,0;.8679,1.5135,0;5.2134,1.0107,0;-.9673,-1.4976,0;3.5965,3.1876,0;.8679,-.4977,0;6.0843,1.5139,0;-1.9454,-1.7055,0;4.0056,4.1077,0;4.3449,2.5138,0;1.7371,0,0;;4.3394,1.5082,0;1.7358,1.0056,0;-.8653,-.5013,0;5.2169,3.0177,0;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;6.0812,2.5145,0;-2.4509,-.8422,0;2.6012,1.5123,0;3.4748,.0023,0;5.0073,4.0027,0;-1.7804,-.0941,0;2.6037,-2.2489,0;2.6035,-4.2593,0;-.4337,1.2543,0;.8679,2.0135,0;5.215,.5107,0;-.5953,-1.8316,0;3.1074,3.0835,0;.8677,-.9977,0;6.5177,1.2646,0;-2.1473,-2.1629,0;3.7555,4.5406,0;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;5.3418,4.3744,0;

Duplicates CHEMBL5190917

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190917.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190917.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190917.sdf

Formula	C₂₄H₂₃N₇O
MW	425.49
InChIKey	HLPQNIQKALMBID-LNNLXFCONA-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	2.71
logP	3.8637
PSA	84.75
MR	127.643
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.79948
PM7_Total_Energy_ev	-4854.09532
PM7_Electronic_Energy_ev	-44380.04766
PM7_Dipole_Debye	2.3166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.771
PM7_LUMO_Energy_ev	-1.472
PM7_COSMO_Area_square_ang	415.7
PM7_COSMO_Volue_cubic_ang	499.56
PM7_Electron_Affinity_ev	1.472
PM7_Ionization_Energy_ev	8.771
PM7_Energy_Gap_ev	7.299
PM7_Global_Hardness_ev	3.6495
PM7_Global_Softness_ev	0.2740101383751199
PM7_Chemical_Potential_ev	-5.1215
PM7_Electronigativity_ev	5.1215
PM7_Back_Donation_Energy_ev	-0.912375
PM7_Electrophilicity_ev	3.5936103918344977
OPENEYE_Name	(3~{R},4~{S})-3-methyl-4-[6-(2-methylpyrazol-3-yl)-2-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)quinazolin-4-yl]morpholine
SMILES	c1cc2c(cc1c3ccnn3C)c(nc(n2)c4ccnc5c4cc[nH]5)N6CCOCC6C
Canonical_SMILES	C[C@@H]1COCCN1c1nc(nc2c1cc(cc2)c1ccnn1C)c1ccnc2c1cc[nH]2
InChI	1/C24H23N7O/c1-15-14-32-12-11-31(15)24-19-13-16(21-7-10-27-30(21)2)3-4-20(19)28-23(29-24)18-6-9-26-22-17(18)5-8-25-22/h3-10,13,15H,11-12,14H2,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H23N7O/c1-15-14-32-12-11-31(15)24-19-13-16(21-7-10-27-30(21)2)3-4-20(19)28-23(29-24)18-6-9-26-22-17(18)5-8-25-22/h3-10,13,15H,11-12,14H2,1-2H3,(H,25,26)/t15-/m1/s1
AuxInfo	1/1/N:23,24,1,2,5,3,4,9,7,8,19,20,6,21,22,12,10,13,11,14,15,16,18,17,29,25,26,27,28,30,31,32/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s5;s6;s1d6;s3d10;s2d11;d4s12;s10;s11;s13;;s19;;s21;s22;;s7d16;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:0,1.0056,0;.8679,1.5135,0;5.2134,1.0107,0;-.9673,-1.4976,0;3.5965,3.1876,0;.8679,-.4977,0;6.0843,1.5139,0;-1.9454,-1.7055,0;4.0056,4.1077,0;4.3449,2.5138,0;1.7371,0,0;;4.3394,1.5082,0;1.7358,1.0056,0;-.8653,-.5013,0;5.2169,3.0177,0;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;6.0812,2.5145,0;-2.4509,-.8422,0;2.6012,1.5123,0;3.4748,.0023,0;5.0073,4.0027,0;-1.7804,-.0941,0;2.6037,-2.2489,0;2.6035,-4.2593,0;-.4337,1.2543,0;.8679,2.0135,0;5.215,.5107,0;-.5953,-1.8316,0;3.1074,3.0835,0;.8677,-.9977,0;6.5177,1.2646,0;-2.1473,-2.1629,0;3.7555,4.5406,0;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;5.3418,4.3744,0;
Duplicates	CHEMBL5190917
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190917.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190917.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190917.sdf