CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189225_s0_t0 (2531286)

Formula C₁₉H₂₅ClN₆O

MW 388.9

InChIKey MPCUNIBDWNYAQP-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 2.5408

PSA 85.67

MR 120.151

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.91735

PM7_Total_Energy_ev -4349.44864

PM7_Electronic_Energy_ev -36692.863

PM7_Dipole_Debye 3.43763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -1.308

PM7_COSMO_Area_square_ang 389.61

PM7_COSMO_Volue_cubic_ang 460.85

PM7_Electron_Affinity_ev 1.308

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 7.398

PM7_Global_Hardness_ev 3.699

PM7_Global_Softness_ev 0.2703433360367667

PM7_Chemical_Potential_ev -5.007

PM7_Electronigativity_ev 5.007

PM7_Back_Donation_Energy_ev -0.92475

PM7_Electrophilicity_ev 3.3887603406326035

OPENEYE_Name (1~{R},3~{R},4~{R})-1-[6-chloro-2-[[(4~{S},5~{S})-5-methyl-4,5-dihydro-1~{H}-pyrazol-4-yl]amino]quinazolin-7-yl]-3,4-dimethyl-piperidin-4-ol

SMILES c1c2cnc(nc2cc(c1Cl)N3CCC(C(C3)C)(C)O)NC4C=NNC4C

Canonical_SMILES C[C@@H]1NN=C[C@H]1Nc1ncc2c(n1)cc(c(c2)Cl)N1CC[C@@]([C@@H](C1)C)(C)O

InChI 1/C19H25ClN6O/c1-11-10-26(5-4-19(11,3)27)17-7-15-13(6-14(17)20)8-21-18(23-15)24-16-9-22-25-12(16)2/h6-9,11-12,16,25,27H,4-5,10H2,1-3H3,(H,21,23,24)/f/h24H

InChI_3D 1S/C19H25ClN6O/c1-11-10-26(5-4-19(11,3)27)17-7-15-13(6-14(17)20)8-21-18(23-15)24-16-9-22-25-12(16)2/h6-9,11-12,16,25,27H,4-5,10H2,1-3H3,(H,21,23,24)/t11-,12+,16-,19-/m1/s1

AuxInfo 1/1/N:17,18,19,10,11,1,2,3,9,12,14,15,4,7,5,13,6,8,16,27,20,22,21,25,23,24,26/F:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;d2s4;s2;s1d6;;;;s10;;s9;s12;s13;s10s14;s14;s15;s16;d3s8;s5d8;d9;s15s22;s6s11s12;s8s13;s16;s7;s1;s2;s3;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s23;s25;s26;/rC:.8679,-.4977,0;.8679,1.5135,0;2.6038,-.4989,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;;3.4735,1.0079,0;5.3352,2.4047,0;-2.6115,1.5031,0;-1.7395,1.0031,0;-.8764,2.5082,0;4.3391,2.5082,0;-1.7484,3.0082,0;4.1326,3.4865,0;-2.6115,2.5031,0;-.6287,4.3532,0;3.7234,4.399,0;-3.2164,4.1453,0;3.4748,.0023,0;2.6012,1.5123,0;5.7437,3.3191,0;4.9966,3.9908,0;-.8675,1.5031,0;4.3394,1.5082,0;-4.3343,2.1959,0;-.8653,-.5013,0;.8677,-.9977,0;.8679,2.0135,0;2.6038,-.9989,0;5.5852,1.9716,0;-3.1039,1.5894,0;-2.7815,1.0329,0;-2.0605,.6197,0;-1.4184,.6197,0;-.3834,2.4247,0;-.7077,2.9788,0;3.8418,2.4562,0;-2.0716,3.3897,0;3.6571,3.3318,0;-.2445,4.0333,0;-1.013,4.6731,0;-.3088,4.7374,0;3.2672,4.1945,0;4.1797,4.6036,0;3.5189,4.8553,0;-3.6856,3.9724,0;-2.7473,4.3181,0;-3.3893,4.6144,0;5.0475,4.4882,0;4.7725,1.2583,0;-4.6565,2.5783,0;

Duplicates CHEMBL5189225_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189225_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189225_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189225_s0_t0.sdf

Formula	C₁₉H₂₅ClN₆O
MW	388.9
InChIKey	MPCUNIBDWNYAQP-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	2.5408
PSA	85.67
MR	120.151
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.91735
PM7_Total_Energy_ev	-4349.44864
PM7_Electronic_Energy_ev	-36692.863
PM7_Dipole_Debye	3.43763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-1.308
PM7_COSMO_Area_square_ang	389.61
PM7_COSMO_Volue_cubic_ang	460.85
PM7_Electron_Affinity_ev	1.308
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	7.398
PM7_Global_Hardness_ev	3.699
PM7_Global_Softness_ev	0.2703433360367667
PM7_Chemical_Potential_ev	-5.007
PM7_Electronigativity_ev	5.007
PM7_Back_Donation_Energy_ev	-0.92475
PM7_Electrophilicity_ev	3.3887603406326035
OPENEYE_Name	(1~{R},3~{R},4~{R})-1-[6-chloro-2-[[(4~{S},5~{S})-5-methyl-4,5-dihydro-1~{H}-pyrazol-4-yl]amino]quinazolin-7-yl]-3,4-dimethyl-piperidin-4-ol
SMILES	c1c2cnc(nc2cc(c1Cl)N3CCC(C(C3)C)(C)O)NC4C=NNC4C
Canonical_SMILES	C[C@@H]1NN=C[C@H]1Nc1ncc2c(n1)cc(c(c2)Cl)N1CC[C@@]([C@@H](C1)C)(C)O
InChI	1/C19H25ClN6O/c1-11-10-26(5-4-19(11,3)27)17-7-15-13(6-14(17)20)8-21-18(23-15)24-16-9-22-25-12(16)2/h6-9,11-12,16,25,27H,4-5,10H2,1-3H3,(H,21,23,24)/f/h24H
InChI_3D	1S/C19H25ClN6O/c1-11-10-26(5-4-19(11,3)27)17-7-15-13(6-14(17)20)8-21-18(23-15)24-16-9-22-25-12(16)2/h6-9,11-12,16,25,27H,4-5,10H2,1-3H3,(H,21,23,24)/t11-,12+,16-,19-/m1/s1
AuxInfo	1/1/N:17,18,19,10,11,1,2,3,9,12,14,15,4,7,5,13,6,8,16,27,20,22,21,25,23,24,26/F:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;d2s4;s2;s1d6;;;;s10;;s9;s12;s13;s10s14;s14;s15;s16;d3s8;s5d8;d9;s15s22;s6s11s12;s8s13;s16;s7;s1;s2;s3;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s23;s25;s26;/rC:.8679,-.4977,0;.8679,1.5135,0;2.6038,-.4989,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;;3.4735,1.0079,0;5.3352,2.4047,0;-2.6115,1.5031,0;-1.7395,1.0031,0;-.8764,2.5082,0;4.3391,2.5082,0;-1.7484,3.0082,0;4.1326,3.4865,0;-2.6115,2.5031,0;-.6287,4.3532,0;3.7234,4.399,0;-3.2164,4.1453,0;3.4748,.0023,0;2.6012,1.5123,0;5.7437,3.3191,0;4.9966,3.9908,0;-.8675,1.5031,0;4.3394,1.5082,0;-4.3343,2.1959,0;-.8653,-.5013,0;.8677,-.9977,0;.8679,2.0135,0;2.6038,-.9989,0;5.5852,1.9716,0;-3.1039,1.5894,0;-2.7815,1.0329,0;-2.0605,.6197,0;-1.4184,.6197,0;-.3834,2.4247,0;-.7077,2.9788,0;3.8418,2.4562,0;-2.0716,3.3897,0;3.6571,3.3318,0;-.2445,4.0333,0;-1.013,4.6731,0;-.3088,4.7374,0;3.2672,4.1945,0;4.1797,4.6036,0;3.5189,4.8553,0;-3.6856,3.9724,0;-2.7473,4.3181,0;-3.3893,4.6144,0;5.0475,4.4882,0;4.7725,1.2583,0;-4.6565,2.5783,0;
Duplicates	CHEMBL5189225_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189225_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189225_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189225_s0_t0.sdf