CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189225_s0_t1 (2531287)

Formula C₁₉H₂₅ClN₆O

MW 388.9

InChIKey RXPJSZGVMJGXNG-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 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.5244

PSA 86

MR 117.931

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.12884

PM7_Total_Energy_ev -4349.44722

PM7_Electronic_Energy_ev -36682.56501

PM7_Dipole_Debye 4.2721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.732

PM7_LUMO_Energy_ev -1.35

PM7_COSMO_Area_square_ang 389.68

PM7_COSMO_Volue_cubic_ang 461.22

PM7_Electron_Affinity_ev 1.35

PM7_Ionization_Energy_ev 8.732

PM7_Energy_Gap_ev 7.382

PM7_Global_Hardness_ev 3.691

PM7_Global_Softness_ev 0.270929287455974

PM7_Chemical_Potential_ev -5.041

PM7_Electronigativity_ev 5.041

PM7_Back_Donation_Energy_ev -0.92275

PM7_Electrophilicity_ev 3.4423843131942564

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

SMILES c1c2cnc(nc2cc(c1Cl)N3CCC(C(C3)C)(C)O)NC4CN=NC4C

Canonical_SMILES C[C@@H]1N=NC[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/h6-8,11-12,16,27H,4-5,9-10H2,1-3H3,(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/h6-8,11-12,16,27H,4-5,9-10H2,1-3H3,(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;s9;s15d22;s6s11s12;s8s13;s16;s7;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;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;3.3428,3.154,0;-2.6115,1.5031,0;-1.7395,1.0031,0;-.8764,2.5082,0;4.3388,3.2582,0;-1.7484,3.0082,0;4.5447,4.2367,0;-2.6115,2.5031,0;-.6287,4.3532,0;5.2597,5.834,0;-3.2164,4.1453,0;3.4748,.0023,0;2.6012,1.5123,0;2.9337,4.0683,0;3.6804,4.7403,0;-.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;2.8674,2.999,0;3.4468,2.665,0;-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;4.8361,3.2065,0;-2.0716,3.3897,0;5.0202,4.0822,0;-.2445,4.0333,0;-1.013,4.6731,0;-.3088,4.7374,0;5.716,5.6297,0;4.8033,6.0382,0;5.4639,6.2903,0;-3.6856,3.9724,0;-2.7473,4.3181,0;-3.3893,4.6144,0;4.7725,1.2583,0;-4.6565,2.5783,0;

Duplicates CHEMBL5189225_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189225_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189225_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189225_s0_t1.sdf

Formula	C₁₉H₂₅ClN₆O
MW	388.9
InChIKey	RXPJSZGVMJGXNG-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	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.5244
PSA	86
MR	117.931
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.12884
PM7_Total_Energy_ev	-4349.44722
PM7_Electronic_Energy_ev	-36682.56501
PM7_Dipole_Debye	4.2721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.732
PM7_LUMO_Energy_ev	-1.35
PM7_COSMO_Area_square_ang	389.68
PM7_COSMO_Volue_cubic_ang	461.22
PM7_Electron_Affinity_ev	1.35
PM7_Ionization_Energy_ev	8.732
PM7_Energy_Gap_ev	7.382
PM7_Global_Hardness_ev	3.691
PM7_Global_Softness_ev	0.270929287455974
PM7_Chemical_Potential_ev	-5.041
PM7_Electronigativity_ev	5.041
PM7_Back_Donation_Energy_ev	-0.92275
PM7_Electrophilicity_ev	3.4423843131942564
OPENEYE_Name	(1~{R},3~{R},4~{R})-1-[6-chloro-2-[[(3~{S},4~{R})-3-methyl-4,5-dihydro-3~{H}-pyrazol-4-yl]amino]quinazolin-7-yl]-3,4-dimethyl-piperidin-4-ol
SMILES	c1c2cnc(nc2cc(c1Cl)N3CCC(C(C3)C)(C)O)NC4CN=NC4C
Canonical_SMILES	C[C@@H]1N=NC[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/h6-8,11-12,16,27H,4-5,9-10H2,1-3H3,(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/h6-8,11-12,16,27H,4-5,9-10H2,1-3H3,(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;s9;s15d22;s6s11s12;s8s13;s16;s7;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;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;3.3428,3.154,0;-2.6115,1.5031,0;-1.7395,1.0031,0;-.8764,2.5082,0;4.3388,3.2582,0;-1.7484,3.0082,0;4.5447,4.2367,0;-2.6115,2.5031,0;-.6287,4.3532,0;5.2597,5.834,0;-3.2164,4.1453,0;3.4748,.0023,0;2.6012,1.5123,0;2.9337,4.0683,0;3.6804,4.7403,0;-.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;2.8674,2.999,0;3.4468,2.665,0;-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;4.8361,3.2065,0;-2.0716,3.3897,0;5.0202,4.0822,0;-.2445,4.0333,0;-1.013,4.6731,0;-.3088,4.7374,0;5.716,5.6297,0;4.8033,6.0382,0;5.4639,6.2903,0;-3.6856,3.9724,0;-2.7473,4.3181,0;-3.3893,4.6144,0;4.7725,1.2583,0;-4.6565,2.5783,0;
Duplicates	CHEMBL5189225_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189225_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189225_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189225_s0_t1.sdf