CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197827_s0 (2540727)

Formula C₂₇H₃₃ClN₆O₃

MW 525.05

InChIKey AFTSDMFLFYYJPE-ULOXKXMCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.93

logP 4.1972

PSA 121.29

MR 144.305

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.64035

PM7_Total_Energy_ev -6031.16125

PM7_Electronic_Energy_ev -54417.69043

PM7_Dipole_Debye 2.83773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.571

PM7_LUMO_Energy_ev -1.01

PM7_COSMO_Area_square_ang 537.17

PM7_COSMO_Volue_cubic_ang 624.54

PM7_Electron_Affinity_ev 1.01

PM7_Ionization_Energy_ev 8.571

PM7_Energy_Gap_ev 7.561

PM7_Global_Hardness_ev 3.7805

PM7_Global_Softness_ev 0.264515275757175

PM7_Chemical_Potential_ev -4.7905

PM7_Electronigativity_ev 4.7905

PM7_Back_Donation_Energy_ev -0.945125

PM7_Electrophilicity_ev 3.035166016399947

OPENEYE_Name (2~{R})-2-[2-[[4-[(8-chloro-7-methyl-2-quinolyl)amino]cyclohexyl]methylamino]pyrimidin-5-yl]-3-hydroxy-~{N}-(oxetan-3-yl)propanamide

SMILES c1cc(c(c2c1ccc(n2)NC3CCC(CC3)CNc4ncc(cn4)C(C(=O)NC5COC5)CO)Cl)C

Canonical_SMILES OC[C@@H](c1cnc(nc1)NC[C@@H]1CC[C@@H](CC1)Nc1ccc2c(n1)c(Cl)c(cc2)C)C(=O)NC1COC1

InChI 1/C27H33ClN6O3/c1-16-2-5-18-6-9-23(34-25(18)24(16)28)32-20-7-3-17(4-8-20)10-29-27-30-11-19(12-31-27)22(13-35)26(36)33-21-14-37-15-21/h2,5-6,9,11-12,17,20-22,35H,3-4,7-8,10,13-15H2,1H3,(H,32,34)(H,33,36)(H,29,30,31)/f/h29,32-33H

InChI_3D 1S/C27H33ClN6O3/c1-16-2-5-18-6-9-23(34-25(18)24(16)28)32-20-7-3-17(4-8-20)10-29-27-30-11-19(12-31-27)22(13-35)26(36)33-21-14-37-15-21/h2,5-6,9,11-12,17,20-22,35H,3-4,7-8,10,13-15H2,1H3,(H,32,34)(H,33,36)(H,29,30,31)/t17-,20+,22-/m0/s1

AuxInfo 1/1/N:24,3,15,16,1,2,17,18,4,25,5,6,26,19,20,8,21,7,9,22,23,27,12,11,10,14,13,37,32,28,29,31,33,30,36,34,35/E:(3,4)(7,8)(11,12)(14,15)(30,31)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1s2;s3;d5s6;d7;d8s10;s4;;;;;s15;s16;;;s15s16;s17s18;s19s20;s8;s21;;s9s14s26;s5d13;d6s13;s10d12;s12s22;s13s25;s14s23;d14;s19s20;s26;s11;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s31;s32;s33;s36;/rC:.8707,-.4993,0;2.6039,-.5053,0;;3.4805,-.0073,0;11.9662,1.5711,0;12.8259,.064,0;1.7371,0,0;0,1.0089,0;12.834,1.064,0;1.7414,1.0089,0;.8707,1.5185,0;3.4848,1.0014,0;11.0908,.0733,0;13.8611,2.7982,0;7.2074,1.7262,0;7.5029,.0166,0;6.2169,1.555,0;6.5124,-.1546,0;13.0078,6.0515,0;12.6327,4.688,0;7.8454,.9561,0;5.8643,.6137,0;13.502,5.1822,0;-.8675,1.5063,0;9.3588,.0775,0;14.8495,1.0595,0;14.3553,1.9288,0;11.0904,1.0783,0;11.9586,-.4338,0;2.6125,1.5125,0;4.3535,1.4968,0;10.2236,-.4246,0;14.3669,3.6609,0;12.8611,2.8049,0;12.1386,5.5573,0;15.3437,.1902,0;.8707,2.5185,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4326,-.2506,0;3.9121,-.2597,0;11.9703,2.0711,0;13.2576,-.1883,0;7.6417,1.9739,0;7.0384,2.1968,0;7.5017,-.4834,0;7.9952,-.071,0;6.2195,2.055,0;5.7251,1.6454,0;6.0795,-.4049,0;6.6827,-.6247,0;13.4425,6.2986,0;12.7607,6.4861,0;12.198,4.4409,0;12.8798,4.2534,0;8.1684,1.3378,0;5.5424,.2311,0;13.9367,5.4293,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.755,0;9.1078,-.3549,0;9.6098,.5099,0;15.2842,1.3066,0;14.4148,.8124,0;14.79,2.1759,0;4.3561,1.9968,0;10.2224,-.9246,0;14.8668,3.6575,0;15.8437,.1868,0;

Duplicates CHEMBL5197827_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197827_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197827_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197827_s0.sdf

Formula	C₂₇H₃₃ClN₆O₃
MW	525.05
InChIKey	AFTSDMFLFYYJPE-ULOXKXMCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.93
logP	4.1972
PSA	121.29
MR	144.305
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.64035
PM7_Total_Energy_ev	-6031.16125
PM7_Electronic_Energy_ev	-54417.69043
PM7_Dipole_Debye	2.83773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.571
PM7_LUMO_Energy_ev	-1.01
PM7_COSMO_Area_square_ang	537.17
PM7_COSMO_Volue_cubic_ang	624.54
PM7_Electron_Affinity_ev	1.01
PM7_Ionization_Energy_ev	8.571
PM7_Energy_Gap_ev	7.561
PM7_Global_Hardness_ev	3.7805
PM7_Global_Softness_ev	0.264515275757175
PM7_Chemical_Potential_ev	-4.7905
PM7_Electronigativity_ev	4.7905
PM7_Back_Donation_Energy_ev	-0.945125
PM7_Electrophilicity_ev	3.035166016399947
OPENEYE_Name	(2~{R})-2-[2-[[4-[(8-chloro-7-methyl-2-quinolyl)amino]cyclohexyl]methylamino]pyrimidin-5-yl]-3-hydroxy-~{N}-(oxetan-3-yl)propanamide
SMILES	c1cc(c(c2c1ccc(n2)NC3CCC(CC3)CNc4ncc(cn4)C(C(=O)NC5COC5)CO)Cl)C
Canonical_SMILES	OC[C@@H](c1cnc(nc1)NC[C@@H]1CC[C@@H](CC1)Nc1ccc2c(n1)c(Cl)c(cc2)C)C(=O)NC1COC1
InChI	1/C27H33ClN6O3/c1-16-2-5-18-6-9-23(34-25(18)24(16)28)32-20-7-3-17(4-8-20)10-29-27-30-11-19(12-31-27)22(13-35)26(36)33-21-14-37-15-21/h2,5-6,9,11-12,17,20-22,35H,3-4,7-8,10,13-15H2,1H3,(H,32,34)(H,33,36)(H,29,30,31)/f/h29,32-33H
InChI_3D	1S/C27H33ClN6O3/c1-16-2-5-18-6-9-23(34-25(18)24(16)28)32-20-7-3-17(4-8-20)10-29-27-30-11-19(12-31-27)22(13-35)26(36)33-21-14-37-15-21/h2,5-6,9,11-12,17,20-22,35H,3-4,7-8,10,13-15H2,1H3,(H,32,34)(H,33,36)(H,29,30,31)/t17-,20+,22-/m0/s1
AuxInfo	1/1/N:24,3,15,16,1,2,17,18,4,25,5,6,26,19,20,8,21,7,9,22,23,27,12,11,10,14,13,37,32,28,29,31,33,30,36,34,35/E:(3,4)(7,8)(11,12)(14,15)(30,31)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1s2;s3;d5s6;d7;d8s10;s4;;;;;s15;s16;;;s15s16;s17s18;s19s20;s8;s21;;s9s14s26;s5d13;d6s13;s10d12;s12s22;s13s25;s14s23;d14;s19s20;s26;s11;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s31;s32;s33;s36;/rC:.8707,-.4993,0;2.6039,-.5053,0;;3.4805,-.0073,0;11.9662,1.5711,0;12.8259,.064,0;1.7371,0,0;0,1.0089,0;12.834,1.064,0;1.7414,1.0089,0;.8707,1.5185,0;3.4848,1.0014,0;11.0908,.0733,0;13.8611,2.7982,0;7.2074,1.7262,0;7.5029,.0166,0;6.2169,1.555,0;6.5124,-.1546,0;13.0078,6.0515,0;12.6327,4.688,0;7.8454,.9561,0;5.8643,.6137,0;13.502,5.1822,0;-.8675,1.5063,0;9.3588,.0775,0;14.8495,1.0595,0;14.3553,1.9288,0;11.0904,1.0783,0;11.9586,-.4338,0;2.6125,1.5125,0;4.3535,1.4968,0;10.2236,-.4246,0;14.3669,3.6609,0;12.8611,2.8049,0;12.1386,5.5573,0;15.3437,.1902,0;.8707,2.5185,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4326,-.2506,0;3.9121,-.2597,0;11.9703,2.0711,0;13.2576,-.1883,0;7.6417,1.9739,0;7.0384,2.1968,0;7.5017,-.4834,0;7.9952,-.071,0;6.2195,2.055,0;5.7251,1.6454,0;6.0795,-.4049,0;6.6827,-.6247,0;13.4425,6.2986,0;12.7607,6.4861,0;12.198,4.4409,0;12.8798,4.2534,0;8.1684,1.3378,0;5.5424,.2311,0;13.9367,5.4293,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.755,0;9.1078,-.3549,0;9.6098,.5099,0;15.2842,1.3066,0;14.4148,.8124,0;14.79,2.1759,0;4.3561,1.9968,0;10.2224,-.9246,0;14.8668,3.6575,0;15.8437,.1868,0;
Duplicates	CHEMBL5197827_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197827_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197827_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197827_s0.sdf