CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185699 (2527495)

Formula C₂₃H₁₆ClF₃N₆O

MW 484.87

InChIKey NIEGMNQMZGWIOB-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 5.035

PSA 77.63

MR 124.438

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.07427

PM7_Total_Energy_ev -6115.85854

PM7_Electronic_Energy_ev -48428.80997

PM7_Dipole_Debye 5.41291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.824

PM7_LUMO_Energy_ev -1.786

PM7_COSMO_Area_square_ang 445.98

PM7_COSMO_Volue_cubic_ang 513.11

PM7_Electron_Affinity_ev 1.786

PM7_Ionization_Energy_ev 8.824

PM7_Energy_Gap_ev 7.038

PM7_Global_Hardness_ev 3.519

PM7_Global_Softness_ev 0.2841716396703609

PM7_Chemical_Potential_ev -5.305

PM7_Electronigativity_ev 5.305

PM7_Back_Donation_Energy_ev -0.87975

PM7_Electrophilicity_ev 3.998724779766979

OPENEYE_Name 8-(4-chlorophenyl)-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one

SMILES c1cc(ccc1c2c3c(cn(c2=O)c4ccc5c(c4)n(cn5)C)cnc(n3)NCC(F)(F)F)Cl

Canonical_SMILES Clc1ccc(cc1)c1c2nc(NCC(F)(F)F)ncc2cn(c1=O)c1ccc2c(c1)n(C)cn2

InChI 1/C23H16ClF3N6O/c1-32-12-30-17-7-6-16(8-18(17)32)33-10-14-9-28-22(29-11-23(25,26)27)31-20(14)19(21(33)34)13-2-4-15(24)5-3-13/h2-10,12H,11H2,1H3,(H,29,31)/f/h29H

InChI_3D 1S/C23H16ClF3N6O/c1-32-12-30-17-7-6-16(8-18(17)32)33-10-14-9-28-22(29-11-23(25,26)27)31-20(14)19(21(33)34)13-2-4-15(24)5-3-13/h2-10,12H,11H2,1H3,(H,29,31)

AuxInfo 1/1/N:21,1,2,5,6,4,3,7,15,14,22,8,9,17,13,12,10,11,16,18,19,20,23,34,31,32,33,25,29,24,26,27,28,30/E:(2,3)(4,5)(25,26,27)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFClHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;s1d2;s3;s7d10;s4d7;s5d6;;;s9;d14s15;d16s17;s16;;;;s22;d8s10;d15s20;s18d20;s8s11s21;s12s14s19;s20s22;d19;s23;s23;s23;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s21;s21;s21;s22;s22;s29;/rC:3.4711,-1.9965,0;1.7361,-1.9963,0;6.0756,1.5034,0;5.2091,1.0029,0;3.471,-3.0017,0;1.736,-3.0015,0;4.3362,2.5138,0;6.4253,4.0964,0;2.6037,-1.4989,0;6.0822,2.5034,0;5.2114,3.0093,0;4.3394,1.5081,0;2.6034,-3.5093,0;2.6012,1.5124,0;.8679,1.5135,0;2.6038,-.4989,0;1.7358,1.0057,0;1.7371,0,0;3.4748,.0022,0;;4.7564,4.7386,0;-.8639,-1.5012,0;-.8625,-2.5012,0;6.8325,3.1753,0;0,1.0057,0;.8679,-.4978,0;5.4235,3.9937,0;3.4735,1.0079,0;-.8653,-.5012,0;4.3408,-.4979,0;.1375,-2.4998,0;-1.8625,-2.5026,0;-.8611,-3.5012,0;2.6033,-4.5093,0;3.9038,-1.7459,0;1.3035,-1.7456,0;6.5078,1.252,0;5.2085,.5029,0;3.9047,-3.2505,0;1.3022,-3.2502,0;3.9038,2.7649,0;6.6764,4.5288,0;2.5999,2.0124,0;.8679,2.0135,0;5.1289,5.0722,0;4.3839,4.405,0;4.4228,5.1111,0;-1.3639,-1.5019,0;-.3639,-1.5005,0;-1.2987,-.2518,0;

Duplicates CHEMBL5185699

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185699.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185699.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185699.sdf

Formula	C₂₃H₁₆ClF₃N₆O
MW	484.87
InChIKey	NIEGMNQMZGWIOB-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	5.035
PSA	77.63
MR	124.438
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.07427
PM7_Total_Energy_ev	-6115.85854
PM7_Electronic_Energy_ev	-48428.80997
PM7_Dipole_Debye	5.41291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.824
PM7_LUMO_Energy_ev	-1.786
PM7_COSMO_Area_square_ang	445.98
PM7_COSMO_Volue_cubic_ang	513.11
PM7_Electron_Affinity_ev	1.786
PM7_Ionization_Energy_ev	8.824
PM7_Energy_Gap_ev	7.038
PM7_Global_Hardness_ev	3.519
PM7_Global_Softness_ev	0.2841716396703609
PM7_Chemical_Potential_ev	-5.305
PM7_Electronigativity_ev	5.305
PM7_Back_Donation_Energy_ev	-0.87975
PM7_Electrophilicity_ev	3.998724779766979
OPENEYE_Name	8-(4-chlorophenyl)-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one
SMILES	c1cc(ccc1c2c3c(cn(c2=O)c4ccc5c(c4)n(cn5)C)cnc(n3)NCC(F)(F)F)Cl
Canonical_SMILES	Clc1ccc(cc1)c1c2nc(NCC(F)(F)F)ncc2cn(c1=O)c1ccc2c(c1)n(C)cn2
InChI	1/C23H16ClF3N6O/c1-32-12-30-17-7-6-16(8-18(17)32)33-10-14-9-28-22(29-11-23(25,26)27)31-20(14)19(21(33)34)13-2-4-15(24)5-3-13/h2-10,12H,11H2,1H3,(H,29,31)/f/h29H
InChI_3D	1S/C23H16ClF3N6O/c1-32-12-30-17-7-6-16(8-18(17)32)33-10-14-9-28-22(29-11-23(25,26)27)31-20(14)19(21(33)34)13-2-4-15(24)5-3-13/h2-10,12H,11H2,1H3,(H,29,31)
AuxInfo	1/1/N:21,1,2,5,6,4,3,7,15,14,22,8,9,17,13,12,10,11,16,18,19,20,23,34,31,32,33,25,29,24,26,27,28,30/E:(2,3)(4,5)(25,26,27)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFClHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;s1d2;s3;s7d10;s4d7;s5d6;;;s9;d14s15;d16s17;s16;;;;s22;d8s10;d15s20;s18d20;s8s11s21;s12s14s19;s20s22;d19;s23;s23;s23;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s21;s21;s21;s22;s22;s29;/rC:3.4711,-1.9965,0;1.7361,-1.9963,0;6.0756,1.5034,0;5.2091,1.0029,0;3.471,-3.0017,0;1.736,-3.0015,0;4.3362,2.5138,0;6.4253,4.0964,0;2.6037,-1.4989,0;6.0822,2.5034,0;5.2114,3.0093,0;4.3394,1.5081,0;2.6034,-3.5093,0;2.6012,1.5124,0;.8679,1.5135,0;2.6038,-.4989,0;1.7358,1.0057,0;1.7371,0,0;3.4748,.0022,0;;4.7564,4.7386,0;-.8639,-1.5012,0;-.8625,-2.5012,0;6.8325,3.1753,0;0,1.0057,0;.8679,-.4978,0;5.4235,3.9937,0;3.4735,1.0079,0;-.8653,-.5012,0;4.3408,-.4979,0;.1375,-2.4998,0;-1.8625,-2.5026,0;-.8611,-3.5012,0;2.6033,-4.5093,0;3.9038,-1.7459,0;1.3035,-1.7456,0;6.5078,1.252,0;5.2085,.5029,0;3.9047,-3.2505,0;1.3022,-3.2502,0;3.9038,2.7649,0;6.6764,4.5288,0;2.5999,2.0124,0;.8679,2.0135,0;5.1289,5.0722,0;4.3839,4.405,0;4.4228,5.1111,0;-1.3639,-1.5019,0;-.3639,-1.5005,0;-1.2987,-.2518,0;
Duplicates	CHEMBL5185699
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185699.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185699.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185699.sdf