CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188215_t0 (2530174)

Formula C₂₂H₂₀ClFN₁₀O₂

MW 510.92

InChIKey DBSRNSKYACTYPW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 12

HB_Donor 0

HB_Acceptor 7

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.87

logP 2.5997

PSA 124.83

MR 130.901

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.31444

PM7_Total_Energy_ev -6149.86444

PM7_Electronic_Energy_ev -54319.67814

PM7_Dipole_Debye 10.09826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.168

PM7_LUMO_Energy_ev -2.033

PM7_COSMO_Area_square_ang 478.97

PM7_COSMO_Volue_cubic_ang 565.64

PM7_Electron_Affinity_ev 2.033

PM7_Ionization_Energy_ev 9.168

PM7_Energy_Gap_ev 7.135

PM7_Global_Hardness_ev 3.5675

PM7_Global_Softness_ev 0.2803083391730904

PM7_Chemical_Potential_ev -5.6005

PM7_Electronigativity_ev 5.6005

PM7_Back_Donation_Energy_ev -0.891875

PM7_Electrophilicity_ev 4.396019656622284

OPENEYE_Name 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1~{R})-3-methoxy-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxido-pyridin-1-ium

SMILES c1cc([n+](cc1c2c(ccc(c2F)Cl)n3cnnn3)[O-])C(CCOC)n4cc(cn4)c5cnnn5C

Canonical_SMILES COCC[C@H](C1CCC(CN1O)c1c(F)c(Cl)ccc1n1cnnn1)n1ncc(c1)c1cnnn1C

InChI 1/C22H20ClFN10O2/c1-31-20(10-25-29-31)15-9-27-32(11-15)17(7-8-36-2)18-5-3-14(12-34(18)35)21-19(33-13-26-28-30-33)6-4-16(23)22(21)24/h3-6,9-13,17H,7-8H2,1-2H3

InChI_3D 1S/C22H26ClFN10O2/c1-31-20(10-25-29-31)15-9-27-32(11-15)17(7-8-36-2)18-5-3-14(12-34(18)35)21-19(33-13-26-28-30-33)6-4-16(23)22(21)24/h4,6,9-11,13-14,17-18,35H,3,5,7-8,12H2,1-2H3/t14?,17-,18?/m1/s1

AuxInfo 1/0/N:18,19,1,3,4,2,20,21,5,6,7,8,9,10,11,15,22,17,13,16,12,14,36,35,23,25,24,26,27,28,31,29,30,32,33,34/CRV:34.5/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNN+O-OFClHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;;s1d8;s5d7;s10;s2d12;s12;s3d14;d6s11;s4;;;;s20;s17s20;s6;d5;d9;s25;d23;d26;s7s22s24;s9s13s28;s16s18s27;s8d17;s32;s19s21;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;/rC:;4.1168,-.3797,0;4.1168,-1.3849,0;-.8675,.4975,0;-4.1874,2.8319,0;-5.0797,4.8145,0;-2.7111,3.4932,0;.8675,1.5027,0;4.0575,1.7075,0;.8675,.4975,0;-3.6911,3.7,0;2.3818,-.3797,0;3.2493,.1178,0;2.3818,-1.3849,0;3.2493,-1.8926,0;-4.1004,4.6123,0;-.8675,1.5027,0;-2.6057,5.5849,0;-3.7248,-1.4698,0;-2.2324,1.1326,0;-2.7299,.2651,0;-1.735,2.0001,0;-5.1877,5.8101,0;-3.5194,2.0872,0;3.7524,2.6598,0;2.7509,2.6614,0;-4.275,6.2227,0;2.4377,1.7099,0;-2.6025,2.4976,0;3.2493,1.1178,0;-3.6001,5.4786,0;0,2.0104,0;0,3.0104,0;-3.2273,-.6023,0;1.5143,-1.8823,0;3.2493,-2.8926,0;0,-.5,0;4.5494,-.1291,0;4.5505,-1.6336,0;-1.3001,.2469,0;-4.6846,2.7791,0;-5.4497,4.4782,0;-2.3405,3.8288,0;1.3012,1.7514,0;4.5328,1.5524,0;-2.5526,5.0877,0;-2.6589,6.082,0;-2.1086,5.638,0;-4.1585,-1.2211,0;-3.291,-1.7186,0;-3.9735,-1.9036,0;-2.6662,1.3814,0;-1.7987,.8839,0;-2.2961,.0164,0;-3.1636,.5139,0;-1.4863,2.4339,0;

Duplicates CHEMBL5188215_t0;CHEMBL5188215_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188215_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188215_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188215_t0.sdf

Formula	C₂₂H₂₀ClFN₁₀O₂
MW	510.92
InChIKey	DBSRNSKYACTYPW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	12
HB_Donor	0
HB_Acceptor	7
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.87
logP	2.5997
PSA	124.83
MR	130.901
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.31444
PM7_Total_Energy_ev	-6149.86444
PM7_Electronic_Energy_ev	-54319.67814
PM7_Dipole_Debye	10.09826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.168
PM7_LUMO_Energy_ev	-2.033
PM7_COSMO_Area_square_ang	478.97
PM7_COSMO_Volue_cubic_ang	565.64
PM7_Electron_Affinity_ev	2.033
PM7_Ionization_Energy_ev	9.168
PM7_Energy_Gap_ev	7.135
PM7_Global_Hardness_ev	3.5675
PM7_Global_Softness_ev	0.2803083391730904
PM7_Chemical_Potential_ev	-5.6005
PM7_Electronigativity_ev	5.6005
PM7_Back_Donation_Energy_ev	-0.891875
PM7_Electrophilicity_ev	4.396019656622284
OPENEYE_Name	5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1~{R})-3-methoxy-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxido-pyridin-1-ium
SMILES	c1cc([n+](cc1c2c(ccc(c2F)Cl)n3cnnn3)[O-])C(CCOC)n4cc(cn4)c5cnnn5C
Canonical_SMILES	COCC[C@H](C1CCC(CN1O)c1c(F)c(Cl)ccc1n1cnnn1)n1ncc(c1)c1cnnn1C
InChI	1/C22H20ClFN10O2/c1-31-20(10-25-29-31)15-9-27-32(11-15)17(7-8-36-2)18-5-3-14(12-34(18)35)21-19(33-13-26-28-30-33)6-4-16(23)22(21)24/h3-6,9-13,17H,7-8H2,1-2H3
InChI_3D	1S/C22H26ClFN10O2/c1-31-20(10-25-29-31)15-9-27-32(11-15)17(7-8-36-2)18-5-3-14(12-34(18)35)21-19(33-13-26-28-30-33)6-4-16(23)22(21)24/h4,6,9-11,13-14,17-18,35H,3,5,7-8,12H2,1-2H3/t14?,17-,18?/m1/s1
AuxInfo	1/0/N:18,19,1,3,4,2,20,21,5,6,7,8,9,10,11,15,22,17,13,16,12,14,36,35,23,25,24,26,27,28,31,29,30,32,33,34/CRV:34.5/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNN+O-OFClHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;;s1d8;s5d7;s10;s2d12;s12;s3d14;d6s11;s4;;;;s20;s17s20;s6;d5;d9;s25;d23;d26;s7s22s24;s9s13s28;s16s18s27;s8d17;s32;s19s21;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;/rC:;4.1168,-.3797,0;4.1168,-1.3849,0;-.8675,.4975,0;-4.1874,2.8319,0;-5.0797,4.8145,0;-2.7111,3.4932,0;.8675,1.5027,0;4.0575,1.7075,0;.8675,.4975,0;-3.6911,3.7,0;2.3818,-.3797,0;3.2493,.1178,0;2.3818,-1.3849,0;3.2493,-1.8926,0;-4.1004,4.6123,0;-.8675,1.5027,0;-2.6057,5.5849,0;-3.7248,-1.4698,0;-2.2324,1.1326,0;-2.7299,.2651,0;-1.735,2.0001,0;-5.1877,5.8101,0;-3.5194,2.0872,0;3.7524,2.6598,0;2.7509,2.6614,0;-4.275,6.2227,0;2.4377,1.7099,0;-2.6025,2.4976,0;3.2493,1.1178,0;-3.6001,5.4786,0;0,2.0104,0;0,3.0104,0;-3.2273,-.6023,0;1.5143,-1.8823,0;3.2493,-2.8926,0;0,-.5,0;4.5494,-.1291,0;4.5505,-1.6336,0;-1.3001,.2469,0;-4.6846,2.7791,0;-5.4497,4.4782,0;-2.3405,3.8288,0;1.3012,1.7514,0;4.5328,1.5524,0;-2.5526,5.0877,0;-2.6589,6.082,0;-2.1086,5.638,0;-4.1585,-1.2211,0;-3.291,-1.7186,0;-3.9735,-1.9036,0;-2.6662,1.3814,0;-1.7987,.8839,0;-2.2961,.0164,0;-3.1636,.5139,0;-1.4863,2.4339,0;
Duplicates	CHEMBL5188215_t0;CHEMBL5188215_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188215_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188215_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188215_t0.sdf