CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110198_t0 (11011)

Formula C₂₀H₁₇Cl₂N₅O₅

MW 478.29

InChIKey NQCMOCVIJSQLOB-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 3.161

PSA 136.16

MR 113.162

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.75978

PM7_Total_Energy_ev -5625.03135

PM7_Electronic_Energy_ev -44536.45976

PM7_Dipole_Debye 5.71459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.801

PM7_LUMO_Energy_ev -1.16

PM7_COSMO_Area_square_ang 460.59

PM7_COSMO_Volue_cubic_ang 521.79

PM7_Electron_Affinity_ev 1.16

PM7_Ionization_Energy_ev 9.801

PM7_Energy_Gap_ev 8.641

PM7_Global_Hardness_ev 4.3205

PM7_Global_Softness_ev 0.23145469274389538

PM7_Chemical_Potential_ev -5.4805

PM7_Electronigativity_ev 5.4805

PM7_Back_Donation_Energy_ev -1.080125

PM7_Electrophilicity_ev 3.475972717278093

OPENEYE_Name [(3~{S})-3-(benzyloxycarbonylamino)-2-oxo-4-(1~{H}-tetrazol-5-yl)butyl] 2,6-dichlorobenzoate

SMILES c1ccc(cc1)COC(=O)NC(C(=O)COC(=O)c2c(cccc2Cl)Cl)Cc3nnn[nH]3

Canonical_SMILES O=C(N[C@H](C(=O)COC(=O)c1c(Cl)cccc1Cl)Cc1[nH]nnn1)OCc1ccccc1

InChI 1/C20H17Cl2N5O5/c21-13-7-4-8-14(22)18(13)19(29)31-11-16(28)15(9-17-24-26-27-25-17)23-20(30)32-10-12-5-2-1-3-6-12/h1-8,15H,9-11H2,(H,23,30)(H,24,25,26,27)/f/h23-24H

InChI_3D 1S/C20H17Cl2N5O5/c21-13-7-4-8-14(22)18(13)19(29)31-11-16(28)15(9-17-24-26-27-25-17)23-20(30)32-10-12-5-2-1-3-6-12/h1-8,15H,9-11H2,(H,23,30)(H,24,25,26,27)/t15-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,18,17,19,10,11,12,20,15,13,9,14,16,31,32,25,21,24,22,23,27,26,28,29,30/E:(2,3)(5,6)(7,8)(13,14)(21,22)(24,25)(26,27)/F:1,2,3,4,5,6,7,8,18,17,19,10,11,12,20,15,13,9,14,16,31,32,25,24,21,23,22,27,26,28,29,30/E:(2,3)(5,6)(7,8)(13,14)(21,22)/rA:49cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOClClHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s9;;;s10;s13;s15;s15s18;d13;s21;d22;s13s23;s16s20;d14;d15;d16;s14s19;s16s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s24;s25;/rC:-4.6394,6.2416,0;-4.9508,5.2913,0;-3.6619,6.4528,0;-7.413,-2.3367,0;-4.2779,4.5445,0;-2.989,5.706,0;-6.7392,-3.0756,0;-7.1056,-1.3796,0;-5.4538,-1.9102,0;-3.2935,4.7481,0;-5.7611,-2.8672,0;-6.1245,-1.1615,0;;-4.4757,-1.7019,0;-2.211,-.334,0;-2.2632,2.3112,0;-2.6241,4.0053,0;-.9512,.3086,0;-3.189,-.5423,0;-1.9024,.6172,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-1.5938,1.5684,0;-3.8062,-2.4447,0;-1.5415,-1.0768,0;-3.2413,2.1029,0;-4.1671,-.7507,0;-1.9546,3.2624,0;-5.0906,-3.6091,0;-5.8187,-.2094,0;-4.9741,6.613,0;-5.44,5.1878,0;-3.5083,6.9286,0;-7.9016,-2.443,0;-4.4336,4.0694,0;-2.5003,5.8117,0;-6.8921,-3.5517,0;-7.4426,-1.0102,0;-2.9955,3.6706,0;-2.2527,4.34,0;-.7969,.7842,0;-1.1055,-.167,0;-3.0849,-1.0314,0;-3.2932,-.0533,0;-2.378,.7715,0;.8065,1.0909,0;-1.1048,1.6726,0;

Duplicates CHEMBL110198_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110198_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110198_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110198_t0.sdf

Formula	C₂₀H₁₇Cl₂N₅O₅
MW	478.29
InChIKey	NQCMOCVIJSQLOB-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	3.161
PSA	136.16
MR	113.162
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.75978
PM7_Total_Energy_ev	-5625.03135
PM7_Electronic_Energy_ev	-44536.45976
PM7_Dipole_Debye	5.71459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.801
PM7_LUMO_Energy_ev	-1.16
PM7_COSMO_Area_square_ang	460.59
PM7_COSMO_Volue_cubic_ang	521.79
PM7_Electron_Affinity_ev	1.16
PM7_Ionization_Energy_ev	9.801
PM7_Energy_Gap_ev	8.641
PM7_Global_Hardness_ev	4.3205
PM7_Global_Softness_ev	0.23145469274389538
PM7_Chemical_Potential_ev	-5.4805
PM7_Electronigativity_ev	5.4805
PM7_Back_Donation_Energy_ev	-1.080125
PM7_Electrophilicity_ev	3.475972717278093
OPENEYE_Name	[(3~{S})-3-(benzyloxycarbonylamino)-2-oxo-4-(1~{H}-tetrazol-5-yl)butyl] 2,6-dichlorobenzoate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)COC(=O)c2c(cccc2Cl)Cl)Cc3nnn[nH]3
Canonical_SMILES	O=C(N[C@H](C(=O)COC(=O)c1c(Cl)cccc1Cl)Cc1[nH]nnn1)OCc1ccccc1
InChI	1/C20H17Cl2N5O5/c21-13-7-4-8-14(22)18(13)19(29)31-11-16(28)15(9-17-24-26-27-25-17)23-20(30)32-10-12-5-2-1-3-6-12/h1-8,15H,9-11H2,(H,23,30)(H,24,25,26,27)/f/h23-24H
InChI_3D	1S/C20H17Cl2N5O5/c21-13-7-4-8-14(22)18(13)19(29)31-11-16(28)15(9-17-24-26-27-25-17)23-20(30)32-10-12-5-2-1-3-6-12/h1-8,15H,9-11H2,(H,23,30)(H,24,25,26,27)/t15-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,18,17,19,10,11,12,20,15,13,9,14,16,31,32,25,21,24,22,23,27,26,28,29,30/E:(2,3)(5,6)(7,8)(13,14)(21,22)(24,25)(26,27)/F:1,2,3,4,5,6,7,8,18,17,19,10,11,12,20,15,13,9,14,16,31,32,25,24,21,23,22,27,26,28,29,30/E:(2,3)(5,6)(7,8)(13,14)(21,22)/rA:49cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOClClHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s9;;;s10;s13;s15;s15s18;d13;s21;d22;s13s23;s16s20;d14;d15;d16;s14s19;s16s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s24;s25;/rC:-4.6394,6.2416,0;-4.9508,5.2913,0;-3.6619,6.4528,0;-7.413,-2.3367,0;-4.2779,4.5445,0;-2.989,5.706,0;-6.7392,-3.0756,0;-7.1056,-1.3796,0;-5.4538,-1.9102,0;-3.2935,4.7481,0;-5.7611,-2.8672,0;-6.1245,-1.1615,0;;-4.4757,-1.7019,0;-2.211,-.334,0;-2.2632,2.3112,0;-2.6241,4.0053,0;-.9512,.3086,0;-3.189,-.5423,0;-1.9024,.6172,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-1.5938,1.5684,0;-3.8062,-2.4447,0;-1.5415,-1.0768,0;-3.2413,2.1029,0;-4.1671,-.7507,0;-1.9546,3.2624,0;-5.0906,-3.6091,0;-5.8187,-.2094,0;-4.9741,6.613,0;-5.44,5.1878,0;-3.5083,6.9286,0;-7.9016,-2.443,0;-4.4336,4.0694,0;-2.5003,5.8117,0;-6.8921,-3.5517,0;-7.4426,-1.0102,0;-2.9955,3.6706,0;-2.2527,4.34,0;-.7969,.7842,0;-1.1055,-.167,0;-3.0849,-1.0314,0;-3.2932,-.0533,0;-2.378,.7715,0;.8065,1.0909,0;-1.1048,1.6726,0;
Duplicates	CHEMBL110198_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110198_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110198_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110198_t0.sdf