CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107905_t0 (8460)

Formula C₁₉H₁₈ClN₃O₄

MW 387.82

InChIKey ZFBHHYXNZPTIJA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 4.8633

PSA 93.26

MR 103.166

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.93577

PM7_Total_Energy_ev -4579.84397

PM7_Electronic_Energy_ev -34832.15765

PM7_Dipole_Debye 3.36428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.543

PM7_LUMO_Energy_ev -1.787

PM7_COSMO_Area_square_ang 397.77

PM7_COSMO_Volue_cubic_ang 438.03

PM7_Electron_Affinity_ev 1.787

PM7_Ionization_Energy_ev 9.543

PM7_Energy_Gap_ev 7.756

PM7_Global_Hardness_ev 3.878

PM7_Global_Softness_ev 0.25786487880350695

PM7_Chemical_Potential_ev -5.665

PM7_Electronigativity_ev 5.665

PM7_Back_Donation_Energy_ev -0.9695

PM7_Electrophilicity_ev 4.1377288550799385

OPENEYE_Name butyl 2-[2-(4-chlorophenyl)-6-nitro-imidazo[1,2-a]pyridin-3-yl]acetate

SMILES c1cc(ccc1c2c(n3c(n2)ccc(c3)[N+](=O)[O-])CC(=O)OCCCC)Cl

Canonical_SMILES CCCCOC(=O)Cc1c(nc2n1cc(cc2)[N](=O)O)c1ccc(cc1)Cl

InChI 1/C19H18ClN3O4/c1-2-3-10-27-18(24)11-16-19(13-4-6-14(20)7-5-13)21-17-9-8-15(23(25)26)12-22(16)17/h4-9,12H,2-3,10-11H2,1H3

InChI_3D 1S/C19H19ClN3O4/c1-2-3-10-27-18(24)11-16-19(13-4-6-14(20)7-5-13)21-17-9-8-15(23(25)26)12-22(16)17/h4-9,12H,2-3,10-11H2,1H3,(H,25,26)

AuxInfo 1/0/N:15,17,18,1,2,3,4,11,10,19,16,12,5,6,13,8,9,14,7,27,20,21,22,24,23,25,26/E:(4,5)(6,7)(25,26)/CRV:23.5/rA:45nCCCCCCCCCCCCCCCCCCCNNN+O-OOOClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;s9;d10;;s11d12;;;s8s14;s15;s17;s18;s7d9;s8s9s12;s13;s22;d14;d22;s14s19;s6;s1;s2;s3;s4;s10;s11;s12;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:4.7832,1.3698,0;4.7833,-.3652,0;5.7884,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;6.2962,.5024,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;3.3119,3.2189,0;5.5263,7.231,0;3.0029,2.2678,0;5.2172,6.2799,0;4.9082,5.3289,0;4.5991,4.3778,0;2.6938,-.3126,0;1.736,1.0058,0;-.8675,1.5033,0;-1.732,1.0008,0;2.6428,3.9621,0;-.8704,2.5033,0;4.2901,3.4268,0;7.2962,.5024,0;4.5326,1.8024,0;4.5327,-.7979,0;6.0371,1.8036,0;6.0373,-.7989,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;6.0018,7.0764,0;5.0507,7.3855,0;5.6808,7.7065,0;3.4784,2.1133,0;2.5273,2.4224,0;4.7417,6.4344,0;5.6927,6.1254,0;4.4326,5.4834,0;5.3837,5.1743,0;4.1236,4.5323,0;5.0746,4.2233,0;

Duplicates CHEMBL107905_t0;CHEMBL107905_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107905_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107905_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107905_t0.sdf

Formula	C₁₉H₁₈ClN₃O₄
MW	387.82
InChIKey	ZFBHHYXNZPTIJA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	4.8633
PSA	93.26
MR	103.166
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.93577
PM7_Total_Energy_ev	-4579.84397
PM7_Electronic_Energy_ev	-34832.15765
PM7_Dipole_Debye	3.36428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.543
PM7_LUMO_Energy_ev	-1.787
PM7_COSMO_Area_square_ang	397.77
PM7_COSMO_Volue_cubic_ang	438.03
PM7_Electron_Affinity_ev	1.787
PM7_Ionization_Energy_ev	9.543
PM7_Energy_Gap_ev	7.756
PM7_Global_Hardness_ev	3.878
PM7_Global_Softness_ev	0.25786487880350695
PM7_Chemical_Potential_ev	-5.665
PM7_Electronigativity_ev	5.665
PM7_Back_Donation_Energy_ev	-0.9695
PM7_Electrophilicity_ev	4.1377288550799385
OPENEYE_Name	butyl 2-[2-(4-chlorophenyl)-6-nitro-imidazo[1,2-a]pyridin-3-yl]acetate
SMILES	c1cc(ccc1c2c(n3c(n2)ccc(c3)[N+](=O)[O-])CC(=O)OCCCC)Cl
Canonical_SMILES	CCCCOC(=O)Cc1c(nc2n1cc(cc2)[N](=O)O)c1ccc(cc1)Cl
InChI	1/C19H18ClN3O4/c1-2-3-10-27-18(24)11-16-19(13-4-6-14(20)7-5-13)21-17-9-8-15(23(25)26)12-22(16)17/h4-9,12H,2-3,10-11H2,1H3
InChI_3D	1S/C19H19ClN3O4/c1-2-3-10-27-18(24)11-16-19(13-4-6-14(20)7-5-13)21-17-9-8-15(23(25)26)12-22(16)17/h4-9,12H,2-3,10-11H2,1H3,(H,25,26)
AuxInfo	1/0/N:15,17,18,1,2,3,4,11,10,19,16,12,5,6,13,8,9,14,7,27,20,21,22,24,23,25,26/E:(4,5)(6,7)(25,26)/CRV:23.5/rA:45nCCCCCCCCCCCCCCCCCCCNNN+O-OOOClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;s9;d10;;s11d12;;;s8s14;s15;s17;s18;s7d9;s8s9s12;s13;s22;d14;d22;s14s19;s6;s1;s2;s3;s4;s10;s11;s12;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:4.7832,1.3698,0;4.7833,-.3652,0;5.7884,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;6.2962,.5024,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;3.3119,3.2189,0;5.5263,7.231,0;3.0029,2.2678,0;5.2172,6.2799,0;4.9082,5.3289,0;4.5991,4.3778,0;2.6938,-.3126,0;1.736,1.0058,0;-.8675,1.5033,0;-1.732,1.0008,0;2.6428,3.9621,0;-.8704,2.5033,0;4.2901,3.4268,0;7.2962,.5024,0;4.5326,1.8024,0;4.5327,-.7979,0;6.0371,1.8036,0;6.0373,-.7989,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;6.0018,7.0764,0;5.0507,7.3855,0;5.6808,7.7065,0;3.4784,2.1133,0;2.5273,2.4224,0;4.7417,6.4344,0;5.6927,6.1254,0;4.4326,5.4834,0;5.3837,5.1743,0;4.1236,4.5323,0;5.0746,4.2233,0;
Duplicates	CHEMBL107905_t0;CHEMBL107905_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107905_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107905_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107905_t0.sdf