CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108763_t0 (9386)

Formula C₁₉H₁₁ClN₄O₇

MW 442.77

InChIKey FRTXXIUMDPQLFC-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.26

logP 6.3007

PSA 178.08

MR 112.827

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.90953

PM7_Total_Energy_ev -5551.58149

PM7_Electronic_Energy_ev -41968.56835

PM7_Dipole_Debye 2.32836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.109

PM7_LUMO_Energy_ev -2.41

PM7_COSMO_Area_square_ang 395.68

PM7_COSMO_Volue_cubic_ang 459

PM7_Electron_Affinity_ev 2.41

PM7_Ionization_Energy_ev 10.109

PM7_Energy_Gap_ev 7.699

PM7_Global_Hardness_ev 3.8495

PM7_Global_Softness_ev 0.25977399662293804

PM7_Chemical_Potential_ev -6.2595

PM7_Electronigativity_ev 6.2595

PM7_Back_Donation_Energy_ev -0.962375

PM7_Electrophilicity_ev 5.089146674892843

OPENEYE_Name 2-chloro-4-nitro-~{N}-[5-nitro-2-(4-nitrophenyl)phenyl]benzamide

SMILES c1cc(ccc1c2ccc(cc2NC(=O)c3ccc(cc3Cl)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES O=C(c1ccc(cc1Cl)[N](=O)O)Nc1cc(ccc1c1ccc(cc1)[N](=O)O)[N](=O)O

InChI 1/C19H11ClN4O7/c20-17-9-13(23(28)29)6-8-16(17)19(25)21-18-10-14(24(30)31)5-7-15(18)11-1-3-12(4-2-11)22(26)27/h1-10H,(H,21,25)/f/h21H

InChI_3D 1S/C19H14ClN4O7/c20-17-9-13(23(28)29)6-8-16(17)19(25)21-18-10-14(24(30)31)5-7-15(18)11-1-3-12(4-2-11)22(26)27/h1-10H,(H,21,25)(H,26,27)(H,28,29)(H,30,31)

AuxInfo 1/1/N:1,2,5,6,7,8,3,4,10,9,11,15,17,16,12,13,18,14,19,31,20,21,23,22,27,24,28,26,30,25,29/E:(1,2)(3,4)(26,27)(28,29)(30,31)/F:m/E:m/CRV:22.5,23.5,24.5/rA:42nCCCCCCCCCCCCCCCCCCCNN+N+N+O-O-O-OOOOClHHHHHHHHHHH/rB:;;;d1;s2;d3;d4;;;s1d2;s3s11;s4;s9d12;s5d6;s7d9;s8d10;s10d13;s13;s14s19;s15;s16;s17;s21;s22;s23;d19;d21;d22;d23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-2.2475,0;-3.4604,-.7385,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-3.2527,0;-4.3257,-.2372,0;-.8675,-3.2527,0;-5.1998,-1.7361,0;;0,-1.75,0;-3.4648,-1.7437,0;-.8675,-2.2475,0;0,2.0104,0;0,-3.7604,0;-5.1954,-.7309,0;-4.3346,-2.2476,0;-2.5995,-2.245,0;-1.7328,-1.7462,0;0,3.0104,0;0,-4.7604,0;-6.0585,-.2258,0;-.866,3.5104,0;.866,-5.2604,0;-6.9274,-.7208,0;-2.601,-3.245,0;.866,3.5104,0;-.866,-5.2604,0;-6.0526,.7741,0;-4.339,-3.2476,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.9969,0;-3.0267,-.4898,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-3.5014,0;-4.3235,.2628,0;-1.3012,-3.5014,0;-5.6347,-1.9829,0;-1.7321,-1.2462,0;

Duplicates CHEMBL108763_t0;CHEMBL108763_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108763_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108763_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108763_t0.sdf

Formula	C₁₉H₁₁ClN₄O₇
MW	442.77
InChIKey	FRTXXIUMDPQLFC-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.26
logP	6.3007
PSA	178.08
MR	112.827
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.90953
PM7_Total_Energy_ev	-5551.58149
PM7_Electronic_Energy_ev	-41968.56835
PM7_Dipole_Debye	2.32836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.109
PM7_LUMO_Energy_ev	-2.41
PM7_COSMO_Area_square_ang	395.68
PM7_COSMO_Volue_cubic_ang	459
PM7_Electron_Affinity_ev	2.41
PM7_Ionization_Energy_ev	10.109
PM7_Energy_Gap_ev	7.699
PM7_Global_Hardness_ev	3.8495
PM7_Global_Softness_ev	0.25977399662293804
PM7_Chemical_Potential_ev	-6.2595
PM7_Electronigativity_ev	6.2595
PM7_Back_Donation_Energy_ev	-0.962375
PM7_Electrophilicity_ev	5.089146674892843
OPENEYE_Name	2-chloro-4-nitro-~{N}-[5-nitro-2-(4-nitrophenyl)phenyl]benzamide
SMILES	c1cc(ccc1c2ccc(cc2NC(=O)c3ccc(cc3Cl)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	O=C(c1ccc(cc1Cl)[N](=O)O)Nc1cc(ccc1c1ccc(cc1)[N](=O)O)[N](=O)O
InChI	1/C19H11ClN4O7/c20-17-9-13(23(28)29)6-8-16(17)19(25)21-18-10-14(24(30)31)5-7-15(18)11-1-3-12(4-2-11)22(26)27/h1-10H,(H,21,25)/f/h21H
InChI_3D	1S/C19H14ClN4O7/c20-17-9-13(23(28)29)6-8-16(17)19(25)21-18-10-14(24(30)31)5-7-15(18)11-1-3-12(4-2-11)22(26)27/h1-10H,(H,21,25)(H,26,27)(H,28,29)(H,30,31)
AuxInfo	1/1/N:1,2,5,6,7,8,3,4,10,9,11,15,17,16,12,13,18,14,19,31,20,21,23,22,27,24,28,26,30,25,29/E:(1,2)(3,4)(26,27)(28,29)(30,31)/F:m/E:m/CRV:22.5,23.5,24.5/rA:42nCCCCCCCCCCCCCCCCCCCNN+N+N+O-O-O-OOOOClHHHHHHHHHHH/rB:;;;d1;s2;d3;d4;;;s1d2;s3s11;s4;s9d12;s5d6;s7d9;s8d10;s10d13;s13;s14s19;s15;s16;s17;s21;s22;s23;d19;d21;d22;d23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-2.2475,0;-3.4604,-.7385,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-3.2527,0;-4.3257,-.2372,0;-.8675,-3.2527,0;-5.1998,-1.7361,0;;0,-1.75,0;-3.4648,-1.7437,0;-.8675,-2.2475,0;0,2.0104,0;0,-3.7604,0;-5.1954,-.7309,0;-4.3346,-2.2476,0;-2.5995,-2.245,0;-1.7328,-1.7462,0;0,3.0104,0;0,-4.7604,0;-6.0585,-.2258,0;-.866,3.5104,0;.866,-5.2604,0;-6.9274,-.7208,0;-2.601,-3.245,0;.866,3.5104,0;-.866,-5.2604,0;-6.0526,.7741,0;-4.339,-3.2476,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.9969,0;-3.0267,-.4898,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-3.5014,0;-4.3235,.2628,0;-1.3012,-3.5014,0;-5.6347,-1.9829,0;-1.7321,-1.2462,0;
Duplicates	CHEMBL108763_t0;CHEMBL108763_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108763_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108763_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108763_t0.sdf