CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186962_t0 (2528844)

Formula C₂₁H₁₄ClN₃O₄

MW 407.81

InChIKey FTQBNTYNRDNARK-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

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 3.74

logP 6.1047

PSA 104.79

MR 110.877

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.26824

PM7_Total_Energy_ev -4770.87411

PM7_Electronic_Energy_ev -34879.13782

PM7_Dipole_Debye 6.31754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.112

PM7_LUMO_Energy_ev -1.988

PM7_COSMO_Area_square_ang 399.25

PM7_COSMO_Volue_cubic_ang 437.69

PM7_Electron_Affinity_ev 1.988

PM7_Ionization_Energy_ev 9.112

PM7_Energy_Gap_ev 7.124

PM7_Global_Hardness_ev 3.562

PM7_Global_Softness_ev 0.2807411566535654

PM7_Chemical_Potential_ev -5.55

PM7_Electronigativity_ev 5.55

PM7_Back_Donation_Energy_ev -0.8905

PM7_Electrophilicity_ev 4.323764738910724

OPENEYE_Name 2-chloro-~{N}-[2-(m-tolyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide

SMILES c1cc(cc(c1)C)c2nc3cc(ccc3o2)NC(=O)c4cc(ccc4Cl)[N+](=O)[O-]

Canonical_SMILES Cc1cccc(c1)c1nc2c(o1)ccc(c2)NC(=O)c1cc(ccc1Cl)[N](=O)O

InChI 1/C21H14ClN3O4/c1-12-3-2-4-13(9-12)21-24-18-10-14(5-8-19(18)29-21)23-20(26)16-11-15(25(27)28)6-7-17(16)22/h2-11H,1H3,(H,23,26)/f/h23H

InChI_3D 1S/C21H15ClN3O4/c1-12-3-2-4-13(9-12)21-24-18-10-14(5-8-19(18)29-21)23-20(26)16-11-15(25(27)28)6-7-17(16)22/h2-11H,1H3,(H,23,26)(H,27,28)

AuxInfo 1/1/N:21,1,3,2,4,5,7,6,8,10,9,13,11,15,16,12,18,14,17,20,19,29,23,22,24,26,25,27,28/E:(27,28)/F:m/E:m/CRV:25.5/rA:43nCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOClHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;;;;s2d8;s9;d3s8;s10;s4d10;s5d9;s6d14;s7d12;s11;s12;s13;s14d19;s15s20;s16;s24;d20;d24;s17s19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s23;/rC:5.7871,-.3672,0;4.7871,-.3629,0;6.291,.5026,0;0,1.0058,0;-3.4597,-3.0153,0;.868,1.5138,0;-3.4641,-2.0101,0;4.7896,1.3722,0;-1.7247,-3.0077,0;.868,-.4978,0;4.2858,.5024,0;-1.7292,-2.0025,0;5.7947,1.3767,0;1.736,-.0012,0;;-2.59,-3.509,0;1.736,1.0058,0;-2.5989,-1.4986,0;3.2858,.5023,0;-.8639,-1.5013,0;6.296,2.242,0;2.6938,-.3125,0;-.8653,-.5013,0;-2.5856,-4.509,0;-1.7174,-5.0052,0;.0029,-2,0;-3.4495,-5.0128,0;2.6938,1.3169,0;-2.6033,-.4986,0;6.0359,-.801,0;4.5365,-.7956,0;6.791,.5004,0;-.4337,1.2545,0;-3.8913,-3.2678,0;.868,2.0138,0;-3.899,-1.7633,0;4.5389,1.8048,0;-1.291,-3.2564,0;.8677,-.9978,0;6.7286,1.9914,0;5.8633,2.4926,0;6.5466,2.6747,0;-1.2987,-.2519,0;

Duplicates CHEMBL5186962_t0;CHEMBL5186962_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186962_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186962_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186962_t0.sdf

Formula	C₂₁H₁₄ClN₃O₄
MW	407.81
InChIKey	FTQBNTYNRDNARK-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
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	3.74
logP	6.1047
PSA	104.79
MR	110.877
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.26824
PM7_Total_Energy_ev	-4770.87411
PM7_Electronic_Energy_ev	-34879.13782
PM7_Dipole_Debye	6.31754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.112
PM7_LUMO_Energy_ev	-1.988
PM7_COSMO_Area_square_ang	399.25
PM7_COSMO_Volue_cubic_ang	437.69
PM7_Electron_Affinity_ev	1.988
PM7_Ionization_Energy_ev	9.112
PM7_Energy_Gap_ev	7.124
PM7_Global_Hardness_ev	3.562
PM7_Global_Softness_ev	0.2807411566535654
PM7_Chemical_Potential_ev	-5.55
PM7_Electronigativity_ev	5.55
PM7_Back_Donation_Energy_ev	-0.8905
PM7_Electrophilicity_ev	4.323764738910724
OPENEYE_Name	2-chloro-~{N}-[2-(m-tolyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide
SMILES	c1cc(cc(c1)C)c2nc3cc(ccc3o2)NC(=O)c4cc(ccc4Cl)[N+](=O)[O-]
Canonical_SMILES	Cc1cccc(c1)c1nc2c(o1)ccc(c2)NC(=O)c1cc(ccc1Cl)[N](=O)O
InChI	1/C21H14ClN3O4/c1-12-3-2-4-13(9-12)21-24-18-10-14(5-8-19(18)29-21)23-20(26)16-11-15(25(27)28)6-7-17(16)22/h2-11H,1H3,(H,23,26)/f/h23H
InChI_3D	1S/C21H15ClN3O4/c1-12-3-2-4-13(9-12)21-24-18-10-14(5-8-19(18)29-21)23-20(26)16-11-15(25(27)28)6-7-17(16)22/h2-11H,1H3,(H,23,26)(H,27,28)
AuxInfo	1/1/N:21,1,3,2,4,5,7,6,8,10,9,13,11,15,16,12,18,14,17,20,19,29,23,22,24,26,25,27,28/E:(27,28)/F:m/E:m/CRV:25.5/rA:43nCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOClHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;;;;s2d8;s9;d3s8;s10;s4d10;s5d9;s6d14;s7d12;s11;s12;s13;s14d19;s15s20;s16;s24;d20;d24;s17s19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s23;/rC:5.7871,-.3672,0;4.7871,-.3629,0;6.291,.5026,0;0,1.0058,0;-3.4597,-3.0153,0;.868,1.5138,0;-3.4641,-2.0101,0;4.7896,1.3722,0;-1.7247,-3.0077,0;.868,-.4978,0;4.2858,.5024,0;-1.7292,-2.0025,0;5.7947,1.3767,0;1.736,-.0012,0;;-2.59,-3.509,0;1.736,1.0058,0;-2.5989,-1.4986,0;3.2858,.5023,0;-.8639,-1.5013,0;6.296,2.242,0;2.6938,-.3125,0;-.8653,-.5013,0;-2.5856,-4.509,0;-1.7174,-5.0052,0;.0029,-2,0;-3.4495,-5.0128,0;2.6938,1.3169,0;-2.6033,-.4986,0;6.0359,-.801,0;4.5365,-.7956,0;6.791,.5004,0;-.4337,1.2545,0;-3.8913,-3.2678,0;.868,2.0138,0;-3.899,-1.7633,0;4.5389,1.8048,0;-1.291,-3.2564,0;.8677,-.9978,0;6.7286,1.9914,0;5.8633,2.4926,0;6.5466,2.6747,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5186962_t0;CHEMBL5186962_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186962_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186962_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186962_t0.sdf