CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38813 (12490)

Formula C₁₈H₁₈ClNO₅

MW 363.8

InChIKey BZMIHNKNQJJVRO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.72

logP 3.9123

PSA 66.35

MR 94.5865

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.88992

PM7_Total_Energy_ev -4380.46084

PM7_Electronic_Energy_ev -33894.39292

PM7_Dipole_Debye 1.56373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.383

PM7_LUMO_Energy_ev -0.68

PM7_COSMO_Area_square_ang 365.17

PM7_COSMO_Volue_cubic_ang 420.79

PM7_Electron_Affinity_ev 0.68

PM7_Ionization_Energy_ev 9.383

PM7_Energy_Gap_ev 8.703

PM7_Global_Hardness_ev 4.3515

PM7_Global_Softness_ev 0.2298058140870964

PM7_Chemical_Potential_ev -5.0315

PM7_Electronigativity_ev 5.0315

PM7_Back_Donation_Energy_ev -1.087875

PM7_Electrophilicity_ev 2.908881104216937

OPENEYE_Name [(~{E})-~{C}-(3-chloro-2,6-dimethoxy-phenyl)-~{N}-ethoxy-carbonimidoyl] benzoate

SMILES c1ccc(cc1)C(=O)OC(=NOCC)c2c(ccc(c2OC)Cl)OC

Canonical_SMILES CCO/N=C(c1c(OC)ccc(c1OC)Cl)/OC(=O)c1ccccc1

InChI 1/C18H18ClNO5/c1-4-24-20-17(25-18(21)12-8-6-5-7-9-12)15-14(22-2)11-10-13(19)16(15)23-3/h5-11H,4H2,1-3H3

InChI_3D 1S/C18H18ClNO5/c1-4-24-20-17(25-18(21)12-8-6-5-7-9-12)15-14(22-2)11-10-13(19)16(15)23-3/h5-11H,4H2,1-3H3/b20-17+

AuxInfo 1/0/N:15,16,17,18,1,2,3,4,5,7,6,8,12,10,9,11,13,14,25,19,20,21,22,24,23/E:(6,7)(8,9)/rA:43nCCCCCCCCCCCCCCCCCCNOOOOOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;s6d9;s9;s7d11;s9;s8;;;;s15;w13;d14;s10s16;s11s17;s13s14;s18s19;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5974,6.5142,0;3.4686,6.0129,0;0,2.0104,0;1.7321,5.0104,0;1.7335,6.0104,0;2.6033,4.5091,0;3.476,5.0078,0;.866,4.5104,0;0,3.0104,0;-2.5981,5.5104,0;-.6486,6.382,0;3.4671,3.0078,0;-1.7321,5.0104,0;0,5.0104,0;-.866,3.5104,0;.2167,6.8832,0;2.6018,3.5091,0;.866,3.5104,0;-.866,4.5104,0;4.3428,4.509,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5959,7.0142,0;3.9005,6.2648,0;-2.8481,5.0774,0;-2.3481,5.9434,0;-3.0311,5.7604,0;-.398,5.9493,0;-.8992,6.8146,0;-1.0813,6.1313,0;3.7177,3.4404,0;3.2164,2.5751,0;3.8997,2.7571,0;-1.4821,5.4434,0;-1.9821,4.5774,0;

Duplicates ChEBI38813

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38813.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38813.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38813.sdf

Formula	C₁₈H₁₈ClNO₅
MW	363.8
InChIKey	BZMIHNKNQJJVRO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.72
logP	3.9123
PSA	66.35
MR	94.5865
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.88992
PM7_Total_Energy_ev	-4380.46084
PM7_Electronic_Energy_ev	-33894.39292
PM7_Dipole_Debye	1.56373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.383
PM7_LUMO_Energy_ev	-0.68
PM7_COSMO_Area_square_ang	365.17
PM7_COSMO_Volue_cubic_ang	420.79
PM7_Electron_Affinity_ev	0.68
PM7_Ionization_Energy_ev	9.383
PM7_Energy_Gap_ev	8.703
PM7_Global_Hardness_ev	4.3515
PM7_Global_Softness_ev	0.2298058140870964
PM7_Chemical_Potential_ev	-5.0315
PM7_Electronigativity_ev	5.0315
PM7_Back_Donation_Energy_ev	-1.087875
PM7_Electrophilicity_ev	2.908881104216937
OPENEYE_Name	[(~{E})-~{C}-(3-chloro-2,6-dimethoxy-phenyl)-~{N}-ethoxy-carbonimidoyl] benzoate
SMILES	c1ccc(cc1)C(=O)OC(=NOCC)c2c(ccc(c2OC)Cl)OC
Canonical_SMILES	CCO/N=C(c1c(OC)ccc(c1OC)Cl)/OC(=O)c1ccccc1
InChI	1/C18H18ClNO5/c1-4-24-20-17(25-18(21)12-8-6-5-7-9-12)15-14(22-2)11-10-13(19)16(15)23-3/h5-11H,4H2,1-3H3
InChI_3D	1S/C18H18ClNO5/c1-4-24-20-17(25-18(21)12-8-6-5-7-9-12)15-14(22-2)11-10-13(19)16(15)23-3/h5-11H,4H2,1-3H3/b20-17+
AuxInfo	1/0/N:15,16,17,18,1,2,3,4,5,7,6,8,12,10,9,11,13,14,25,19,20,21,22,24,23/E:(6,7)(8,9)/rA:43nCCCCCCCCCCCCCCCCCCNOOOOOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;s6d9;s9;s7d11;s9;s8;;;;s15;w13;d14;s10s16;s11s17;s13s14;s18s19;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5974,6.5142,0;3.4686,6.0129,0;0,2.0104,0;1.7321,5.0104,0;1.7335,6.0104,0;2.6033,4.5091,0;3.476,5.0078,0;.866,4.5104,0;0,3.0104,0;-2.5981,5.5104,0;-.6486,6.382,0;3.4671,3.0078,0;-1.7321,5.0104,0;0,5.0104,0;-.866,3.5104,0;.2167,6.8832,0;2.6018,3.5091,0;.866,3.5104,0;-.866,4.5104,0;4.3428,4.509,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5959,7.0142,0;3.9005,6.2648,0;-2.8481,5.0774,0;-2.3481,5.9434,0;-3.0311,5.7604,0;-.398,5.9493,0;-.8992,6.8146,0;-1.0813,6.1313,0;3.7177,3.4404,0;3.2164,2.5751,0;3.8997,2.7571,0;-1.4821,5.4434,0;-1.9821,4.5774,0;
Duplicates	ChEBI38813
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38813.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38813.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38813.sdf