CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2962 (939)

Formula C₁₈H₁₉NO₄

MW 313.35

InChIKey ZOTBXTZVPHCKPN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 3.0975

PSA 57.12

MR 87.829

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.70156

PM7_Total_Energy_ev -3832.35731

PM7_Electronic_Energy_ev -29220.59512

PM7_Dipole_Debye 2.50476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev -0.294

PM7_COSMO_Area_square_ang 330.06

PM7_COSMO_Volue_cubic_ang 391.43

PM7_Electron_Affinity_ev 0.294

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 8.492

PM7_Global_Hardness_ev 4.246

PM7_Global_Softness_ev 0.23551577955723033

PM7_Chemical_Potential_ev -4.54

PM7_Electronigativity_ev 4.54

PM7_Back_Donation_Energy_ev -1.0615

PM7_Electrophilicity_ev 2.4271785209609043

OPENEYE_Name methyl (2~{E})-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate

SMILES c1ccc(c(c1)C(=NOC)C(=O)OC)COc2ccccc2C

Canonical_SMILES CO/N=C(c1ccccc1COc1ccccc1C)/C(=O)OC

InChI 1/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3

InChI_3D 1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+

AuxInfo 1/0/N:15,16,17,3,2,1,4,7,6,5,8,18,11,10,9,12,13,14,19,20,22,23,21/rA:42nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;s13;s11;;;s10;w13;d14;s12s18;s14s16;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:;-.8675,.4975,0;-2.6071,5.5156,0;-2.61,4.5156,0;.8675,.4975,0;-.8675,1.5027,0;-1.7425,6.0181,0;-1.7395,4.013,0;.8675,1.5027,0;0,2.0104,0;-.872,5.5155,0;-.866,4.5104,0;1.735,2.0001,0;2.5995,1.4976,0;-.0074,6.0181,0;4.3316,1.4925,0;2.6084,4.4976,0;0,3.0104,0;1.7379,3.0001,0;2.5966,.4976,0;0,4.0104,0;3.467,1.995,0;2.6054,3.4976,0;0,-.5,0;-1.3001,.2469,0;-3.0401,5.7656,0;-3.0434,4.2662,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.7432,6.5181,0;-1.7409,3.513,0;.2439,5.5858,0;-.2587,6.4504,0;.4249,6.2694,0;4.0803,1.0602,0;4.5829,1.9248,0;4.7639,1.2412,0;3.1084,4.4961,0;2.6099,4.9976,0;2.1084,4.4991,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates ChEBI2962

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2962.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2962.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2962.sdf

Formula	C₁₈H₁₉NO₄
MW	313.35
InChIKey	ZOTBXTZVPHCKPN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	3.0975
PSA	57.12
MR	87.829
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.70156
PM7_Total_Energy_ev	-3832.35731
PM7_Electronic_Energy_ev	-29220.59512
PM7_Dipole_Debye	2.50476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	-0.294
PM7_COSMO_Area_square_ang	330.06
PM7_COSMO_Volue_cubic_ang	391.43
PM7_Electron_Affinity_ev	0.294
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	8.492
PM7_Global_Hardness_ev	4.246
PM7_Global_Softness_ev	0.23551577955723033
PM7_Chemical_Potential_ev	-4.54
PM7_Electronigativity_ev	4.54
PM7_Back_Donation_Energy_ev	-1.0615
PM7_Electrophilicity_ev	2.4271785209609043
OPENEYE_Name	methyl (2~{E})-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate
SMILES	c1ccc(c(c1)C(=NOC)C(=O)OC)COc2ccccc2C
Canonical_SMILES	CO/N=C(c1ccccc1COc1ccccc1C)/C(=O)OC
InChI	1/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3
InChI_3D	1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+
AuxInfo	1/0/N:15,16,17,3,2,1,4,7,6,5,8,18,11,10,9,12,13,14,19,20,22,23,21/rA:42nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;s13;s11;;;s10;w13;d14;s12s18;s14s16;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:;-.8675,.4975,0;-2.6071,5.5156,0;-2.61,4.5156,0;.8675,.4975,0;-.8675,1.5027,0;-1.7425,6.0181,0;-1.7395,4.013,0;.8675,1.5027,0;0,2.0104,0;-.872,5.5155,0;-.866,4.5104,0;1.735,2.0001,0;2.5995,1.4976,0;-.0074,6.0181,0;4.3316,1.4925,0;2.6084,4.4976,0;0,3.0104,0;1.7379,3.0001,0;2.5966,.4976,0;0,4.0104,0;3.467,1.995,0;2.6054,3.4976,0;0,-.5,0;-1.3001,.2469,0;-3.0401,5.7656,0;-3.0434,4.2662,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.7432,6.5181,0;-1.7409,3.513,0;.2439,5.5858,0;-.2587,6.4504,0;.4249,6.2694,0;4.0803,1.0602,0;4.5829,1.9248,0;4.7639,1.2412,0;3.1084,4.4961,0;2.6099,4.9976,0;2.1084,4.4991,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	ChEBI2962
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2962.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2962.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2962.sdf