CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3125 (1032)

Formula C₂₂H₁₉NO₄

MW 361.4

InChIKey KHOITXIGCFIULA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.1124

PSA 65.49

MR 101.175

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.85027

PM7_Total_Energy_ev -4325.42411

PM7_Electronic_Energy_ev -32962.60914

PM7_Dipole_Debye 2.76347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.217

PM7_LUMO_Energy_ev -0.258

PM7_COSMO_Area_square_ang 391.72

PM7_COSMO_Volue_cubic_ang 434.83

PM7_Electron_Affinity_ev 0.258

PM7_Ionization_Energy_ev 9.217

PM7_Energy_Gap_ev 8.959

PM7_Global_Hardness_ev 4.4795

PM7_Global_Softness_ev 0.22323920080366114

PM7_Chemical_Potential_ev -4.7375

PM7_Electronigativity_ev 4.7375

PM7_Back_Donation_Energy_ev -1.119875

PM7_Electrophilicity_ev 2.5051798470811475

OPENEYE_Name [4-[(4-acetoxyphenyl)-(2-pyridyl)methyl]phenyl] acetate

SMILES c1ccnc(c1)C(c2ccc(cc2)OC(=O)C)c3ccc(cc3)OC(=O)C

Canonical_SMILES CC(=O)Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)OC(=O)C

InChI 1/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3

InChI_3D 1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3

AuxInfo 1/0/N:20,21,1,2,11,3,4,5,6,7,8,9,10,12,18,19,13,14,15,16,17,22,23,24,25,26,27/E:(1,2)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(19,20)(24,25)(26,27)/rA:46nCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;s2;s3d4;s5d6;s7d8;s9d10;d11;;;s18;s19;s13s14s17;d12s17;d18;d19;s15s18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;/rC:;-.8675,.4975,0;2.7511,-.008,0;4.2562,.8551,0;2.3933,4.1038,0;.8881,3.2408,0;3.2511,-.88,0;4.7562,-.0169,0;1.8932,4.9758,0;.3881,4.1128,0;.8675,.4975,0;-.8675,1.5027,0;3.2561,.8551,0;1.8882,3.2407,0;4.2562,-.8889,0;.8881,4.9847,0;.8675,1.5027,0;4.2511,-2.621,0;-.9824,6.5058,0;4.7485,-3.4884,0;-1.485,5.6413,0;2.3856,2.3732,0;0,2.0104,0;3.2511,-2.618,0;-1.4798,7.3733,0;4.7536,-1.7564,0;.0176,6.5029,0;0,-.5,0;-1.3001,.2469,0;2.2511,-.0058,0;4.5068,1.2877,0;2.8932,4.1016,0;.6375,2.8081,0;2.9985,-1.3115,0;5.2562,-.0169,0;2.1458,5.4074,0;-.1119,4.1128,0;1.3001,.2469,0;-1.3012,1.7514,0;4.3148,-3.7372,0;5.1823,-3.2397,0;4.9973,-3.9222,0;-1.9172,5.8925,0;-1.0527,5.39,0;-1.7362,5.209,0;2.8194,2.6219,0;

Duplicates ChEBI3125

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3125.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3125.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3125.sdf

Formula	C₂₂H₁₉NO₄
MW	361.4
InChIKey	KHOITXIGCFIULA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.1124
PSA	65.49
MR	101.175
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.85027
PM7_Total_Energy_ev	-4325.42411
PM7_Electronic_Energy_ev	-32962.60914
PM7_Dipole_Debye	2.76347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.217
PM7_LUMO_Energy_ev	-0.258
PM7_COSMO_Area_square_ang	391.72
PM7_COSMO_Volue_cubic_ang	434.83
PM7_Electron_Affinity_ev	0.258
PM7_Ionization_Energy_ev	9.217
PM7_Energy_Gap_ev	8.959
PM7_Global_Hardness_ev	4.4795
PM7_Global_Softness_ev	0.22323920080366114
PM7_Chemical_Potential_ev	-4.7375
PM7_Electronigativity_ev	4.7375
PM7_Back_Donation_Energy_ev	-1.119875
PM7_Electrophilicity_ev	2.5051798470811475
OPENEYE_Name	[4-[(4-acetoxyphenyl)-(2-pyridyl)methyl]phenyl] acetate
SMILES	c1ccnc(c1)C(c2ccc(cc2)OC(=O)C)c3ccc(cc3)OC(=O)C
Canonical_SMILES	CC(=O)Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)OC(=O)C
InChI	1/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3
InChI_3D	1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3
AuxInfo	1/0/N:20,21,1,2,11,3,4,5,6,7,8,9,10,12,18,19,13,14,15,16,17,22,23,24,25,26,27/E:(1,2)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(19,20)(24,25)(26,27)/rA:46nCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;s2;s3d4;s5d6;s7d8;s9d10;d11;;;s18;s19;s13s14s17;d12s17;d18;d19;s15s18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;/rC:;-.8675,.4975,0;2.7511,-.008,0;4.2562,.8551,0;2.3933,4.1038,0;.8881,3.2408,0;3.2511,-.88,0;4.7562,-.0169,0;1.8932,4.9758,0;.3881,4.1128,0;.8675,.4975,0;-.8675,1.5027,0;3.2561,.8551,0;1.8882,3.2407,0;4.2562,-.8889,0;.8881,4.9847,0;.8675,1.5027,0;4.2511,-2.621,0;-.9824,6.5058,0;4.7485,-3.4884,0;-1.485,5.6413,0;2.3856,2.3732,0;0,2.0104,0;3.2511,-2.618,0;-1.4798,7.3733,0;4.7536,-1.7564,0;.0176,6.5029,0;0,-.5,0;-1.3001,.2469,0;2.2511,-.0058,0;4.5068,1.2877,0;2.8932,4.1016,0;.6375,2.8081,0;2.9985,-1.3115,0;5.2562,-.0169,0;2.1458,5.4074,0;-.1119,4.1128,0;1.3001,.2469,0;-1.3012,1.7514,0;4.3148,-3.7372,0;5.1823,-3.2397,0;4.9973,-3.9222,0;-1.9172,5.8925,0;-1.0527,5.39,0;-1.7362,5.209,0;2.8194,2.6219,0;
Duplicates	ChEBI3125
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3125.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3125.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3125.sdf