CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192628 (106188)

Formula C₁₈H₁₉NO₄

MW 313.35

InChIKey RPICKAKAPQESKE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 3.3723

PSA 59

MR 89.9328

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.59799

PM7_Total_Energy_ev -3834.24534

PM7_Electronic_Energy_ev -27164.60906

PM7_Dipole_Debye 3.11666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.105

PM7_LUMO_Energy_ev -0.221

PM7_COSMO_Area_square_ang 338.53

PM7_COSMO_Volue_cubic_ang 372.5

PM7_Electron_Affinity_ev 0.221

PM7_Ionization_Energy_ev 9.105

PM7_Energy_Gap_ev 8.884

PM7_Global_Hardness_ev 4.442

PM7_Global_Softness_ev 0.22512381809995496

PM7_Chemical_Potential_ev -4.663

PM7_Electronigativity_ev 4.663

PM7_Back_Donation_Energy_ev -1.1105

PM7_Electrophilicity_ev 2.44749763619991

OPENEYE_Name (4-phenoxyphenyl) 4-hydroxypiperidine-1-carboxylate

SMILES c1ccc(cc1)Oc2ccc(cc2)OC(=O)N3CCC(CC3)O

Canonical_SMILES OC1CCN(CC1)C(=O)Oc1ccc(cc1)Oc1ccccc1

InChI 1/C18H19NO4/c20-14-10-12-19(13-11-14)18(21)23-17-8-6-16(7-9-17)22-15-4-2-1-3-5-15/h1-9,14,20H,10-13H2

InChI_3D 1S/C18H19NO4/c20-14-10-12-19(13-11-14)18(21)23-17-8-6-16(7-9-17)22-15-4-2-1-3-5-15/h1-9,14,20H,10-13H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,14,15,16,17,18,10,11,12,13,19,21,20,22,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:42nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s14s15;s13s16s17;d13;s18;s10s11;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;/rC:2.3906,9.401,0;2.3935,8.401,0;1.526,9.9035,0;1.5229,7.8984,0;.6554,9.4009,0;.0015,6.0233,0;-1.7335,6.0233,0;.0015,5.0181,0;-1.7335,5.0181,0;.6495,8.3958,0;-.866,6.5208,0;-.866,4.5104,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,3.5104,0;1.1236,-1.3417,0;-.866,7.5208,0;-.866,3.5104,0;2.8236,9.651,0;2.8269,8.1516,0;1.5267,10.4035,0;1.5244,7.3984,0;.2232,9.6522,0;.4341,6.2739,0;-2.1662,6.2739,0;.4352,4.7694,0;-2.1673,4.7694,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.9521,-1.8113,0;

Duplicates ChEBI192628

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192628.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192628.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192628.sdf

Formula	C₁₈H₁₉NO₄
MW	313.35
InChIKey	RPICKAKAPQESKE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	3.3723
PSA	59
MR	89.9328
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.59799
PM7_Total_Energy_ev	-3834.24534
PM7_Electronic_Energy_ev	-27164.60906
PM7_Dipole_Debye	3.11666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.105
PM7_LUMO_Energy_ev	-0.221
PM7_COSMO_Area_square_ang	338.53
PM7_COSMO_Volue_cubic_ang	372.5
PM7_Electron_Affinity_ev	0.221
PM7_Ionization_Energy_ev	9.105
PM7_Energy_Gap_ev	8.884
PM7_Global_Hardness_ev	4.442
PM7_Global_Softness_ev	0.22512381809995496
PM7_Chemical_Potential_ev	-4.663
PM7_Electronigativity_ev	4.663
PM7_Back_Donation_Energy_ev	-1.1105
PM7_Electrophilicity_ev	2.44749763619991
OPENEYE_Name	(4-phenoxyphenyl) 4-hydroxypiperidine-1-carboxylate
SMILES	c1ccc(cc1)Oc2ccc(cc2)OC(=O)N3CCC(CC3)O
Canonical_SMILES	OC1CCN(CC1)C(=O)Oc1ccc(cc1)Oc1ccccc1
InChI	1/C18H19NO4/c20-14-10-12-19(13-11-14)18(21)23-17-8-6-16(7-9-17)22-15-4-2-1-3-5-15/h1-9,14,20H,10-13H2
InChI_3D	1S/C18H19NO4/c20-14-10-12-19(13-11-14)18(21)23-17-8-6-16(7-9-17)22-15-4-2-1-3-5-15/h1-9,14,20H,10-13H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,14,15,16,17,18,10,11,12,13,19,21,20,22,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:42nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s14s15;s13s16s17;d13;s18;s10s11;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;/rC:2.3906,9.401,0;2.3935,8.401,0;1.526,9.9035,0;1.5229,7.8984,0;.6554,9.4009,0;.0015,6.0233,0;-1.7335,6.0233,0;.0015,5.0181,0;-1.7335,5.0181,0;.6495,8.3958,0;-.866,6.5208,0;-.866,4.5104,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,3.5104,0;1.1236,-1.3417,0;-.866,7.5208,0;-.866,3.5104,0;2.8236,9.651,0;2.8269,8.1516,0;1.5267,10.4035,0;1.5244,7.3984,0;.2232,9.6522,0;.4341,6.2739,0;-2.1662,6.2739,0;.4352,4.7694,0;-2.1673,4.7694,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.9521,-1.8113,0;
Duplicates	ChEBI192628
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192628.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192628.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192628.sdf