CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184338_s0 (99073)

Formula C₁₈H₁₇NO₄

MW 311.34

InChIKey NQAAECIQIUIARG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 1.557

PSA 77.84

MR 88.2118

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.37011

PM7_Total_Energy_ev -3807.76834

PM7_Electronic_Energy_ev -28579.06002

PM7_Dipole_Debye 1.82913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.296

PM7_LUMO_Energy_ev -0.324

PM7_COSMO_Area_square_ang 308.42

PM7_COSMO_Volue_cubic_ang 367.13

PM7_Electron_Affinity_ev 0.324

PM7_Ionization_Energy_ev 9.296

PM7_Energy_Gap_ev 8.972

PM7_Global_Hardness_ev 4.486

PM7_Global_Softness_ev 0.22291573785109228

PM7_Chemical_Potential_ev -4.81

PM7_Electronigativity_ev 4.81

PM7_Back_Donation_Energy_ev -1.1215

PM7_Electrophilicity_ev 2.5787004012483283

OPENEYE_Name (3~{S},4~{S},5~{S})-3-hydroxy-4-(4-hydroxyphenyl)-1-methyl-5-phenyl-piperidine-2,6-dione

SMILES c1ccc(cc1)C2C(=O)N(C(=O)C(C2c3ccc(cc3)O)O)C

Canonical_SMILES Oc1ccc(cc1)[C@H]1[C@H](O)C(=O)N(C(=O)[C@@H]1c1ccccc1)C

InChI 1/C18H17NO4/c1-19-17(22)15(11-5-3-2-4-6-11)14(16(21)18(19)23)12-7-9-13(20)10-8-12/h2-10,14-16,20-21H,1H3

InChI_3D 1S/C18H17NO4/c1-19-17(22)15(11-5-3-2-4-6-11)14(16(21)18(19)23)12-7-9-13(20)10-8-12/h2-10,14-16,20-21H,1H3/t14-,15-,16+/m1/s1

AuxInfo 1/0/N:18,1,2,3,4,5,6,7,8,9,10,11,12,16,15,17,13,14,19,22,23,20,21/E:(3,4)(5,6)(7,8)(9,10)/rA:40cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s10s13;s11s15;s14s16;;s13s14s18;d13;d14;s12;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s17;s18;s18;s18;s22;s23;/rC:-4.5714,1.1469,0;-3.9316,1.9155,0;-4.2312,.2065,0;-2.9415,1.7419,0;-3.2411,.0329,0;2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;-2.5912,.7997,0;1.1236,-1.3417,0;2.4144,-2.883,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;0,3.0104,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;3.0564,-3.6496,0;2.5912,.7997,0;-5.0639,1.2333,0;-4.1037,2.3849,0;-4.5528,-.1763,0;-2.6216,2.1261,0;-3.071,-.4373,0;2.2789,-.6962,0;.2853,-2.3657,0;3.2457,-1.849,0;1.2505,-3.5199,0;-1.0376,.0273,0;-.321,-.3833,0;1.0376,.0273,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;3.5489,-3.5633,0;2.7627,1.2694,0;

Duplicates ChEBI184338_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184338_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184338_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184338_s0.sdf

Formula	C₁₈H₁₇NO₄
MW	311.34
InChIKey	NQAAECIQIUIARG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	1.557
PSA	77.84
MR	88.2118
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.37011
PM7_Total_Energy_ev	-3807.76834
PM7_Electronic_Energy_ev	-28579.06002
PM7_Dipole_Debye	1.82913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.296
PM7_LUMO_Energy_ev	-0.324
PM7_COSMO_Area_square_ang	308.42
PM7_COSMO_Volue_cubic_ang	367.13
PM7_Electron_Affinity_ev	0.324
PM7_Ionization_Energy_ev	9.296
PM7_Energy_Gap_ev	8.972
PM7_Global_Hardness_ev	4.486
PM7_Global_Softness_ev	0.22291573785109228
PM7_Chemical_Potential_ev	-4.81
PM7_Electronigativity_ev	4.81
PM7_Back_Donation_Energy_ev	-1.1215
PM7_Electrophilicity_ev	2.5787004012483283
OPENEYE_Name	(3~{S},4~{S},5~{S})-3-hydroxy-4-(4-hydroxyphenyl)-1-methyl-5-phenyl-piperidine-2,6-dione
SMILES	c1ccc(cc1)C2C(=O)N(C(=O)C(C2c3ccc(cc3)O)O)C
Canonical_SMILES	Oc1ccc(cc1)[C@H]1[C@H](O)C(=O)N(C(=O)[C@@H]1c1ccccc1)C
InChI	1/C18H17NO4/c1-19-17(22)15(11-5-3-2-4-6-11)14(16(21)18(19)23)12-7-9-13(20)10-8-12/h2-10,14-16,20-21H,1H3
InChI_3D	1S/C18H17NO4/c1-19-17(22)15(11-5-3-2-4-6-11)14(16(21)18(19)23)12-7-9-13(20)10-8-12/h2-10,14-16,20-21H,1H3/t14-,15-,16+/m1/s1
AuxInfo	1/0/N:18,1,2,3,4,5,6,7,8,9,10,11,12,16,15,17,13,14,19,22,23,20,21/E:(3,4)(5,6)(7,8)(9,10)/rA:40cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s10s13;s11s15;s14s16;;s13s14s18;d13;d14;s12;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s17;s18;s18;s18;s22;s23;/rC:-4.5714,1.1469,0;-3.9316,1.9155,0;-4.2312,.2065,0;-2.9415,1.7419,0;-3.2411,.0329,0;2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;-2.5912,.7997,0;1.1236,-1.3417,0;2.4144,-2.883,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;0,3.0104,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;3.0564,-3.6496,0;2.5912,.7997,0;-5.0639,1.2333,0;-4.1037,2.3849,0;-4.5528,-.1763,0;-2.6216,2.1261,0;-3.071,-.4373,0;2.2789,-.6962,0;.2853,-2.3657,0;3.2457,-1.849,0;1.2505,-3.5199,0;-1.0376,.0273,0;-.321,-.3833,0;1.0376,.0273,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;3.5489,-3.5633,0;2.7627,1.2694,0;
Duplicates	ChEBI184338_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184338_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184338_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184338_s0.sdf