CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188414_s0 (102745)

Formula C₁₇H₁₅NO₃

MW 281.31

InChIKey BSJUWCMNVVPOGZ-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 1.9001

PSA 66.4

MR 81.2875

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.36645

PM7_Total_Energy_ev -3362.64941

PM7_Electronic_Energy_ev -24215.05951

PM7_Dipole_Debye 2.69827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.822

PM7_LUMO_Energy_ev -0.408

PM7_COSMO_Area_square_ang 282.77

PM7_COSMO_Volue_cubic_ang 334.37

PM7_Electron_Affinity_ev 0.408

PM7_Ionization_Energy_ev 9.822

PM7_Energy_Gap_ev 9.414

PM7_Global_Hardness_ev 4.707

PM7_Global_Softness_ev 0.21244954323348206

PM7_Chemical_Potential_ev -5.115

PM7_Electronigativity_ev 5.115

PM7_Back_Donation_Energy_ev -1.17675

PM7_Electrophilicity_ev 2.779182600382409

OPENEYE_Name (3~{S},4~{S},5~{S})-3-hydroxy-4,5-diphenyl-piperidine-2,6-dione

SMILES c1ccc(cc1)C2C(=O)NC(=O)C(C2c3ccccc3)O

Canonical_SMILES O=C1NC(=O)[C@@H]([C@H]([C@@H]1O)c1ccccc1)c1ccccc1

InChI 1/C17H15NO3/c19-15-13(11-7-3-1-4-8-11)14(16(20)18-17(15)21)12-9-5-2-6-10-12/h1-10,13-15,19H,(H,18,20,21)/f/h18H

InChI_3D 1S/C17H15NO3/c19-15-13(11-7-3-1-4-8-11)14(16(20)18-17(15)21)12-9-5-2-6-10-12/h1-10,13-15,19H,(H,18,20,21)/t13-,14-,15+/m1/s1

AuxInfo 1/1/N:2,1,5,6,3,4,9,10,7,8,12,11,16,15,17,13,14,18,21,19,20/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11s13;s12s15;s14s16;s13s14;d13;d14;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s16;s17;s18;s21;/rC:-4.5714,1.1469,0;2.4144,-2.883,0;-3.9316,1.9155,0;-4.2312,.2065,0;1.4298,-3.0585,0;2.76,-1.9446,0;-2.9415,1.7419,0;-3.2411,.0329,0;.7845,-2.2879,0;2.1146,-1.1739,0;-2.5912,.7997,0;1.1236,-1.3417,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;2.5912,.7997,0;-5.0639,1.2333,0;2.7354,-3.2663,0;-4.1037,2.3849,0;-4.5528,-.1763,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-2.6216,2.1261,0;-3.071,-.4373,0;.2922,-2.3757,0;2.2875,-.7048,0;-1.0376,.0273,0;-.321,-.3833,0;1.0376,.0273,0;0,2.5104,0;2.7627,1.2694,0;

Duplicates ChEBI188414_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188414_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188414_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188414_s0.sdf

Formula	C₁₇H₁₅NO₃
MW	281.31
InChIKey	BSJUWCMNVVPOGZ-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	1.9001
PSA	66.4
MR	81.2875
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.36645
PM7_Total_Energy_ev	-3362.64941
PM7_Electronic_Energy_ev	-24215.05951
PM7_Dipole_Debye	2.69827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.822
PM7_LUMO_Energy_ev	-0.408
PM7_COSMO_Area_square_ang	282.77
PM7_COSMO_Volue_cubic_ang	334.37
PM7_Electron_Affinity_ev	0.408
PM7_Ionization_Energy_ev	9.822
PM7_Energy_Gap_ev	9.414
PM7_Global_Hardness_ev	4.707
PM7_Global_Softness_ev	0.21244954323348206
PM7_Chemical_Potential_ev	-5.115
PM7_Electronigativity_ev	5.115
PM7_Back_Donation_Energy_ev	-1.17675
PM7_Electrophilicity_ev	2.779182600382409
OPENEYE_Name	(3~{S},4~{S},5~{S})-3-hydroxy-4,5-diphenyl-piperidine-2,6-dione
SMILES	c1ccc(cc1)C2C(=O)NC(=O)C(C2c3ccccc3)O
Canonical_SMILES	O=C1NC(=O)[C@@H]([C@H]([C@@H]1O)c1ccccc1)c1ccccc1
InChI	1/C17H15NO3/c19-15-13(11-7-3-1-4-8-11)14(16(20)18-17(15)21)12-9-5-2-6-10-12/h1-10,13-15,19H,(H,18,20,21)/f/h18H
InChI_3D	1S/C17H15NO3/c19-15-13(11-7-3-1-4-8-11)14(16(20)18-17(15)21)12-9-5-2-6-10-12/h1-10,13-15,19H,(H,18,20,21)/t13-,14-,15+/m1/s1
AuxInfo	1/1/N:2,1,5,6,3,4,9,10,7,8,12,11,16,15,17,13,14,18,21,19,20/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11s13;s12s15;s14s16;s13s14;d13;d14;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s16;s17;s18;s21;/rC:-4.5714,1.1469,0;2.4144,-2.883,0;-3.9316,1.9155,0;-4.2312,.2065,0;1.4298,-3.0585,0;2.76,-1.9446,0;-2.9415,1.7419,0;-3.2411,.0329,0;.7845,-2.2879,0;2.1146,-1.1739,0;-2.5912,.7997,0;1.1236,-1.3417,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;2.5912,.7997,0;-5.0639,1.2333,0;2.7354,-3.2663,0;-4.1037,2.3849,0;-4.5528,-.1763,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-2.6216,2.1261,0;-3.071,-.4373,0;.2922,-2.3757,0;2.2875,-.7048,0;-1.0376,.0273,0;-.321,-.3833,0;1.0376,.0273,0;0,2.5104,0;2.7627,1.2694,0;
Duplicates	ChEBI188414_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188414_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188414_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188414_s0.sdf