CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193432_s0 (106774)

Formula C₁₈H₁₉NO₃

MW 297.35

InChIKey FTFQYXRXXIHIHC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

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 1.4

logP 1.6432

PSA 60.77

MR 87.1506

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.23734

PM7_Total_Energy_ev -3539.15187

PM7_Electronic_Energy_ev -27493.81347

PM7_Dipole_Debye 5.73785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.563

PM7_LUMO_Energy_ev -0.163

PM7_COSMO_Area_square_ang 300.32

PM7_COSMO_Volue_cubic_ang 363.27

PM7_Electron_Affinity_ev 0.163

PM7_Ionization_Energy_ev 9.563

PM7_Energy_Gap_ev 9.4

PM7_Global_Hardness_ev 4.7

PM7_Global_Softness_ev 0.2127659574468085

PM7_Chemical_Potential_ev -4.863

PM7_Electronigativity_ev 4.863

PM7_Back_Donation_Energy_ev -1.175

PM7_Electrophilicity_ev 2.515826489361702

OPENEYE_Name (3~{R},4~{R},5~{S},6~{S})-3,6-dihydroxy-1-methyl-4,5-diphenyl-piperidin-2-one

SMILES c1ccc(cc1)C2C(C(N(C(=O)C2O)C)O)c3ccccc3

Canonical_SMILES CN1[C@@H](O)[C@H](c2ccccc2)[C@@H]([C@H](C1=O)O)c1ccccc1

InChI 1/C18H19NO3/c1-19-17(21)15(13-10-6-3-7-11-13)14(16(20)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3

InChI_3D 1S/C18H19NO3/c1-19-17(21)15(13-10-6-3-7-11-13)14(16(20)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3/t14-,15+,16+,17-/m0/s1

AuxInfo 1/0/N:18,1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17,13,19,21,22,20/E:(4,5)(6,7)(8,9)(10,11)/rA:41cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;s12s14;s13s14;s15;;s13s17s18;d13;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;s16;s17;s18;s18;s18;s21;s22;/rC:2.4144,-2.883,0;4.5714,1.1469,0;1.4298,-3.0585,0;2.76,-1.9446,0;4.2312,.2065,0;3.9316,1.9155,0;.7845,-2.2879,0;2.1146,-1.1739,0;3.2411,.0329,0;2.9415,1.7419,0;1.1236,-1.3417,0;2.5912,.7997,0;-.8675,1.5027,0;;.8675,.4975,0;-.8675,.4975,0;.8675,1.5027,0;0,3.7604,0;0,2.0104,0;-1.735,2.0001,0;-1.4629,-1.1481,0;1.2132,2.441,0;2.7354,-3.2663,0;5.0639,1.2333,0;1.2591,-3.5285,0;3.2526,-1.8589,0;4.5528,-.1763,0;4.1037,2.3849,0;.2922,-2.3757,0;2.2875,-.7048,0;3.071,-.4373,0;2.6216,2.1261,0;-.321,-.3833,0;1.0376,.0273,0;-1.36,.5838,0;1.3597,1.4149,0;-.5,3.7604,0;0,4.2604,0;.5,3.7604,0;-1.9551,-1.2359,0;1.706,2.5259,0;

Duplicates ChEBI193432_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193432_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193432_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193432_s0.sdf

Formula	C₁₈H₁₉NO₃
MW	297.35
InChIKey	FTFQYXRXXIHIHC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
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	1.4
logP	1.6432
PSA	60.77
MR	87.1506
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.23734
PM7_Total_Energy_ev	-3539.15187
PM7_Electronic_Energy_ev	-27493.81347
PM7_Dipole_Debye	5.73785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.563
PM7_LUMO_Energy_ev	-0.163
PM7_COSMO_Area_square_ang	300.32
PM7_COSMO_Volue_cubic_ang	363.27
PM7_Electron_Affinity_ev	0.163
PM7_Ionization_Energy_ev	9.563
PM7_Energy_Gap_ev	9.4
PM7_Global_Hardness_ev	4.7
PM7_Global_Softness_ev	0.2127659574468085
PM7_Chemical_Potential_ev	-4.863
PM7_Electronigativity_ev	4.863
PM7_Back_Donation_Energy_ev	-1.175
PM7_Electrophilicity_ev	2.515826489361702
OPENEYE_Name	(3~{R},4~{R},5~{S},6~{S})-3,6-dihydroxy-1-methyl-4,5-diphenyl-piperidin-2-one
SMILES	c1ccc(cc1)C2C(C(N(C(=O)C2O)C)O)c3ccccc3
Canonical_SMILES	CN1[C@@H](O)[C@H](c2ccccc2)[C@@H]([C@H](C1=O)O)c1ccccc1
InChI	1/C18H19NO3/c1-19-17(21)15(13-10-6-3-7-11-13)14(16(20)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3
InChI_3D	1S/C18H19NO3/c1-19-17(21)15(13-10-6-3-7-11-13)14(16(20)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3/t14-,15+,16+,17-/m0/s1
AuxInfo	1/0/N:18,1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17,13,19,21,22,20/E:(4,5)(6,7)(8,9)(10,11)/rA:41cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;s12s14;s13s14;s15;;s13s17s18;d13;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;s16;s17;s18;s18;s18;s21;s22;/rC:2.4144,-2.883,0;4.5714,1.1469,0;1.4298,-3.0585,0;2.76,-1.9446,0;4.2312,.2065,0;3.9316,1.9155,0;.7845,-2.2879,0;2.1146,-1.1739,0;3.2411,.0329,0;2.9415,1.7419,0;1.1236,-1.3417,0;2.5912,.7997,0;-.8675,1.5027,0;;.8675,.4975,0;-.8675,.4975,0;.8675,1.5027,0;0,3.7604,0;0,2.0104,0;-1.735,2.0001,0;-1.4629,-1.1481,0;1.2132,2.441,0;2.7354,-3.2663,0;5.0639,1.2333,0;1.2591,-3.5285,0;3.2526,-1.8589,0;4.5528,-.1763,0;4.1037,2.3849,0;.2922,-2.3757,0;2.2875,-.7048,0;3.071,-.4373,0;2.6216,2.1261,0;-.321,-.3833,0;1.0376,.0273,0;-1.36,.5838,0;1.3597,1.4149,0;-.5,3.7604,0;0,4.2604,0;.5,3.7604,0;-1.9551,-1.2359,0;1.706,2.5259,0;
Duplicates	ChEBI193432_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193432_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193432_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193432_s0.sdf