CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189036_s0 (103310)

Formula C₁₈H₁₉NO₄

MW 313.35

InChIKey CNACHALKENTRTL-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 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 0.7472

PSA 81

MR 88.1954

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.54434

PM7_Total_Energy_ev -3834.32173

PM7_Electronic_Energy_ev -30306.62095

PM7_Dipole_Debye 1.82119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.608

PM7_LUMO_Energy_ev 0.094

PM7_COSMO_Area_square_ang 306.59

PM7_COSMO_Volue_cubic_ang 366.53

PM7_Electron_Affinity_ev -0.094

PM7_Ionization_Energy_ev 9.608

PM7_Energy_Gap_ev 9.702

PM7_Global_Hardness_ev 4.851

PM7_Global_Softness_ev 0.20614306328592044

PM7_Chemical_Potential_ev -4.757

PM7_Electronigativity_ev 4.757

PM7_Back_Donation_Energy_ev -1.21275

PM7_Electrophilicity_ev 2.3324107400535974

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

SMILES c1ccc(cc1)C2C(C(=O)N(C(C2(c3ccccc3)O)O)C)O

Canonical_SMILES O=C1[C@H](O)[C@H](c2ccccc2)[C@@]([C@H](N1C)O)(O)c1ccccc1

InChI 1/C18H19NO4/c1-19-16(21)15(20)14(12-8-4-2-5-9-12)18(23,17(19)22)13-10-6-3-7-11-13/h2-11,14-15,17,20,22-23H,1H3

InChI_3D 1S/C18H19NO4/c1-19-16(21)15(20)14(12-8-4-2-5-9-12)18(23,17(19)22)13-10-6-3-7-11-13/h2-11,14-15,17,20,22-23H,1H3/t14-,15+,17+,18-/m0/s1

AuxInfo 1/0/N:18,1,2,3,4,5,6,7,8,9,10,11,12,14,15,13,16,17,19,21,20,22,23/E:(4,5)(6,7)(8,9)(10,11)/rA:42cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;s13s14;;s12s14s16;;s13s16s18;d13;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;s16;s18;s18;s18;s21;s22;s23;/rC:-2.4144,-2.883,0;4.5714,1.1469,0;-2.76,-1.9446,0;-1.4299,-3.0585,0;4.2312,.2065,0;3.9316,1.9155,0;-2.1146,-1.1739,0;-.7845,-2.2879,0;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;.8675,1.5027,0;.8675,.4975,0;0,3.0104,0;0,2.0104,0;-1.735,2.0001,0;-2.5912,.7997,0;1.2132,2.441,0;1.4629,-1.1481,0;-2.7354,-3.2663,0;5.0639,1.2333,0;-3.2526,-1.8589,0;-1.2591,-3.5285,0;4.5528,-.1763,0;4.1037,2.3849,0;-2.2875,-.7048,0;-.2922,-2.3757,0;3.071,-.4373,0;2.6216,2.1261,0;.321,-.3833,0;-1.0376,.0273,0;1.3597,1.4149,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-2.7627,1.2694,0;1.706,2.5259,0;1.1407,-1.5305,0;

Duplicates ChEBI189036_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189036_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189036_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189036_s0.sdf

Formula	C₁₈H₁₉NO₄
MW	313.35
InChIKey	CNACHALKENTRTL-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	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	0.7472
PSA	81
MR	88.1954
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.54434
PM7_Total_Energy_ev	-3834.32173
PM7_Electronic_Energy_ev	-30306.62095
PM7_Dipole_Debye	1.82119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.608
PM7_LUMO_Energy_ev	0.094
PM7_COSMO_Area_square_ang	306.59
PM7_COSMO_Volue_cubic_ang	366.53
PM7_Electron_Affinity_ev	-0.094
PM7_Ionization_Energy_ev	9.608
PM7_Energy_Gap_ev	9.702
PM7_Global_Hardness_ev	4.851
PM7_Global_Softness_ev	0.20614306328592044
PM7_Chemical_Potential_ev	-4.757
PM7_Electronigativity_ev	4.757
PM7_Back_Donation_Energy_ev	-1.21275
PM7_Electrophilicity_ev	2.3324107400535974
OPENEYE_Name	(3~{R},4~{S},5~{R},6~{R})-3,5,6-trihydroxy-1-methyl-4,5-diphenyl-piperidin-2-one
SMILES	c1ccc(cc1)C2C(C(=O)N(C(C2(c3ccccc3)O)O)C)O
Canonical_SMILES	O=C1[C@H](O)[C@H](c2ccccc2)[C@@]([C@H](N1C)O)(O)c1ccccc1
InChI	1/C18H19NO4/c1-19-16(21)15(20)14(12-8-4-2-5-9-12)18(23,17(19)22)13-10-6-3-7-11-13/h2-11,14-15,17,20,22-23H,1H3
InChI_3D	1S/C18H19NO4/c1-19-16(21)15(20)14(12-8-4-2-5-9-12)18(23,17(19)22)13-10-6-3-7-11-13/h2-11,14-15,17,20,22-23H,1H3/t14-,15+,17+,18-/m0/s1
AuxInfo	1/0/N:18,1,2,3,4,5,6,7,8,9,10,11,12,14,15,13,16,17,19,21,20,22,23/E:(4,5)(6,7)(8,9)(10,11)/rA:42cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;s13s14;;s12s14s16;;s13s16s18;d13;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;s16;s18;s18;s18;s21;s22;s23;/rC:-2.4144,-2.883,0;4.5714,1.1469,0;-2.76,-1.9446,0;-1.4299,-3.0585,0;4.2312,.2065,0;3.9316,1.9155,0;-2.1146,-1.1739,0;-.7845,-2.2879,0;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;.8675,1.5027,0;.8675,.4975,0;0,3.0104,0;0,2.0104,0;-1.735,2.0001,0;-2.5912,.7997,0;1.2132,2.441,0;1.4629,-1.1481,0;-2.7354,-3.2663,0;5.0639,1.2333,0;-3.2526,-1.8589,0;-1.2591,-3.5285,0;4.5528,-.1763,0;4.1037,2.3849,0;-2.2875,-.7048,0;-.2922,-2.3757,0;3.071,-.4373,0;2.6216,2.1261,0;.321,-.3833,0;-1.0376,.0273,0;1.3597,1.4149,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-2.7627,1.2694,0;1.706,2.5259,0;1.1407,-1.5305,0;
Duplicates	ChEBI189036_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189036_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189036_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189036_s0.sdf