CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4039 (1637)

Formula C₁₆H₁₉N₃O₂

MW 285.35

InChIKey UJMVRXMFOYOOMI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.23

logP 1.2634

PSA 58.36

MR 83.0358

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.04422

PM7_Total_Energy_ev -3370.36022

PM7_Electronic_Energy_ev -25801.73582

PM7_Dipole_Debye 8.53491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.202

PM7_LUMO_Energy_ev 0.242

PM7_COSMO_Area_square_ang 290.94

PM7_COSMO_Volue_cubic_ang 353.76

PM7_Electron_Affinity_ev -0.242

PM7_Ionization_Energy_ev 9.202

PM7_Energy_Gap_ev 9.444

PM7_Global_Hardness_ev 4.722

PM7_Global_Softness_ev 0.2117746717492588

PM7_Chemical_Potential_ev -4.48

PM7_Electronigativity_ev 4.48

PM7_Back_Donation_Energy_ev -1.1805

PM7_Electrophilicity_ev 2.125201185938162

OPENEYE_Name (3~{R},4~{S})-3-[(~{S})-hydroxy(phenyl)methyl]-1-methyl-4-(1-methylimidazol-4-yl)pyrrolidin-2-one

SMILES c1ccc(cc1)C(C2C(=O)N(CC2c3cn(cn3)C)C)O

Canonical_SMILES Cn1cnc(c1)[C@@H]1CN(C(=O)[C@H]1[C@@H](c1ccccc1)O)C

InChI 1/C16H19N3O2/c1-18-9-13(17-10-18)12-8-19(2)16(21)14(12)15(20)11-6-4-3-5-7-11/h3-7,9-10,12,14-15,20H,8H2,1-2H3

InChI_3D 1S/C16H19N3O2/c1-18-9-13(17-10-18)12-8-19(2)16(21)14(12)15(20)11-6-4-3-5-7-11/h3-7,9-10,12,14-15,20H,8H2,1-2H3/t12-,14+,15+/m0/s1

AuxInfo 1/0/N:14,15,1,2,3,4,5,11,6,7,8,12,9,13,16,10,17,18,19,21,20/E:(4,5)(6,7)/rA:40cCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;;;s9s11;s10s12;;;s8s13;d7s9;s6s7s14;s10s11s15;d10;s16;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s21;/rC:3.3954,-4.7551,0;2.6538,-5.4259,0;3.1909,-3.7762,0;1.698,-5.1147,0;2.2351,-3.465,0;;1.6196,0,0;1.4838,-4.1327,0;.3065,-.9519,0;-2.1253,-3.1745,0;-1.4669,-1.6945,0;-.724,-2.3663,0;-1.1311,-3.2813,0;.8057,1.5907,0;-3.2512,-1.7917,0;.5329,-3.8231,0;1.3079,-.9519,0;.8072,.5907,0;-2.3369,-2.1967,0;-2.7939,-3.9181,0;.2234,-4.774,0;3.8709,-4.9099,0;2.7582,-5.9149,0;3.5632,-3.4424,0;1.3272,-5.4502,0;2.1329,-2.9755,0;-.4756,.1543,0;2.0953,.1539,0;-1.7605,-1.2898,0;-1.0948,-1.3605,0;-.2911,-2.6165,0;-1.2358,-3.7703,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;-3.4538,-2.2488,0;-3.0487,-1.3345,0;-3.7084,-1.5891,0;.6877,-3.3477,0;-.2658,-4.8776,0;

Duplicates ChEBI4039

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4039.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4039.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4039.sdf

Formula	C₁₆H₁₉N₃O₂
MW	285.35
InChIKey	UJMVRXMFOYOOMI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.23
logP	1.2634
PSA	58.36
MR	83.0358
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.04422
PM7_Total_Energy_ev	-3370.36022
PM7_Electronic_Energy_ev	-25801.73582
PM7_Dipole_Debye	8.53491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.202
PM7_LUMO_Energy_ev	0.242
PM7_COSMO_Area_square_ang	290.94
PM7_COSMO_Volue_cubic_ang	353.76
PM7_Electron_Affinity_ev	-0.242
PM7_Ionization_Energy_ev	9.202
PM7_Energy_Gap_ev	9.444
PM7_Global_Hardness_ev	4.722
PM7_Global_Softness_ev	0.2117746717492588
PM7_Chemical_Potential_ev	-4.48
PM7_Electronigativity_ev	4.48
PM7_Back_Donation_Energy_ev	-1.1805
PM7_Electrophilicity_ev	2.125201185938162
OPENEYE_Name	(3~{R},4~{S})-3-[(~{S})-hydroxy(phenyl)methyl]-1-methyl-4-(1-methylimidazol-4-yl)pyrrolidin-2-one
SMILES	c1ccc(cc1)C(C2C(=O)N(CC2c3cn(cn3)C)C)O
Canonical_SMILES	Cn1cnc(c1)[C@@H]1CN(C(=O)[C@H]1[C@@H](c1ccccc1)O)C
InChI	1/C16H19N3O2/c1-18-9-13(17-10-18)12-8-19(2)16(21)14(12)15(20)11-6-4-3-5-7-11/h3-7,9-10,12,14-15,20H,8H2,1-2H3
InChI_3D	1S/C16H19N3O2/c1-18-9-13(17-10-18)12-8-19(2)16(21)14(12)15(20)11-6-4-3-5-7-11/h3-7,9-10,12,14-15,20H,8H2,1-2H3/t12-,14+,15+/m0/s1
AuxInfo	1/0/N:14,15,1,2,3,4,5,11,6,7,8,12,9,13,16,10,17,18,19,21,20/E:(4,5)(6,7)/rA:40cCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;;;s9s11;s10s12;;;s8s13;d7s9;s6s7s14;s10s11s15;d10;s16;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s21;/rC:3.3954,-4.7551,0;2.6538,-5.4259,0;3.1909,-3.7762,0;1.698,-5.1147,0;2.2351,-3.465,0;;1.6196,0,0;1.4838,-4.1327,0;.3065,-.9519,0;-2.1253,-3.1745,0;-1.4669,-1.6945,0;-.724,-2.3663,0;-1.1311,-3.2813,0;.8057,1.5907,0;-3.2512,-1.7917,0;.5329,-3.8231,0;1.3079,-.9519,0;.8072,.5907,0;-2.3369,-2.1967,0;-2.7939,-3.9181,0;.2234,-4.774,0;3.8709,-4.9099,0;2.7582,-5.9149,0;3.5632,-3.4424,0;1.3272,-5.4502,0;2.1329,-2.9755,0;-.4756,.1543,0;2.0953,.1539,0;-1.7605,-1.2898,0;-1.0948,-1.3605,0;-.2911,-2.6165,0;-1.2358,-3.7703,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;-3.4538,-2.2488,0;-3.0487,-1.3345,0;-3.7084,-1.5891,0;.6877,-3.3477,0;-.2658,-4.8776,0;
Duplicates	ChEBI4039
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4039.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4039.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4039.sdf