CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48047 (13894)

Formula C₁₅H₂₁NO₄

MW 279.34

InChIKey SCJZQKFFYIGMCI-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 1.2427

PSA 75.63

MR 76.8425

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.76353

PM7_Total_Energy_ev -3493.09405

PM7_Electronic_Energy_ev -26197.53755

PM7_Dipole_Debye 3.81093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.021

PM7_LUMO_Energy_ev 0.176

PM7_COSMO_Area_square_ang 286.01

PM7_COSMO_Volue_cubic_ang 338.69

PM7_Electron_Affinity_ev -0.176

PM7_Ionization_Energy_ev 10.021

PM7_Energy_Gap_ev 10.197

PM7_Global_Hardness_ev 5.0985

PM7_Global_Softness_ev 0.19613611846621556

PM7_Chemical_Potential_ev -4.9225

PM7_Electronigativity_ev 4.9225

PM7_Back_Donation_Energy_ev -1.274625

PM7_Electrophilicity_ev 2.376287756202805

OPENEYE_Name (1~{R},4~{R},5~{S})-1-[(~{S})-[(1~{S})-cyclohex-2-en-1-yl]-hydroxy-methyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

SMILES C1=CC(CCC1)C(C23C(=O)OC2(C(C(=O)N3)CC)C)O

Canonical_SMILES C[C@]12OC(=O)[C@@]2(NC(=O)[C@@H]1CC)[C@H]([C@H]1CCCC=C1)O

InChI 1/C15H21NO4/c1-3-10-12(18)16-15(13(19)20-14(10,15)2)11(17)9-7-5-4-6-8-9/h5,7,9-11,17H,3-4,6,8H2,1-2H3,(H,16,18)/f/h16H

InChI_3D 1S/C15H21NO4/c1-3-10-12(18)16-15(13(19)20-14(10,15)2)11(17)9-7-5-4-6-8-9/h5,7,9-11,17H,3-4,6,8H2,1-2H3,(H,16,18)/t9-,10+,11+,14+,15+/m1/s1

AuxInfo 1/1/N:13,12,14,5,1,6,2,7,8,9,15,3,4,11,10,16,20,17,18,19/F:m/rA:41cCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s5;s6;s2s7;s3;s4;s9s10;s11;;s9s13;s8s10;s3s10;d3;d4;s4s11;s15;s1;s2;s5;s5;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s20;/rC:-3.7902,4.285,0;-3.0361,3.6281,0;;-2.5392,.5002,0;-3.6041,5.2675,0;-2.6542,5.5966,0;-1.8905,4.9431,0;-2.0863,3.9572,0;-.5881,-.8091,0;-1.5391,.5002,0;-1.5392,-.4999,0;-1.8131,-2.2283,0;1.7932,-2.1846,0;.9273,-1.6844,0;-1.8127,2.2287,0;-.5878,.8091,0;1,-.0001,0;-3.2463,1.2073,0;-2.5392,-.4999,0;-.825,2.385,0;-4.2626,4.1213,0;-3.1313,3.1373,0;-3.6837,5.7612,0;-4.104,5.2744,0;-2.2675,5.9135,0;-2.8983,6.0329,0;-1.4238,4.7638,0;-1.6347,5.3726,0;-1.5864,3.9474,0;-.7915,-1.2658,0;-1.3193,-2.3066,0;-2.3069,-2.1501,0;-1.8914,-2.7222,0;2.0433,-1.7516,0;2.2262,-2.4346,0;1.5431,-2.6175,0;1.1774,-1.2514,0;.6772,-2.1174,0;-2.3066,2.1505,0;-.4332,1.2846,0;-.6458,2.8518,0;

Duplicates ChEBI48047

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48047.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48047.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48047.sdf

Formula	C₁₅H₂₁NO₄
MW	279.34
InChIKey	SCJZQKFFYIGMCI-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	1.2427
PSA	75.63
MR	76.8425
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.76353
PM7_Total_Energy_ev	-3493.09405
PM7_Electronic_Energy_ev	-26197.53755
PM7_Dipole_Debye	3.81093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.021
PM7_LUMO_Energy_ev	0.176
PM7_COSMO_Area_square_ang	286.01
PM7_COSMO_Volue_cubic_ang	338.69
PM7_Electron_Affinity_ev	-0.176
PM7_Ionization_Energy_ev	10.021
PM7_Energy_Gap_ev	10.197
PM7_Global_Hardness_ev	5.0985
PM7_Global_Softness_ev	0.19613611846621556
PM7_Chemical_Potential_ev	-4.9225
PM7_Electronigativity_ev	4.9225
PM7_Back_Donation_Energy_ev	-1.274625
PM7_Electrophilicity_ev	2.376287756202805
OPENEYE_Name	(1~{R},4~{R},5~{S})-1-[(~{S})-[(1~{S})-cyclohex-2-en-1-yl]-hydroxy-methyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILES	C1=CC(CCC1)C(C23C(=O)OC2(C(C(=O)N3)CC)C)O
Canonical_SMILES	C[C@]12OC(=O)[C@@]2(NC(=O)[C@@H]1CC)[C@H]([C@H]1CCCC=C1)O
InChI	1/C15H21NO4/c1-3-10-12(18)16-15(13(19)20-14(10,15)2)11(17)9-7-5-4-6-8-9/h5,7,9-11,17H,3-4,6,8H2,1-2H3,(H,16,18)/f/h16H
InChI_3D	1S/C15H21NO4/c1-3-10-12(18)16-15(13(19)20-14(10,15)2)11(17)9-7-5-4-6-8-9/h5,7,9-11,17H,3-4,6,8H2,1-2H3,(H,16,18)/t9-,10+,11+,14+,15+/m1/s1
AuxInfo	1/1/N:13,12,14,5,1,6,2,7,8,9,15,3,4,11,10,16,20,17,18,19/F:m/rA:41cCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s5;s6;s2s7;s3;s4;s9s10;s11;;s9s13;s8s10;s3s10;d3;d4;s4s11;s15;s1;s2;s5;s5;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s20;/rC:-3.7902,4.285,0;-3.0361,3.6281,0;;-2.5392,.5002,0;-3.6041,5.2675,0;-2.6542,5.5966,0;-1.8905,4.9431,0;-2.0863,3.9572,0;-.5881,-.8091,0;-1.5391,.5002,0;-1.5392,-.4999,0;-1.8131,-2.2283,0;1.7932,-2.1846,0;.9273,-1.6844,0;-1.8127,2.2287,0;-.5878,.8091,0;1,-.0001,0;-3.2463,1.2073,0;-2.5392,-.4999,0;-.825,2.385,0;-4.2626,4.1213,0;-3.1313,3.1373,0;-3.6837,5.7612,0;-4.104,5.2744,0;-2.2675,5.9135,0;-2.8983,6.0329,0;-1.4238,4.7638,0;-1.6347,5.3726,0;-1.5864,3.9474,0;-.7915,-1.2658,0;-1.3193,-2.3066,0;-2.3069,-2.1501,0;-1.8914,-2.7222,0;2.0433,-1.7516,0;2.2262,-2.4346,0;1.5431,-2.6175,0;1.1774,-1.2514,0;.6772,-2.1174,0;-2.3066,2.1505,0;-.4332,1.2846,0;-.6458,2.8518,0;
Duplicates	ChEBI48047
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48047.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48047.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48047.sdf