CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08515 (8124)

Formula C₁₅H₂₁NO₄

MW 279.34

InChIKey YVABESCRHMBHJD-WYUMXYHSNA-N

Entry_Date 2023-09-01

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 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.24

logP 0.8951

PSA 75.63

MR 76.8425

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.7009

PM7_Total_Energy_ev -3493.21049

PM7_Electronic_Energy_ev -26599.33641

PM7_Dipole_Debye 2.45156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.789

PM7_LUMO_Energy_ev 0.104

PM7_COSMO_Area_square_ang 279.27

PM7_COSMO_Volue_cubic_ang 336.2

PM7_Electron_Affinity_ev -0.104

PM7_Ionization_Energy_ev 9.789

PM7_Energy_Gap_ev 9.893

PM7_Global_Hardness_ev 4.9465

PM7_Global_Softness_ev 0.20216314565854646

PM7_Chemical_Potential_ev -4.8425

PM7_Electronigativity_ev 4.8425

PM7_Back_Donation_Energy_ev -1.236625

PM7_Electrophilicity_ev 2.3703432982917216

OPENEYE_Name (3~{a}~{R},6~{R},6~{a}~{S})-6-[(~{S})-[(1~{S})-cyclohex-2-en-1-yl]-hydroxy-methyl]-6~{a}-methyl-4-oxo-2,3,3~{a},5-tetrahydrofuro[2,3-c]pyrrole-6-carbaldehyde

SMILES C1=CC(CCC1)C(C2(C3(C(C(=O)N2)CCO3)C)C=O)O

Canonical_SMILES O=C[C@@]1(NC(=O)[C@H]2[C@]1(C)OCC2)[C@H]([C@H]1CCCC=C1)O

InChI 1/C15H21NO4/c1-14-11(7-8-20-14)13(19)16-15(14,9-17)12(18)10-5-3-2-4-6-10/h3,5,9-12,18H,2,4,6-8H2,1H3,(H,16,19)/f/h16H

InChI_3D 1S/C15H21NO4/c1-14-11(7-8-20-14)13(19)16-15(14,9-17)12(18)10-5-3-2-4-6-10/h3,5,9-12,18H,2,4,6-8H2,1H3,(H,16,19)/t10-,11+,12+,14+,15-/m1/s1

AuxInfo 1/1/N:14,5,1,6,2,7,8,9,4,10,11,15,3,13,12,16,18,20,17,19/F:m/rA:41cCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s5;s6;;s8;s2s7;s3s8;s4;s11s12;s13;s10s12;s3s12;d3;d4;s9s13;s15;s1;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s16;s20;/rC:.7845,5.2058,0;1.0549,4.243,0;.5842,-.8118,0;-.2722,1.3103,0;1.479,5.9254,0;2.4537,5.6797,0;2.734,4.7144,0;2.4863,-.821,0;3.0782,-.0149,0;2.0296,3.9973,0;1.5367,-.5071,0;.5915,.8064,0;1.5413,.493,0;.1208,-.5291,0;1.3106,2.4018,0;;.2709,-1.7614,0;-1.1405,.8143,0;2.4944,.797,0;2.2222,1.991,0;.2997,5.328,0;.7061,3.8847,0;-.27,1.8103,0;1.6831,6.3818,0;1.0647,6.2052,0;2.9509,5.7326,0;2.4889,6.1784,0;3.026,4.3085,0;3.1835,4.9333,0;2.918,-1.0732,0;2.2806,-1.2767,0;3.4514,.3178,0;3.4481,-.3513,0;2.4423,3.715,0;1.9426,-.2152,0;.4129,-.935,0;-.1712,-.1233,0;-.285,-.8212,0;.8547,2.6073,0;-.5,.0023,0;2.6281,2.283,0;

Duplicates DB08515

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08515.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08515.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08515.sdf

Formula	C₁₅H₂₁NO₄
MW	279.34
InChIKey	YVABESCRHMBHJD-WYUMXYHSNA-N
Entry_Date	2023-09-01
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	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.24
logP	0.8951
PSA	75.63
MR	76.8425
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.7009
PM7_Total_Energy_ev	-3493.21049
PM7_Electronic_Energy_ev	-26599.33641
PM7_Dipole_Debye	2.45156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.789
PM7_LUMO_Energy_ev	0.104
PM7_COSMO_Area_square_ang	279.27
PM7_COSMO_Volue_cubic_ang	336.2
PM7_Electron_Affinity_ev	-0.104
PM7_Ionization_Energy_ev	9.789
PM7_Energy_Gap_ev	9.893
PM7_Global_Hardness_ev	4.9465
PM7_Global_Softness_ev	0.20216314565854646
PM7_Chemical_Potential_ev	-4.8425
PM7_Electronigativity_ev	4.8425
PM7_Back_Donation_Energy_ev	-1.236625
PM7_Electrophilicity_ev	2.3703432982917216
OPENEYE_Name	(3~{a}~{R},6~{R},6~{a}~{S})-6-[(~{S})-[(1~{S})-cyclohex-2-en-1-yl]-hydroxy-methyl]-6~{a}-methyl-4-oxo-2,3,3~{a},5-tetrahydrofuro[2,3-c]pyrrole-6-carbaldehyde
SMILES	C1=CC(CCC1)C(C2(C3(C(C(=O)N2)CCO3)C)C=O)O
Canonical_SMILES	O=C[C@@]1(NC(=O)[C@H]2[C@]1(C)OCC2)[C@H]([C@H]1CCCC=C1)O
InChI	1/C15H21NO4/c1-14-11(7-8-20-14)13(19)16-15(14,9-17)12(18)10-5-3-2-4-6-10/h3,5,9-12,18H,2,4,6-8H2,1H3,(H,16,19)/f/h16H
InChI_3D	1S/C15H21NO4/c1-14-11(7-8-20-14)13(19)16-15(14,9-17)12(18)10-5-3-2-4-6-10/h3,5,9-12,18H,2,4,6-8H2,1H3,(H,16,19)/t10-,11+,12+,14+,15-/m1/s1
AuxInfo	1/1/N:14,5,1,6,2,7,8,9,4,10,11,15,3,13,12,16,18,20,17,19/F:m/rA:41cCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s5;s6;;s8;s2s7;s3s8;s4;s11s12;s13;s10s12;s3s12;d3;d4;s9s13;s15;s1;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s16;s20;/rC:.7845,5.2058,0;1.0549,4.243,0;.5842,-.8118,0;-.2722,1.3103,0;1.479,5.9254,0;2.4537,5.6797,0;2.734,4.7144,0;2.4863,-.821,0;3.0782,-.0149,0;2.0296,3.9973,0;1.5367,-.5071,0;.5915,.8064,0;1.5413,.493,0;.1208,-.5291,0;1.3106,2.4018,0;;.2709,-1.7614,0;-1.1405,.8143,0;2.4944,.797,0;2.2222,1.991,0;.2997,5.328,0;.7061,3.8847,0;-.27,1.8103,0;1.6831,6.3818,0;1.0647,6.2052,0;2.9509,5.7326,0;2.4889,6.1784,0;3.026,4.3085,0;3.1835,4.9333,0;2.918,-1.0732,0;2.2806,-1.2767,0;3.4514,.3178,0;3.4481,-.3513,0;2.4423,3.715,0;1.9426,-.2152,0;.4129,-.935,0;-.1712,-.1233,0;-.285,-.8212,0;.8547,2.6073,0;-.5,.0023,0;2.6281,2.283,0;
Duplicates	DB08515
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08515.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08515.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08515.sdf