CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193528_s0 (106860)

Formula C₁₀H₁₅NO₄

MW 213.23

InChIKey BMULURCIZGUYIM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.88

logP -0.40812

PSA 82.71

MR 51.8386

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.62345

PM7_Total_Energy_ev -2796.82267

PM7_Electronic_Energy_ev -17516.3785

PM7_Dipole_Debye 5.81023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.292

PM7_LUMO_Energy_ev -0.769

PM7_COSMO_Area_square_ang 233.09

PM7_COSMO_Volue_cubic_ang 258.43

PM7_Electron_Affinity_ev 0.769

PM7_Ionization_Energy_ev 10.292

PM7_Energy_Gap_ev 9.523

PM7_Global_Hardness_ev 4.7615

PM7_Global_Softness_ev 0.21001785151737898

PM7_Chemical_Potential_ev -5.5305

PM7_Electronigativity_ev 5.5305

PM7_Back_Donation_Energy_ev -1.190375

PM7_Electrophilicity_ev 3.2118481833455843

OPENEYE_Name (2~{Z})-2-[(2~{R},3~{R},4~{S},6~{R})-2,6-dihydroxy-3,4-dimethoxy-cyclohexylidene]acetonitrile

SMILES C(#N)C=C1C(CC(C(C1O)OC)OC)O

Canonical_SMILES CO[C@H]1[C@@H](OC)C[C@H](/C(=C/C#N)/[C@H]1O)O

InChI 1/C10H15NO4/c1-14-8-5-7(12)6(3-4-11)9(13)10(8)15-2/h3,7-10,12-13H,5H2,1-2H3

InChI_3D 1S/C10H15NO4/c1-14-8-5-7(12)6(3-4-11)9(13)10(8)15-2/h3,7-10,12-13H,5H2,1-2H3/b6-3-/t7-,8+,9-,10+/m1/s1

AuxInfo 1/0/N:9,10,3,1,4,2,5,7,6,8,11,12,13,14,15/rA:30cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;s1w2;;s2s4;s2;s4;s6s7;;;t1;s5;s6;s7s9;s8s10;s3;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;/rC:.0015,-1.9975,0;.8675,-.4975,0;.8675,-1.4975,0;0,1.0052,0;;1.735,0,0;.8675,1.5129,0;1.735,1.0052,0;-.9043,3.616,0;2.6857,3.5856,0;-.8646,-2.4975,0;-.3402,-.9404,0;3.4587,.3022,0;-.26,2.8513,0;2.34,2.6473,0;1.3005,-1.7475,0;-.4922,.9174,0;-.1729,1.4744,0;-.4925,.0863,0;1.9051,-.4702,0;1.1896,1.8953,0;2.2272,.9174,0;-.5219,3.9382,0;-1.2867,3.2939,0;-1.2265,3.9984,0;2.2165,3.7585,0;3.1549,3.4128,0;2.8586,4.0548,0;-.8324,-1.0281,0;3.7797,-.0811,0;

Duplicates ChEBI193528_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193528_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193528_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193528_s0.sdf

Formula	C₁₀H₁₅NO₄
MW	213.23
InChIKey	BMULURCIZGUYIM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.88
logP	-0.40812
PSA	82.71
MR	51.8386
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.62345
PM7_Total_Energy_ev	-2796.82267
PM7_Electronic_Energy_ev	-17516.3785
PM7_Dipole_Debye	5.81023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.292
PM7_LUMO_Energy_ev	-0.769
PM7_COSMO_Area_square_ang	233.09
PM7_COSMO_Volue_cubic_ang	258.43
PM7_Electron_Affinity_ev	0.769
PM7_Ionization_Energy_ev	10.292
PM7_Energy_Gap_ev	9.523
PM7_Global_Hardness_ev	4.7615
PM7_Global_Softness_ev	0.21001785151737898
PM7_Chemical_Potential_ev	-5.5305
PM7_Electronigativity_ev	5.5305
PM7_Back_Donation_Energy_ev	-1.190375
PM7_Electrophilicity_ev	3.2118481833455843
OPENEYE_Name	(2~{Z})-2-[(2~{R},3~{R},4~{S},6~{R})-2,6-dihydroxy-3,4-dimethoxy-cyclohexylidene]acetonitrile
SMILES	C(#N)C=C1C(CC(C(C1O)OC)OC)O
Canonical_SMILES	CO[C@H]1[C@@H](OC)C[C@H](/C(=C/C#N)/[C@H]1O)O
InChI	1/C10H15NO4/c1-14-8-5-7(12)6(3-4-11)9(13)10(8)15-2/h3,7-10,12-13H,5H2,1-2H3
InChI_3D	1S/C10H15NO4/c1-14-8-5-7(12)6(3-4-11)9(13)10(8)15-2/h3,7-10,12-13H,5H2,1-2H3/b6-3-/t7-,8+,9-,10+/m1/s1
AuxInfo	1/0/N:9,10,3,1,4,2,5,7,6,8,11,12,13,14,15/rA:30cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;s1w2;;s2s4;s2;s4;s6s7;;;t1;s5;s6;s7s9;s8s10;s3;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;/rC:.0015,-1.9975,0;.8675,-.4975,0;.8675,-1.4975,0;0,1.0052,0;;1.735,0,0;.8675,1.5129,0;1.735,1.0052,0;-.9043,3.616,0;2.6857,3.5856,0;-.8646,-2.4975,0;-.3402,-.9404,0;3.4587,.3022,0;-.26,2.8513,0;2.34,2.6473,0;1.3005,-1.7475,0;-.4922,.9174,0;-.1729,1.4744,0;-.4925,.0863,0;1.9051,-.4702,0;1.1896,1.8953,0;2.2272,.9174,0;-.5219,3.9382,0;-1.2867,3.2939,0;-1.2265,3.9984,0;2.2165,3.7585,0;3.1549,3.4128,0;2.8586,4.0548,0;-.8324,-1.0281,0;3.7797,-.0811,0;
Duplicates	ChEBI193528_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193528_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193528_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193528_s0.sdf