CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194010_s0 (107350)

Formula C₁₂H₁₆O₄

MW 224.26

InChIKey JZHVDRLELWBFDY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 1.9953

PSA 58.92

MR 59.9218

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.12429

PM7_Total_Energy_ev -2871.38921

PM7_Electronic_Energy_ev -18312.41919

PM7_Dipole_Debye 2.84079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.068

PM7_LUMO_Energy_ev 0.199

PM7_COSMO_Area_square_ang 245.07

PM7_COSMO_Volue_cubic_ang 265.86

PM7_Electron_Affinity_ev -0.199

PM7_Ionization_Energy_ev 9.068

PM7_Energy_Gap_ev 9.267

PM7_Global_Hardness_ev 4.6335

PM7_Global_Softness_ev 0.21581957483543757

PM7_Chemical_Potential_ev -4.4345

PM7_Electronigativity_ev 4.4345

PM7_Back_Donation_Energy_ev -1.158375

PM7_Electrophilicity_ev 2.122023335491529

OPENEYE_Name (4~{S})-7-methoxy-2,2-dimethyl-chromane-4,5-diol

SMILES c1c2c(c(cc1OC)O)C(CC(O2)(C)C)O

Canonical_SMILES COc1cc2OC(C)(C)C[C@@H](c2c(c1)O)O

InChI 1/C12H16O4/c1-12(2)6-9(14)11-8(13)4-7(15-3)5-10(11)16-12/h4-5,9,13-14H,6H2,1-3H3

InChI_3D 1S/C12H16O4/c1-12(2)6-9(14)11-8(13)4-7(15-3)5-10(11)16-12/h4-5,9,13-14H,6H2,1-3H3/t9-/m0/s1

AuxInfo 1/0/N:10,11,12,2,1,7,5,6,8,4,3,9,14,15,16,13/E:(1,2)/rA:32cCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;s3s7;s7;s9;s9;;s4s9;s6;s8;s5s12;s1;s2;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;/rC:.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-1.732,1.0005,0;2.6052,1.5109,0;.8675,-1.4978,0;3.7232,-1.8474,0;-.8675,1.5031,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;2.2803,-.8855,0;4.2913,1.7699,0;3.3526,2.1144,0;3.9942,2.4116,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.3004,-1.748,0;3.5507,-2.3167,0;

Duplicates ChEBI194010_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194010_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194010_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194010_s0.sdf

Formula	C₁₂H₁₆O₄
MW	224.26
InChIKey	JZHVDRLELWBFDY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	1.9953
PSA	58.92
MR	59.9218
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.12429
PM7_Total_Energy_ev	-2871.38921
PM7_Electronic_Energy_ev	-18312.41919
PM7_Dipole_Debye	2.84079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.068
PM7_LUMO_Energy_ev	0.199
PM7_COSMO_Area_square_ang	245.07
PM7_COSMO_Volue_cubic_ang	265.86
PM7_Electron_Affinity_ev	-0.199
PM7_Ionization_Energy_ev	9.068
PM7_Energy_Gap_ev	9.267
PM7_Global_Hardness_ev	4.6335
PM7_Global_Softness_ev	0.21581957483543757
PM7_Chemical_Potential_ev	-4.4345
PM7_Electronigativity_ev	4.4345
PM7_Back_Donation_Energy_ev	-1.158375
PM7_Electrophilicity_ev	2.122023335491529
OPENEYE_Name	(4~{S})-7-methoxy-2,2-dimethyl-chromane-4,5-diol
SMILES	c1c2c(c(cc1OC)O)C(CC(O2)(C)C)O
Canonical_SMILES	COc1cc2OC(C)(C)C[C@@H](c2c(c1)O)O
InChI	1/C12H16O4/c1-12(2)6-9(14)11-8(13)4-7(15-3)5-10(11)16-12/h4-5,9,13-14H,6H2,1-3H3
InChI_3D	1S/C12H16O4/c1-12(2)6-9(14)11-8(13)4-7(15-3)5-10(11)16-12/h4-5,9,13-14H,6H2,1-3H3/t9-/m0/s1
AuxInfo	1/0/N:10,11,12,2,1,7,5,6,8,4,3,9,14,15,16,13/E:(1,2)/rA:32cCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;s3s7;s7;s9;s9;;s4s9;s6;s8;s5s12;s1;s2;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;/rC:.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-1.732,1.0005,0;2.6052,1.5109,0;.8675,-1.4978,0;3.7232,-1.8474,0;-.8675,1.5031,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;2.2803,-.8855,0;4.2913,1.7699,0;3.3526,2.1144,0;3.9942,2.4116,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.3004,-1.748,0;3.5507,-2.3167,0;
Duplicates	ChEBI194010_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194010_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194010_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194010_s0.sdf