CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178344 (94477)

Formula C₁₅H₂₂O₆

MW 298.34

InChIKey ICXBWQYPMZJOAM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.67

logP -1.1181

PSA 118.22

MR 72.968

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.10509

PM7_Total_Energy_ev -3910.45441

PM7_Electronic_Energy_ev -30459.87925

PM7_Dipole_Debye 4.19472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.113

PM7_LUMO_Energy_ev -0.946

PM7_COSMO_Area_square_ang 281.18

PM7_COSMO_Volue_cubic_ang 356.42

PM7_Electron_Affinity_ev 0.946

PM7_Ionization_Energy_ev 10.113

PM7_Energy_Gap_ev 9.167

PM7_Global_Hardness_ev 4.5835

PM7_Global_Softness_ev 0.21817388458601505

PM7_Chemical_Potential_ev -5.5295

PM7_Electronigativity_ev 5.5295

PM7_Back_Donation_Energy_ev -1.145875

PM7_Electrophilicity_ev 3.335373650049089

OPENEYE_Name (1~{S},2~{S},3~{R},5~{R},7~{S})-1,3,5,7-tetrahydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-spiro[1,3-dihydroindene-6,1'-cyclopropane]-4-one

SMILES C12=C(C(C(C1O)(C)CO)O)C(C3(CC3)C(C2=O)(C)O)(C)O

Canonical_SMILES OC[C@]1(C)[C@@H](O)C2=C([C@H]1O)[C@](C)(O)C1([C@@](C2=O)(C)O)CC1

InChI 1/C15H22O6/c1-12(6-16)9(17)7-8(11(12)19)13(2,20)15(4-5-15)14(3,21)10(7)18/h9,11,16-17,19-21H,4-6H2,1-3H3

InChI_3D 1S/C15H22O6/c1-12(6-16)9(17)7-8(11(12)19)13(2,20)15(4-5-15)14(3,21)10(7)18/h9,11,16-17,19-21H,4-6H2,1-3H3/t9-,11+,12+,13-,14-/m0/s1

AuxInfo 1/0/N:14,12,13,4,5,15,1,2,6,3,7,11,8,9,10,21,17,16,18,19,20/E:(4,5)/rA:43cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s1;s2;s2;s3;s4s5s8s9;s6s7;s8;s9;s11;s11;d3;s6;s7;s8;s9;s15;s4;s4;s5;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;s19;s20;s21;/rC:;-.5,-.866,0;1,0,0;1,-2.7321,0;1.866,-2.2321,0;-.6691,.7431,0;-1.4781,-.6581,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;-1.5827,.3364,0;.3039,-3.4555,0;2.8406,.2589,0;-3.2944,-.0274,0;-2.1235,2.0008,0;1.5,.866,0;.1399,1.3309,0;-1.5827,-1.6526,0;-.9397,-2.0741,0;2.8406,-1.9909,0;-2.4325,2.9518,0;1.171,-3.2019,0;.5076,-2.8189,0;2.1874,-1.849,0;2.1874,-2.6151,0;-.9191,1.1762,0;-1.9781,-.6581,0;-.1885,-3.5423,0;.7963,-3.3686,0;.3907,-3.9479,0;3.162,-.1242,0;3.2236,.5802,0;2.5192,.6419,0;-3.1905,-.5165,0;-3.3984,.4616,0;-3.7835,-.1314,0;-2.599,1.8462,0;-1.6479,2.1553,0;.0876,1.8282,0;-2.0394,-1.856,0;-1.0265,-2.5665,0;3.3104,-1.8199,0;-2.9215,3.0558,0;

Duplicates ChEBI178344

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178344.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178344.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178344.sdf

Formula	C₁₅H₂₂O₆
MW	298.34
InChIKey	ICXBWQYPMZJOAM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.67
logP	-1.1181
PSA	118.22
MR	72.968
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.10509
PM7_Total_Energy_ev	-3910.45441
PM7_Electronic_Energy_ev	-30459.87925
PM7_Dipole_Debye	4.19472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.113
PM7_LUMO_Energy_ev	-0.946
PM7_COSMO_Area_square_ang	281.18
PM7_COSMO_Volue_cubic_ang	356.42
PM7_Electron_Affinity_ev	0.946
PM7_Ionization_Energy_ev	10.113
PM7_Energy_Gap_ev	9.167
PM7_Global_Hardness_ev	4.5835
PM7_Global_Softness_ev	0.21817388458601505
PM7_Chemical_Potential_ev	-5.5295
PM7_Electronigativity_ev	5.5295
PM7_Back_Donation_Energy_ev	-1.145875
PM7_Electrophilicity_ev	3.335373650049089
OPENEYE_Name	(1~{S},2~{S},3~{R},5~{R},7~{S})-1,3,5,7-tetrahydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-spiro[1,3-dihydroindene-6,1'-cyclopropane]-4-one
SMILES	C12=C(C(C(C1O)(C)CO)O)C(C3(CC3)C(C2=O)(C)O)(C)O
Canonical_SMILES	OC[C@]1(C)[C@@H](O)C2=C([C@H]1O)[C@](C)(O)C1([C@@](C2=O)(C)O)CC1
InChI	1/C15H22O6/c1-12(6-16)9(17)7-8(11(12)19)13(2,20)15(4-5-15)14(3,21)10(7)18/h9,11,16-17,19-21H,4-6H2,1-3H3
InChI_3D	1S/C15H22O6/c1-12(6-16)9(17)7-8(11(12)19)13(2,20)15(4-5-15)14(3,21)10(7)18/h9,11,16-17,19-21H,4-6H2,1-3H3/t9-,11+,12+,13-,14-/m0/s1
AuxInfo	1/0/N:14,12,13,4,5,15,1,2,6,3,7,11,8,9,10,21,17,16,18,19,20/E:(4,5)/rA:43cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s1;s2;s2;s3;s4s5s8s9;s6s7;s8;s9;s11;s11;d3;s6;s7;s8;s9;s15;s4;s4;s5;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;s19;s20;s21;/rC:;-.5,-.866,0;1,0,0;1,-2.7321,0;1.866,-2.2321,0;-.6691,.7431,0;-1.4781,-.6581,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;-1.5827,.3364,0;.3039,-3.4555,0;2.8406,.2589,0;-3.2944,-.0274,0;-2.1235,2.0008,0;1.5,.866,0;.1399,1.3309,0;-1.5827,-1.6526,0;-.9397,-2.0741,0;2.8406,-1.9909,0;-2.4325,2.9518,0;1.171,-3.2019,0;.5076,-2.8189,0;2.1874,-1.849,0;2.1874,-2.6151,0;-.9191,1.1762,0;-1.9781,-.6581,0;-.1885,-3.5423,0;.7963,-3.3686,0;.3907,-3.9479,0;3.162,-.1242,0;3.2236,.5802,0;2.5192,.6419,0;-3.1905,-.5165,0;-3.3984,.4616,0;-3.7835,-.1314,0;-2.599,1.8462,0;-1.6479,2.1553,0;.0876,1.8282,0;-2.0394,-1.856,0;-1.0265,-2.5665,0;3.3104,-1.8199,0;-2.9215,3.0558,0;
Duplicates	ChEBI178344
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178344.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178344.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178344.sdf