CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI73 (86)

Formula C₁₇H₁₂O₇

MW 328.28

InChIKey OOCFJEXFOZXGCV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 6

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 1.8577

PSA 75.61

MR 77.8218

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.40459

PM7_Total_Energy_ev -4314.18393

PM7_Electronic_Energy_ev -30963.56037

PM7_Dipole_Debye 1.9681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.61

PM7_LUMO_Energy_ev -0.334

PM7_COSMO_Area_square_ang 297.5

PM7_COSMO_Volue_cubic_ang 332.69

PM7_Electron_Affinity_ev 0.334

PM7_Ionization_Energy_ev 8.61

PM7_Energy_Gap_ev 8.276

PM7_Global_Hardness_ev 4.138

PM7_Global_Softness_ev 0.2416626389560174

PM7_Chemical_Potential_ev -4.472

PM7_Electronigativity_ev 4.472

PM7_Back_Donation_Energy_ev -1.0345

PM7_Electrophilicity_ev 2.416479458675689

OPENEYE_Name (1~{S},13~{S})-6,8,11,17,19,23-hexaoxahexacyclo[11.10.0.0^{2,10}.0^{5,9}.0^{14,22}.0^{16,20}]tricosa-2(10),3,5(9),14,16(20),21-hexaen-13-ol

SMILES c1cc2c(c3c1C4C(c5cc6c(cc5O4)OCO6)(CO3)O)OCO2

Canonical_SMILES O[C@]12COc3c([C@@H]2Oc2c1cc1OCOc1c2)ccc1c3OCO1

InChI 1/C17H12O7/c18-17-5-19-14-8(1-2-10-15(14)23-7-20-10)16(17)24-11-4-13-12(3-9(11)17)21-6-22-13/h1-4,16,18H,5-7H2

InChI_3D 1S/C17H12O7/c18-17-5-19-14-8(1-2-10-15(14)23-7-20-10)16(17)24-11-4-13-12(3-9(11)17)21-6-22-13/h1-4,16,18H,5-7H2/t16-,17+/m0/s1

AuxInfo 1/0/N:1,2,3,4,13,15,14,5,6,7,9,8,10,11,12,16,17,24,18,19,20,21,22,23/rA:36cCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:d1;;;s1;d3;s2;s3;d4s6;s4d8;d5;d7s11;;;;s5;s6s13s16;s11s13;s7s14;s8s15;s10s15;s12s14;s9s16;s17;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s24;/rC:;-.5,-.866,0;3.7226,2.2238,0;2.1045,3.3994,0;1,0,0;2.809,1.8171,0;0,-1.7321,0;3.8271,3.2183,0;2,2.4049,0;3.0181,3.8061,0;1.5,-.866,0;1,-1.7321,0;3,0,0;.5,-3.2709,0;4.3271,4.7572,0;1.5,.866,0;2.5,.866,0;2.5,-.866,0;-.309,-2.6831,0;4.6361,3.8061,0;3.3271,4.7572,0;1.309,-2.6831,0;1.191,1.8171,0;2,0,0;-.25,.433,0;-1,-.866,0;4.1271,1.9299,0;1.7,3.6933,0;3.383,.3214,0;3.383,-.3214,0;.8346,-3.6425,0;.1654,-3.6425,0;4.2748,5.2544,0;4.8162,4.8611,0;1.0027,.9183,0;1.5,0,0;

Duplicates ChEBI73

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI73.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI73.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI73.sdf

Formula	C₁₇H₁₂O₇
MW	328.28
InChIKey	OOCFJEXFOZXGCV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	6
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	1.8577
PSA	75.61
MR	77.8218
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.40459
PM7_Total_Energy_ev	-4314.18393
PM7_Electronic_Energy_ev	-30963.56037
PM7_Dipole_Debye	1.9681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.61
PM7_LUMO_Energy_ev	-0.334
PM7_COSMO_Area_square_ang	297.5
PM7_COSMO_Volue_cubic_ang	332.69
PM7_Electron_Affinity_ev	0.334
PM7_Ionization_Energy_ev	8.61
PM7_Energy_Gap_ev	8.276
PM7_Global_Hardness_ev	4.138
PM7_Global_Softness_ev	0.2416626389560174
PM7_Chemical_Potential_ev	-4.472
PM7_Electronigativity_ev	4.472
PM7_Back_Donation_Energy_ev	-1.0345
PM7_Electrophilicity_ev	2.416479458675689
OPENEYE_Name	(1~{S},13~{S})-6,8,11,17,19,23-hexaoxahexacyclo[11.10.0.0^{2,10}.0^{5,9}.0^{14,22}.0^{16,20}]tricosa-2(10),3,5(9),14,16(20),21-hexaen-13-ol
SMILES	c1cc2c(c3c1C4C(c5cc6c(cc5O4)OCO6)(CO3)O)OCO2
Canonical_SMILES	O[C@]12COc3c([C@@H]2Oc2c1cc1OCOc1c2)ccc1c3OCO1
InChI	1/C17H12O7/c18-17-5-19-14-8(1-2-10-15(14)23-7-20-10)16(17)24-11-4-13-12(3-9(11)17)21-6-22-13/h1-4,16,18H,5-7H2
InChI_3D	1S/C17H12O7/c18-17-5-19-14-8(1-2-10-15(14)23-7-20-10)16(17)24-11-4-13-12(3-9(11)17)21-6-22-13/h1-4,16,18H,5-7H2/t16-,17+/m0/s1
AuxInfo	1/0/N:1,2,3,4,13,15,14,5,6,7,9,8,10,11,12,16,17,24,18,19,20,21,22,23/rA:36cCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:d1;;;s1;d3;s2;s3;d4s6;s4d8;d5;d7s11;;;;s5;s6s13s16;s11s13;s7s14;s8s15;s10s15;s12s14;s9s16;s17;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s24;/rC:;-.5,-.866,0;3.7226,2.2238,0;2.1045,3.3994,0;1,0,0;2.809,1.8171,0;0,-1.7321,0;3.8271,3.2183,0;2,2.4049,0;3.0181,3.8061,0;1.5,-.866,0;1,-1.7321,0;3,0,0;.5,-3.2709,0;4.3271,4.7572,0;1.5,.866,0;2.5,.866,0;2.5,-.866,0;-.309,-2.6831,0;4.6361,3.8061,0;3.3271,4.7572,0;1.309,-2.6831,0;1.191,1.8171,0;2,0,0;-.25,.433,0;-1,-.866,0;4.1271,1.9299,0;1.7,3.6933,0;3.383,.3214,0;3.383,-.3214,0;.8346,-3.6425,0;.1654,-3.6425,0;4.2748,5.2544,0;4.8162,4.8611,0;1.0027,.9183,0;1.5,0,0;
Duplicates	ChEBI73
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI73.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI73.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI73.sdf