CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187274_s0 (101708)

Formula C₁₈H₁₂O₅

MW 308.29

InChIKey VZDPNKZCXYBWLM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 6

Number_Bonds 40

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 3.7712

PSA 50.06

MR 80.486

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.73807

PM7_Total_Energy_ev -3846.65481

PM7_Electronic_Energy_ev -27236.07412

PM7_Dipole_Debye 1.78791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.506

PM7_LUMO_Energy_ev -0.396

PM7_COSMO_Area_square_ang 292.84

PM7_COSMO_Volue_cubic_ang 325.57

PM7_Electron_Affinity_ev 0.396

PM7_Ionization_Energy_ev 8.506

PM7_Energy_Gap_ev 8.11

PM7_Global_Hardness_ev 4.055

PM7_Global_Softness_ev 0.2466091245376079

PM7_Chemical_Potential_ev -4.451

PM7_Electronigativity_ev 4.451

PM7_Back_Donation_Energy_ev -1.01375

PM7_Electrophilicity_ev 2.4428361282367446

OPENEYE_Name (1~{S},13~{S})-7,11,17,19,23-pentaoxahexacyclo[11.10.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{16,20}]tricosa-2(10),3,5,8,14,16(20),21-heptaene

SMILES c1coc2c1cc3c(c2)OCC4C3Oc5c4cc6c(c5)OCO6

Canonical_SMILES C1Oc2c(O1)cc1c(c2)[C@H]2COc3c([C@H]2O1)cc1c(c3)occ1

InChI 1/C18H12O5/c1-2-19-13-5-14-11(3-9(1)13)18-12(7-20-14)10-4-16-17(22-8-21-16)6-15(10)23-18/h1-6,12,18H,7-8H2

InChI_3D 1S/C18H12O5/c1-2-19-13-5-14-11(3-9(1)13)18-12(7-20-14)10-4-16-17(22-8-21-16)6-15(10)23-18/h1-6,12,18H,7-8H2/t12-,18-/m1/s1

AuxInfo 1/0/N:1,6,2,3,4,5,15,16,7,9,8,17,10,12,13,11,14,18,19,20,21,22,23/rA:35cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;;;d1;s1d2;s2;d3;d4s7;s3;s4d8;d5s9;s5d11;;;s9s15;s8s17;s6s10;s12s15;s11s16;s14s16;s13s18;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s18;/rC:;1.6691,.7431,0;5.7727,2.1444,0;2.2872,-1.159,0;4.4344,3.6307,0;-.309,-.9511,0;1,0,0;2.6473,.5352,0;4.7946,1.9365,0;1.309,-.9511,0;6.0817,3.0955,0;2.9563,-.4158,0;4.1254,2.6796,0;5.4126,3.8386,0;4.6036,.1194,0;6.8907,4.4967,0;4.2946,1.0705,0;3.3164,1.2784,0;.5,-1.5388,0;3.9344,-.6237,0;6.9953,3.5022,0;5.9126,4.7046,0;3.2119,2.2729,0;-.2939,.4045,0;1.5146,1.2187,0;6.1073,1.7728,0;2.4417,-1.6345,0;4.0999,4.0023,0;-.7845,-1.1056,0;5.045,.3541,0;4.9114,-.2746,0;6.943,4.994,0;7.3907,4.4967,0;3.96,.6989,0;2.8409,1.4329,0;

Duplicates ChEBI187274_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187274_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187274_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187274_s0.sdf

Formula	C₁₈H₁₂O₅
MW	308.29
InChIKey	VZDPNKZCXYBWLM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	6
Number_Bonds	40
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	3.7712
PSA	50.06
MR	80.486
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.73807
PM7_Total_Energy_ev	-3846.65481
PM7_Electronic_Energy_ev	-27236.07412
PM7_Dipole_Debye	1.78791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.506
PM7_LUMO_Energy_ev	-0.396
PM7_COSMO_Area_square_ang	292.84
PM7_COSMO_Volue_cubic_ang	325.57
PM7_Electron_Affinity_ev	0.396
PM7_Ionization_Energy_ev	8.506
PM7_Energy_Gap_ev	8.11
PM7_Global_Hardness_ev	4.055
PM7_Global_Softness_ev	0.2466091245376079
PM7_Chemical_Potential_ev	-4.451
PM7_Electronigativity_ev	4.451
PM7_Back_Donation_Energy_ev	-1.01375
PM7_Electrophilicity_ev	2.4428361282367446
OPENEYE_Name	(1~{S},13~{S})-7,11,17,19,23-pentaoxahexacyclo[11.10.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{16,20}]tricosa-2(10),3,5,8,14,16(20),21-heptaene
SMILES	c1coc2c1cc3c(c2)OCC4C3Oc5c4cc6c(c5)OCO6
Canonical_SMILES	C1Oc2c(O1)cc1c(c2)[C@H]2COc3c([C@H]2O1)cc1c(c3)occ1
InChI	1/C18H12O5/c1-2-19-13-5-14-11(3-9(1)13)18-12(7-20-14)10-4-16-17(22-8-21-16)6-15(10)23-18/h1-6,12,18H,7-8H2
InChI_3D	1S/C18H12O5/c1-2-19-13-5-14-11(3-9(1)13)18-12(7-20-14)10-4-16-17(22-8-21-16)6-15(10)23-18/h1-6,12,18H,7-8H2/t12-,18-/m1/s1
AuxInfo	1/0/N:1,6,2,3,4,5,15,16,7,9,8,17,10,12,13,11,14,18,19,20,21,22,23/rA:35cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;;;d1;s1d2;s2;d3;d4s7;s3;s4d8;d5s9;s5d11;;;s9s15;s8s17;s6s10;s12s15;s11s16;s14s16;s13s18;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s18;/rC:;1.6691,.7431,0;5.7727,2.1444,0;2.2872,-1.159,0;4.4344,3.6307,0;-.309,-.9511,0;1,0,0;2.6473,.5352,0;4.7946,1.9365,0;1.309,-.9511,0;6.0817,3.0955,0;2.9563,-.4158,0;4.1254,2.6796,0;5.4126,3.8386,0;4.6036,.1194,0;6.8907,4.4967,0;4.2946,1.0705,0;3.3164,1.2784,0;.5,-1.5388,0;3.9344,-.6237,0;6.9953,3.5022,0;5.9126,4.7046,0;3.2119,2.2729,0;-.2939,.4045,0;1.5146,1.2187,0;6.1073,1.7728,0;2.4417,-1.6345,0;4.0999,4.0023,0;-.7845,-1.1056,0;5.045,.3541,0;4.9114,-.2746,0;6.943,4.994,0;7.3907,4.4967,0;3.96,.6989,0;2.8409,1.4329,0;
Duplicates	ChEBI187274_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187274_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187274_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187274_s0.sdf