CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6360 (2766)

Formula C₂₃H₂₂O₇

MW 410.42

InChIKey UMVSOHBRAQTGQI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.02

logP 1.7821

PSA 110.13

MR 106.511

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.2977

PM7_Total_Energy_ev -5187.88148

PM7_Electronic_Energy_ev -42559.73138

PM7_Dipole_Debye 3.87737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.437

PM7_LUMO_Energy_ev -0.643

PM7_COSMO_Area_square_ang 403.48

PM7_COSMO_Volue_cubic_ang 478.66

PM7_Electron_Affinity_ev 0.643

PM7_Ionization_Energy_ev 9.437

PM7_Energy_Gap_ev 8.794

PM7_Global_Hardness_ev 4.397

PM7_Global_Softness_ev 0.22742779167614283

PM7_Chemical_Potential_ev -5.04

PM7_Electronigativity_ev 5.04

PM7_Back_Donation_Energy_ev -1.09925

PM7_Electrophilicity_ev 2.8885148965203546

OPENEYE_Name [(3~{a}~{R},4~{S},9~{a}~{S},9~{b}~{R})-9-(hydroxymethyl)-6-methyl-3-methylene-2,7-dioxo-4,5,9~{a},9~{b}-tetrahydro-3~{a}~{H}-azuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate

SMILES c1cc(ccc1CC(=O)OC2CC(=C3C(=O)C=C(C3C4C2C(=C)C(=O)O4)CO)C)O

Canonical_SMILES OCC1=CC(=O)C2=C(C)C[C@@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C)OC(=O)Cc1ccc(cc1)O

InChI 1/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3

InChI_3D 1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3/t17-,20+,21-,22-/m0/s1

AuxInfo 1/0/N:21,14,1,2,3,4,16,22,7,23,10,12,5,9,6,11,20,15,8,18,17,19,13,29,28,24,26,25,30,27/E:(3,4)(5,6)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s8;;s12;d12;;s10;s8s9;s12;s17s18;s16s18;s10;s5s15;s9;d11;d13;d15;s13s19;s6;s23;s15s20;s1;s2;s3;s4;s7;s14;s14;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s28;s29;/rC:3.6343,3.8282,0;1.9403,4.2031,0;3.8515,4.8096,0;2.1575,5.1845,0;2.6798,3.5299,0;3.1142,5.4928,0;-2.019,-2.8023,0;-1.1263,-1.4261,0;-1.0396,-3.064,0;-.9097,-.4394,0;-2.0725,-1.7898,0;2.0965,-1.7773,0;2.0502,-2.7917,0;2.9316,-1.2271,0;2.2476,1.5771,0;;-.4879,-2.2137,0;1.1461,-1.4195,0;.5121,-2.2129,0;.9159,-.4326,0;-1.6945,.1804,0;2.4637,2.5535,0;-.6807,-3.9974,0;-2.9114,-1.2455,0;2.8315,-3.4158,0;2.9852,.9018,0;1.0708,-3.0611,0;3.3302,6.4692,0;-.3218,-4.9308,0;1.294,1.2761,0;4.0025,3.49,0;1.4637,4.0518,0;4.3287,4.9588,0;1.7877,5.5211,0;-2.4074,-3.1172,0;2.9021,-.728,0;3.3785,-1.4512,0;-.313,.3899,0;.3096,.3926,0;-.2729,-1.7623,0;.6584,-1.3092,0;.2751,-2.6532,0;1.4159,-.4298,0;-2.0044,-.212,0;-1.3846,.5728,0;-2.0869,.4903,0;1.9755,2.6615,0;2.9519,2.4455,0;-.214,-3.8179,0;-1.1474,-4.1768,0;3.807,6.6197,0;.1721,-5.0087,0;

Duplicates ChEBI6360;ChEBI90275

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6360.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6360.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6360.sdf

Formula	C₂₃H₂₂O₇
MW	410.42
InChIKey	UMVSOHBRAQTGQI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.02
logP	1.7821
PSA	110.13
MR	106.511
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.2977
PM7_Total_Energy_ev	-5187.88148
PM7_Electronic_Energy_ev	-42559.73138
PM7_Dipole_Debye	3.87737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.437
PM7_LUMO_Energy_ev	-0.643
PM7_COSMO_Area_square_ang	403.48
PM7_COSMO_Volue_cubic_ang	478.66
PM7_Electron_Affinity_ev	0.643
PM7_Ionization_Energy_ev	9.437
PM7_Energy_Gap_ev	8.794
PM7_Global_Hardness_ev	4.397
PM7_Global_Softness_ev	0.22742779167614283
PM7_Chemical_Potential_ev	-5.04
PM7_Electronigativity_ev	5.04
PM7_Back_Donation_Energy_ev	-1.09925
PM7_Electrophilicity_ev	2.8885148965203546
OPENEYE_Name	[(3~{a}~{R},4~{S},9~{a}~{S},9~{b}~{R})-9-(hydroxymethyl)-6-methyl-3-methylene-2,7-dioxo-4,5,9~{a},9~{b}-tetrahydro-3~{a}~{H}-azuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate
SMILES	c1cc(ccc1CC(=O)OC2CC(=C3C(=O)C=C(C3C4C2C(=C)C(=O)O4)CO)C)O
Canonical_SMILES	OCC1=CC(=O)C2=C(C)C[C@@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C)OC(=O)Cc1ccc(cc1)O
InChI	1/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3
InChI_3D	1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3/t17-,20+,21-,22-/m0/s1
AuxInfo	1/0/N:21,14,1,2,3,4,16,22,7,23,10,12,5,9,6,11,20,15,8,18,17,19,13,29,28,24,26,25,30,27/E:(3,4)(5,6)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s8;;s12;d12;;s10;s8s9;s12;s17s18;s16s18;s10;s5s15;s9;d11;d13;d15;s13s19;s6;s23;s15s20;s1;s2;s3;s4;s7;s14;s14;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s28;s29;/rC:3.6343,3.8282,0;1.9403,4.2031,0;3.8515,4.8096,0;2.1575,5.1845,0;2.6798,3.5299,0;3.1142,5.4928,0;-2.019,-2.8023,0;-1.1263,-1.4261,0;-1.0396,-3.064,0;-.9097,-.4394,0;-2.0725,-1.7898,0;2.0965,-1.7773,0;2.0502,-2.7917,0;2.9316,-1.2271,0;2.2476,1.5771,0;;-.4879,-2.2137,0;1.1461,-1.4195,0;.5121,-2.2129,0;.9159,-.4326,0;-1.6945,.1804,0;2.4637,2.5535,0;-.6807,-3.9974,0;-2.9114,-1.2455,0;2.8315,-3.4158,0;2.9852,.9018,0;1.0708,-3.0611,0;3.3302,6.4692,0;-.3218,-4.9308,0;1.294,1.2761,0;4.0025,3.49,0;1.4637,4.0518,0;4.3287,4.9588,0;1.7877,5.5211,0;-2.4074,-3.1172,0;2.9021,-.728,0;3.3785,-1.4512,0;-.313,.3899,0;.3096,.3926,0;-.2729,-1.7623,0;.6584,-1.3092,0;.2751,-2.6532,0;1.4159,-.4298,0;-2.0044,-.212,0;-1.3846,.5728,0;-2.0869,.4903,0;1.9755,2.6615,0;2.9519,2.4455,0;-.214,-3.8179,0;-1.1474,-4.1768,0;3.807,6.6197,0;.1721,-5.0087,0;
Duplicates	ChEBI6360;ChEBI90275
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6360.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6360.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6360.sdf