CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31272 (9260)

Formula C₂₃H₂₈O₇

MW 416.47

InChIKey ZWRRJEICIPUPHZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 2

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 3.86

logP 3.6024

PSA 75.61

MR 112.155

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.70362

PM7_Total_Energy_ev -5267.9435

PM7_Electronic_Energy_ev -48518.29578

PM7_Dipole_Debye 3.01203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.586

PM7_LUMO_Energy_ev -0.074

PM7_COSMO_Area_square_ang 384.72

PM7_COSMO_Volue_cubic_ang 494.38

PM7_Electron_Affinity_ev 0.074

PM7_Ionization_Energy_ev 8.586

PM7_Energy_Gap_ev 8.512

PM7_Global_Hardness_ev 4.256

PM7_Global_Softness_ev 0.2349624060150376

PM7_Chemical_Potential_ev -4.33

PM7_Electronigativity_ev 4.33

PM7_Back_Donation_Energy_ev -1.064

PM7_Electrophilicity_ev 2.202643327067669

OPENEYE_Name (9~{R},10~{R})-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol

SMILES c1c2c(c(c3c1OCO3)OC)-c4c(cc(c(c4OC)OC)OC)CC(C(C2)C)(C)O

Canonical_SMILES COc1cc2C[C@@](C)(O)[C@H](C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1

InChI 1/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3

InChI_3D 1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23-/m1/s1

AuxInfo 1/0/N:18,19,20,23,22,21,13,1,2,14,15,16,5,6,9,7,3,4,12,8,11,10,17,26,27,30,29,28,24,25/rA:58cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;d1s3;d2s4;s1;d7;s2;d3s8;d4;d9s11;s5;s6;;s13;s14s16;s16;s17;;;;;s7s15;s8s15;s17;s9s20;s10s21;s11s22;s12s23;s1;s2;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;/rC:;-1.1248,-4.198,0;0,-1.7321,0;-.2588,-2.698,0;-.5,-.866,0;-1.1248,-3.198,0;1,0,0;1.5,-.866,0;-.2588,-4.698,0;1,-1.7321,0;.6072,-3.198,0;.6072,-4.198,0;-1.4659,-.6072,0;-2.0908,-2.9392,0;2.5827,.3364,0;-2.332,-1.1072,0;-2.5908,-2.0731,0;-2.7849,.5832,0;-3.8282,-3.3106,0;-1.1248,-6.198,0;2.875,-3.2476,0;1.4732,-1.698,0;1.4732,-5.698,0;1.6691,.7431,0;2.4781,-.6581,0;-4.1063,-1.1981,0;-.2588,-5.698,0;1.875,-3.2476,0;1.4732,-2.698,0;1.4732,-4.698,0;-.25,.433,0;-1.5579,-4.448,0;-1.8195,-.2537,0;-1.2159,-.1742,0;-2.0908,-3.4392,0;-2.5737,-3.0686,0;2.7372,.8119,0;3.0717,.2325,0;-2.832,-1.1072,0;-2.3019,.7126,0;-2.9143,1.0661,0;-3.2678,.4538,0;-3.4747,-3.6641,0;-4.1818,-2.957,0;-4.1818,-3.6641,0;-1.3748,-5.765,0;-1.5579,-6.448,0;-.8748,-6.631,0;2.875,-2.7476,0;2.875,-3.7476,0;3.375,-3.2476,0;.9732,-1.698,0;1.9732,-1.698,0;1.4732,-1.198,0;.9732,-5.698,0;1.9732,-5.698,0;1.4732,-6.198,0;-4.5393,-1.4481,0;

Duplicates ChEBI31272

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31272.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31272.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31272.sdf

Formula	C₂₃H₂₈O₇
MW	416.47
InChIKey	ZWRRJEICIPUPHZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	2
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	3.86
logP	3.6024
PSA	75.61
MR	112.155
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.70362
PM7_Total_Energy_ev	-5267.9435
PM7_Electronic_Energy_ev	-48518.29578
PM7_Dipole_Debye	3.01203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.586
PM7_LUMO_Energy_ev	-0.074
PM7_COSMO_Area_square_ang	384.72
PM7_COSMO_Volue_cubic_ang	494.38
PM7_Electron_Affinity_ev	0.074
PM7_Ionization_Energy_ev	8.586
PM7_Energy_Gap_ev	8.512
PM7_Global_Hardness_ev	4.256
PM7_Global_Softness_ev	0.2349624060150376
PM7_Chemical_Potential_ev	-4.33
PM7_Electronigativity_ev	4.33
PM7_Back_Donation_Energy_ev	-1.064
PM7_Electrophilicity_ev	2.202643327067669
OPENEYE_Name	(9~{R},10~{R})-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol
SMILES	c1c2c(c(c3c1OCO3)OC)-c4c(cc(c(c4OC)OC)OC)CC(C(C2)C)(C)O
Canonical_SMILES	COc1cc2C[C@@](C)(O)[C@H](C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1
InChI	1/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3
InChI_3D	1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23-/m1/s1
AuxInfo	1/0/N:18,19,20,23,22,21,13,1,2,14,15,16,5,6,9,7,3,4,12,8,11,10,17,26,27,30,29,28,24,25/rA:58cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;d1s3;d2s4;s1;d7;s2;d3s8;d4;d9s11;s5;s6;;s13;s14s16;s16;s17;;;;;s7s15;s8s15;s17;s9s20;s10s21;s11s22;s12s23;s1;s2;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;/rC:;-1.1248,-4.198,0;0,-1.7321,0;-.2588,-2.698,0;-.5,-.866,0;-1.1248,-3.198,0;1,0,0;1.5,-.866,0;-.2588,-4.698,0;1,-1.7321,0;.6072,-3.198,0;.6072,-4.198,0;-1.4659,-.6072,0;-2.0908,-2.9392,0;2.5827,.3364,0;-2.332,-1.1072,0;-2.5908,-2.0731,0;-2.7849,.5832,0;-3.8282,-3.3106,0;-1.1248,-6.198,0;2.875,-3.2476,0;1.4732,-1.698,0;1.4732,-5.698,0;1.6691,.7431,0;2.4781,-.6581,0;-4.1063,-1.1981,0;-.2588,-5.698,0;1.875,-3.2476,0;1.4732,-2.698,0;1.4732,-4.698,0;-.25,.433,0;-1.5579,-4.448,0;-1.8195,-.2537,0;-1.2159,-.1742,0;-2.0908,-3.4392,0;-2.5737,-3.0686,0;2.7372,.8119,0;3.0717,.2325,0;-2.832,-1.1072,0;-2.3019,.7126,0;-2.9143,1.0661,0;-3.2678,.4538,0;-3.4747,-3.6641,0;-4.1818,-2.957,0;-4.1818,-3.6641,0;-1.3748,-5.765,0;-1.5579,-6.448,0;-.8748,-6.631,0;2.875,-2.7476,0;2.875,-3.7476,0;3.375,-3.2476,0;.9732,-1.698,0;1.9732,-1.698,0;1.4732,-1.198,0;.9732,-5.698,0;1.9732,-5.698,0;1.4732,-6.198,0;-4.5393,-1.4481,0;
Duplicates	ChEBI31272
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31272.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31272.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31272.sdf