CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191807 (105558)

Formula C₂₅H₃₂O₅

MW 412.52

InChIKey JCUWKPURUZEBFJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 4.7892

PSA 61.83

MR 114.549

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.8884

PM7_Total_Energy_ev -4979.81745

PM7_Electronic_Energy_ev -47946.2599

PM7_Dipole_Debye 6.31853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.303

PM7_LUMO_Energy_ev -0.536

PM7_COSMO_Area_square_ang 382.37

PM7_COSMO_Volue_cubic_ang 499.66

PM7_Electron_Affinity_ev 0.536

PM7_Ionization_Energy_ev 9.303

PM7_Energy_Gap_ev 8.767

PM7_Global_Hardness_ev 4.3835

PM7_Global_Softness_ev 0.22812820805292575

PM7_Chemical_Potential_ev -4.9195

PM7_Electronigativity_ev 4.9195

PM7_Back_Donation_Energy_ev -1.095875

PM7_Electrophilicity_ev 2.760520160830387

OPENEYE_Name (1~{S},13~{R},14~{S},19~{R})-10-methoxy-1,4,14,18,18-pentamethyl-2,7-dioxapentacyclo[11.8.0.0^{3,11}.0^{5,9}.0^{14,19}]henicosa-3,5(9),10-triene-8,17-dione

SMILES c12c(c(c3c(c1OC)CC4C5(CCC(=O)C(C5CCC4(O3)C)(C)C)C)C)COC2=O

Canonical_SMILES COc1c2C[C@H]3[C@](Oc2c(c2c1C(=O)OC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C

InChI 1/C25H32O5/c1-13-15-12-29-22(27)19(15)21(28-6)14-11-17-24(4)9-8-18(26)23(2,3)16(24)7-10-25(17,5)30-20(13)14/h16-17H,7-12H2,1-6H3

InChI_3D 1S/C25H32O5/c1-13-15-12-29-22(27)19(15)21(28-6)14-11-17-24(4)9-8-18(26)23(2,3)16(24)7-10-25(17,5)30-20(13)14/h16-17H,7-12H2,1-6H3/t16-,17+,24-,25-/m0/s1

AuxInfo 1/0/N:20,21,22,23,24,25,13,11,12,14,9,10,4,3,2,16,15,8,1,5,6,7,17,18,19,27,26,30,29,28/E:(2,3)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s3d4;s1d3;s1;;s3;s2;s8;s11;;s13;s9;s13;s8s16;s12s15s16;s14s15;s4;s17;s17;s18;s19;;d7;d8;s5s19;s7s10;s6s25;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:-6.0929,-1.5264,0;-6.0949,-2.5357,0;-4.3519,-1.523,0;-5.2233,-3.0399,0;-4.3529,-2.5357,0;-5.2242,-1.0235,0;-6.971,-1.0157,0;;-3.4808,-1.0174,0;-7.8388,-2.5379,0;-.8785,.4969,0;-1.7411,-.012,0;-.8537,-2.529,0;-1.7303,-3.0355,0;-2.605,-1.5178,0;-.8611,-1.5112,0;.005,-1.0052,0;-1.7339,-1.012,0;-2.6058,-2.5306,0;-5.223,-4.0399,0;1.7269,-.6927,0;.6119,-2.6466,0;-1.7306,-2.012,0;-2.6003,-4.2806,0;-4.3635,1.2285,0;-6.9736,-.0157,0;.8626,.506,0;-3.4777,-3.0407,0;-7.8388,-1.5264,0;-5.2283,.7265,0;-3.8034,-.6354,0;-3.1609,-.6332,0;-7.8384,-3.0379,0;-8.3388,-2.5381,0;-1.2034,.8769,0;-.5606,.8828,0;-2.2328,-.1027,0;-1.9162,.4563,0;-.3617,-2.4397,0;-.6814,-2.9984,0;-1.4088,-3.4184,0;-2.0515,-3.4187,0;-3.0375,-1.7686,0;-.8634,-1.0112,0;-4.723,-4.0398,0;-5.723,-4.04,0;-5.2229,-4.5399,0;1.8162,-1.1846,0;1.6376,-.2007,0;2.2188,-.6034,0;1.0809,-2.4732,0;.7853,-3.1156,0;.1429,-2.82,0;-1.2306,-2.0104,0;-2.2306,-2.0136,0;-1.729,-2.512,0;-2.1003,-4.279,0;-3.1003,-4.2822,0;-2.5988,-4.7806,0;-4.1125,.7961,0;-4.6145,1.661,0;-3.9311,1.4796,0;

Duplicates ChEBI191807

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191807.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191807.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191807.sdf

Formula	C₂₅H₃₂O₅
MW	412.52
InChIKey	JCUWKPURUZEBFJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	4.7892
PSA	61.83
MR	114.549
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.8884
PM7_Total_Energy_ev	-4979.81745
PM7_Electronic_Energy_ev	-47946.2599
PM7_Dipole_Debye	6.31853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.303
PM7_LUMO_Energy_ev	-0.536
PM7_COSMO_Area_square_ang	382.37
PM7_COSMO_Volue_cubic_ang	499.66
PM7_Electron_Affinity_ev	0.536
PM7_Ionization_Energy_ev	9.303
PM7_Energy_Gap_ev	8.767
PM7_Global_Hardness_ev	4.3835
PM7_Global_Softness_ev	0.22812820805292575
PM7_Chemical_Potential_ev	-4.9195
PM7_Electronigativity_ev	4.9195
PM7_Back_Donation_Energy_ev	-1.095875
PM7_Electrophilicity_ev	2.760520160830387
OPENEYE_Name	(1~{S},13~{R},14~{S},19~{R})-10-methoxy-1,4,14,18,18-pentamethyl-2,7-dioxapentacyclo[11.8.0.0^{3,11}.0^{5,9}.0^{14,19}]henicosa-3,5(9),10-triene-8,17-dione
SMILES	c12c(c(c3c(c1OC)CC4C5(CCC(=O)C(C5CCC4(O3)C)(C)C)C)C)COC2=O
Canonical_SMILES	COc1c2C[C@H]3[C@](Oc2c(c2c1C(=O)OC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C
InChI	1/C25H32O5/c1-13-15-12-29-22(27)19(15)21(28-6)14-11-17-24(4)9-8-18(26)23(2,3)16(24)7-10-25(17,5)30-20(13)14/h16-17H,7-12H2,1-6H3
InChI_3D	1S/C25H32O5/c1-13-15-12-29-22(27)19(15)21(28-6)14-11-17-24(4)9-8-18(26)23(2,3)16(24)7-10-25(17,5)30-20(13)14/h16-17H,7-12H2,1-6H3/t16-,17+,24-,25-/m0/s1
AuxInfo	1/0/N:20,21,22,23,24,25,13,11,12,14,9,10,4,3,2,16,15,8,1,5,6,7,17,18,19,27,26,30,29,28/E:(2,3)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s3d4;s1d3;s1;;s3;s2;s8;s11;;s13;s9;s13;s8s16;s12s15s16;s14s15;s4;s17;s17;s18;s19;;d7;d8;s5s19;s7s10;s6s25;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:-6.0929,-1.5264,0;-6.0949,-2.5357,0;-4.3519,-1.523,0;-5.2233,-3.0399,0;-4.3529,-2.5357,0;-5.2242,-1.0235,0;-6.971,-1.0157,0;;-3.4808,-1.0174,0;-7.8388,-2.5379,0;-.8785,.4969,0;-1.7411,-.012,0;-.8537,-2.529,0;-1.7303,-3.0355,0;-2.605,-1.5178,0;-.8611,-1.5112,0;.005,-1.0052,0;-1.7339,-1.012,0;-2.6058,-2.5306,0;-5.223,-4.0399,0;1.7269,-.6927,0;.6119,-2.6466,0;-1.7306,-2.012,0;-2.6003,-4.2806,0;-4.3635,1.2285,0;-6.9736,-.0157,0;.8626,.506,0;-3.4777,-3.0407,0;-7.8388,-1.5264,0;-5.2283,.7265,0;-3.8034,-.6354,0;-3.1609,-.6332,0;-7.8384,-3.0379,0;-8.3388,-2.5381,0;-1.2034,.8769,0;-.5606,.8828,0;-2.2328,-.1027,0;-1.9162,.4563,0;-.3617,-2.4397,0;-.6814,-2.9984,0;-1.4088,-3.4184,0;-2.0515,-3.4187,0;-3.0375,-1.7686,0;-.8634,-1.0112,0;-4.723,-4.0398,0;-5.723,-4.04,0;-5.2229,-4.5399,0;1.8162,-1.1846,0;1.6376,-.2007,0;2.2188,-.6034,0;1.0809,-2.4732,0;.7853,-3.1156,0;.1429,-2.82,0;-1.2306,-2.0104,0;-2.2306,-2.0136,0;-1.729,-2.512,0;-2.1003,-4.279,0;-3.1003,-4.2822,0;-2.5988,-4.7806,0;-4.1125,.7961,0;-4.6145,1.661,0;-3.9311,1.4796,0;
Duplicates	ChEBI191807
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191807.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191807.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191807.sdf