CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189975 (104084)

Formula C₃₀H₄₄O₄

MW 468.68

InChIKey RIARKSMMKCXBML-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.12

logP 5.5768

PSA 66.76

MR 134.741

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.71422

PM7_Total_Energy_ev -5460.76305

PM7_Electronic_Energy_ev -59703.95055

PM7_Dipole_Debye 2.93916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.758

PM7_LUMO_Energy_ev 0.21

PM7_COSMO_Area_square_ang 425.92

PM7_COSMO_Volue_cubic_ang 591.11

PM7_Electron_Affinity_ev -0.21

PM7_Ionization_Energy_ev 8.758

PM7_Energy_Gap_ev 8.968

PM7_Global_Hardness_ev 4.484

PM7_Global_Softness_ev 0.22301516503122212

PM7_Chemical_Potential_ev -4.274

PM7_Electronigativity_ev 4.274

PM7_Back_Donation_Energy_ev -1.121

PM7_Electrophilicity_ev 2.0369174843889386

OPENEYE_Name (1~{S},2~{R},5~{S},6~{R},9~{R},10~{S},11~{S},14~{S},15~{R},21~{S})-11-hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.0^{2,19}.0^{5,18}.0^{6,15}.0^{9,14}]tetracosa-16,18-dien-22-one

SMILES C1=CC2C3(CCC(C(C3CCC2(C4(C1=C5CC6(C(=O)OC(C6)C5(CC4)C)C)C)C)(C)CO)O)C

Canonical_SMILES OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2C=CC2=C3[C@](CC[C@@]12C)(C)[C@H]1OC(=O)[C@@](C3)(C1)C)C)C

InChI 1/C30H44O4/c1-25-15-19-18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)23(16-25)34-24(25)33/h7-8,20-23,31-32H,9-17H2,1-6H3

InChI_3D 1S/C30H44O4/c1-25-15-19-18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)23(16-25)34-24(25)33/h7-8,20-23,31-32H,9-17H2,1-6H3/t20-,21-,22+,23+,25+,26-,27+,28-,29-,30-/m1/s1

AuxInfo 1/0/N:26,25,27,29,24,28,1,2,7,8,12,11,10,9,6,13,30,3,4,15,14,17,16,5,20,19,21,23,18,22,34,33,31,32/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;;s4;;;;s9;s7;s8;;s2;s7;s13;s8;s3s9;s4s10s16;s5s6s13;s12s14s15;s11s14s18;s15s17;s18;s19;s20;s21;s22;s23;s23;d5;s5s16;s17;s30;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s33;s34;/rC:;1,0,0;7.7321,7.6603,0;8.7321,7.6603,0;10.0411,10.3434,0;9.2321,8.5263,0;5.366,5.5622,0;3,3.4641,0;11.4502,11.6261,0;11.8569,10.7126,0;5.866,6.4282,0;2.5,2.5981,0;10.5411,8.8045,0;1.5,.866,0;4.866,4.6962,0;11.3501,9.3923,0;3.5,4.3301,0;7.2321,6.7942,0;12.2636,9.799,0;9.7321,9.3923,0;2,1.7321,0;6.366,7.2942,0;4,5.1962,0;8.0981,6.2942,0;13.8623,10.5108,0;8.8185,9.799,0;3.5155,.8571,0;4.8505,8.1692,0;4.5,6.0622,0;2.4845,6.0712,0;9.4533,11.1524,0;11.0411,10.3434,0;5.0155,3.4551,0;1.6184,6.5712,0;-.25,.433,0;1.25,-.433,0;8.799,8.7763,0;9.6651,8.2763,0;4.933,5.8122,0;5.799,5.3122,0;2.567,3.7141,0;3.433,3.2141,0;10.9934,11.4228,0;11.9069,11.8295,0;12.3137,10.916,0;11.4001,10.5092,0;5.433,6.6782,0;6.299,6.1782,0;2.067,2.8481,0;2.933,2.3481,0;10.8756,8.4329,0;10.2065,8.4329,0;1.067,1.116,0;5.299,4.4462,0;11.6001,8.9593,0;3.067,4.5801,0;8.3481,6.7272,0;7.8481,5.8612,0;8.5311,6.0442,0;13.659,10.9676,0;14.0657,10.0541,0;14.3191,10.7142,0;8.6151,9.3423,0;9.0219,10.2558,0;8.3617,10.0024,0;3.2655,.424,0;3.7655,1.2901,0;3.9486,.6071,0;4.6005,7.7362,0;5.1005,8.6022,0;4.4175,8.4192,0;4.067,6.3122,0;4.933,5.8122,0;4.75,6.4952,0;2.2345,5.6381,0;2.7345,6.5042,0;5.0155,2.9551,0;1.1854,6.3212,0;

Duplicates ChEBI189975

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189975.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189975.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189975.sdf

Formula	C₃₀H₄₄O₄
MW	468.68
InChIKey	RIARKSMMKCXBML-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.12
logP	5.5768
PSA	66.76
MR	134.741
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.71422
PM7_Total_Energy_ev	-5460.76305
PM7_Electronic_Energy_ev	-59703.95055
PM7_Dipole_Debye	2.93916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.758
PM7_LUMO_Energy_ev	0.21
PM7_COSMO_Area_square_ang	425.92
PM7_COSMO_Volue_cubic_ang	591.11
PM7_Electron_Affinity_ev	-0.21
PM7_Ionization_Energy_ev	8.758
PM7_Energy_Gap_ev	8.968
PM7_Global_Hardness_ev	4.484
PM7_Global_Softness_ev	0.22301516503122212
PM7_Chemical_Potential_ev	-4.274
PM7_Electronigativity_ev	4.274
PM7_Back_Donation_Energy_ev	-1.121
PM7_Electrophilicity_ev	2.0369174843889386
OPENEYE_Name	(1~{S},2~{R},5~{S},6~{R},9~{R},10~{S},11~{S},14~{S},15~{R},21~{S})-11-hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.0^{2,19}.0^{5,18}.0^{6,15}.0^{9,14}]tetracosa-16,18-dien-22-one
SMILES	C1=CC2C3(CCC(C(C3CCC2(C4(C1=C5CC6(C(=O)OC(C6)C5(CC4)C)C)C)C)(C)CO)O)C
Canonical_SMILES	OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2C=CC2=C3[C@](CC[C@@]12C)(C)[C@H]1OC(=O)[C@@](C3)(C1)C)C)C
InChI	1/C30H44O4/c1-25-15-19-18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)23(16-25)34-24(25)33/h7-8,20-23,31-32H,9-17H2,1-6H3
InChI_3D	1S/C30H44O4/c1-25-15-19-18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)23(16-25)34-24(25)33/h7-8,20-23,31-32H,9-17H2,1-6H3/t20-,21-,22+,23+,25+,26-,27+,28-,29-,30-/m1/s1
AuxInfo	1/0/N:26,25,27,29,24,28,1,2,7,8,12,11,10,9,6,13,30,3,4,15,14,17,16,5,20,19,21,23,18,22,34,33,31,32/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;;s4;;;;s9;s7;s8;;s2;s7;s13;s8;s3s9;s4s10s16;s5s6s13;s12s14s15;s11s14s18;s15s17;s18;s19;s20;s21;s22;s23;s23;d5;s5s16;s17;s30;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s33;s34;/rC:;1,0,0;7.7321,7.6603,0;8.7321,7.6603,0;10.0411,10.3434,0;9.2321,8.5263,0;5.366,5.5622,0;3,3.4641,0;11.4502,11.6261,0;11.8569,10.7126,0;5.866,6.4282,0;2.5,2.5981,0;10.5411,8.8045,0;1.5,.866,0;4.866,4.6962,0;11.3501,9.3923,0;3.5,4.3301,0;7.2321,6.7942,0;12.2636,9.799,0;9.7321,9.3923,0;2,1.7321,0;6.366,7.2942,0;4,5.1962,0;8.0981,6.2942,0;13.8623,10.5108,0;8.8185,9.799,0;3.5155,.8571,0;4.8505,8.1692,0;4.5,6.0622,0;2.4845,6.0712,0;9.4533,11.1524,0;11.0411,10.3434,0;5.0155,3.4551,0;1.6184,6.5712,0;-.25,.433,0;1.25,-.433,0;8.799,8.7763,0;9.6651,8.2763,0;4.933,5.8122,0;5.799,5.3122,0;2.567,3.7141,0;3.433,3.2141,0;10.9934,11.4228,0;11.9069,11.8295,0;12.3137,10.916,0;11.4001,10.5092,0;5.433,6.6782,0;6.299,6.1782,0;2.067,2.8481,0;2.933,2.3481,0;10.8756,8.4329,0;10.2065,8.4329,0;1.067,1.116,0;5.299,4.4462,0;11.6001,8.9593,0;3.067,4.5801,0;8.3481,6.7272,0;7.8481,5.8612,0;8.5311,6.0442,0;13.659,10.9676,0;14.0657,10.0541,0;14.3191,10.7142,0;8.6151,9.3423,0;9.0219,10.2558,0;8.3617,10.0024,0;3.2655,.424,0;3.7655,1.2901,0;3.9486,.6071,0;4.6005,7.7362,0;5.1005,8.6022,0;4.4175,8.4192,0;4.067,6.3122,0;4.933,5.8122,0;4.75,6.4952,0;2.2345,5.6381,0;2.7345,6.5042,0;5.0155,2.9551,0;1.1854,6.3212,0;
Duplicates	ChEBI189975
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189975.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189975.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189975.sdf