CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192016_s0 (105716)

Formula C₃₀H₄₈O₃

MW 456.71

InChIKey JGZVNQDYYGVIBP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.61

logP 6.7642

PSA 46.53

MR 134.825

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.12716

PM7_Total_Energy_ev -5220.0373

PM7_Electronic_Energy_ev -60131.04548

PM7_Dipole_Debye 5.73656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.941

PM7_LUMO_Energy_ev 1.323

PM7_COSMO_Area_square_ang 422.17

PM7_COSMO_Volue_cubic_ang 595.53

PM7_Electron_Affinity_ev -1.323

PM7_Ionization_Energy_ev 9.941

PM7_Energy_Gap_ev 11.264

PM7_Global_Hardness_ev 5.632

PM7_Global_Softness_ev 0.17755681818181818

PM7_Chemical_Potential_ev -4.309

PM7_Electronigativity_ev 4.309

PM7_Back_Donation_Energy_ev -1.408

PM7_Electrophilicity_ev 1.6483914240056818

OPENEYE_Name (1~{S},4~{R},5~{S},8~{R},10~{S},13~{S},14~{S},17~{S},18~{R},19~{S},20~{R})-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-23-one

SMILES C1(=O)C23CCC(C(C2C4(O1)CCC5C6(CCC(C(C6CCC5(C4(CC3)C)C)(C)C)O)C)C)C

Canonical_SMILES C[C@@H]1CC[C@@]23[C@@H]([C@H]1C)[C@]1(CC[C@@H]4[C@]([C@]1(CC2)C)(C)CC[C@@H]1[C@@]4(C)CC[C@@H](C1(C)C)O)OC3=O

InChI 1/C30H48O3/c1-18-8-14-29-17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,33-24(29)32)23(29)19(18)2/h18-23,31H,8-17H2,1-7H3

InChI_3D 1S/C30H48O3/c1-18-8-14-29-17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,33-24(29)32)23(29)19(18)2/h18-23,31H,8-17H2,1-7H3/t18-,19+,20+,21+,22+,23-,26-,27+,28-,29+,30+/m1/s1

AuxInfo 1/0/N:24,25,29,30,26,27,28,4,2,3,5,9,8,6,11,10,7,15,16,13,12,17,14,1,23,19,20,21,18,22,33,31,32/E:(3,4)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s2;s5;s7;s3;s3;s2;;s4;s14s15;s5;s1s6s7s14;s9s12s13;s8s12;s10s20;s11s14s21;s13s17;s15;s16;s19;s20;s21;s23;s23;d1;s1s22;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;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;s30;s33;/rC:;2.718,2.2136,0;3.0316,-.77,0;-1.3271,-2.3523,0;5.4586,.9934,0;-1.2226,-1.3578,0;-.5181,-.1376,0;1.909,1.6258,0;4.6496,.4056,0;.2909,.4502,0;2.2226,-1.3578,0;2.927,.2245,0;3.6315,1.8068,0;.5,-1.5388,0;-.5181,-2.9401,0;.3955,-2.5334,0;5.3541,1.9879,0;-.309,-.9511,0;3.7361,.8123,0;2.0135,.6313,0;1.2045,.0435,0;1.309,-.9511,0;4.4405,2.3946,0;.4605,-4.3909,0;1.393,-2.4636,0;4.5451,1.4001,0;2.118,-.3633,0;.3955,-.5443,0;3.1817,3.6103,0;5.4191,3.8454,0;-.5878,.809,0;1,0,0;7.0998,1.8658,0;2.3583,2.5609,0;2.9976,2.6281,0;3.5122,-.6322,0;3.2508,-1.2194,0;-1.5463,-2.8017,0;-1.8077,-2.2145,0;5.9393,1.1312,0;5.6778,.544,0;-1.7213,-1.3927,0;-1.3435,-.8726,0;-.9987,-.2754,0;-.7373,.3118,0;1.4283,1.488,0;1.6898,2.0752,0;5.0093,.0582,0;4.37,-.0089,0;-.0687,.7975,0;.5705,.8647,0;2.5822,-1.7051,0;1.943,-1.7723,0;2.8748,.7218,0;3.227,1.5129,0;.0432,-1.7422,0;-.8777,-3.2874,0;.5164,-3.0185,0;5.4751,2.473,0;.875,-4.1113,0;.046,-4.6705,0;.7401,-4.8054,0;1.3582,-1.9648,0;1.4279,-2.9624,0;1.8918,-2.4287,0;4.2512,1.8046,0;4.839,.9956,0;4.9496,1.694,0;1.6208,-.4155,0;2.1703,-.8605,0;2.6153,-.311,0;.6894,-.9488,0;.1016,-.1398,0;-.009,-.8382,0;2.8344,3.2506,0;3.529,3.9699,0;2.822,3.9576,0;5.0046,4.125,0;5.8337,3.5658,0;5.6987,4.26,0;7.3794,2.2803,0;

Duplicates ChEBI192016_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192016_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192016_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192016_s0.sdf

Formula	C₃₀H₄₈O₃
MW	456.71
InChIKey	JGZVNQDYYGVIBP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.61
logP	6.7642
PSA	46.53
MR	134.825
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.12716
PM7_Total_Energy_ev	-5220.0373
PM7_Electronic_Energy_ev	-60131.04548
PM7_Dipole_Debye	5.73656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.941
PM7_LUMO_Energy_ev	1.323
PM7_COSMO_Area_square_ang	422.17
PM7_COSMO_Volue_cubic_ang	595.53
PM7_Electron_Affinity_ev	-1.323
PM7_Ionization_Energy_ev	9.941
PM7_Energy_Gap_ev	11.264
PM7_Global_Hardness_ev	5.632
PM7_Global_Softness_ev	0.17755681818181818
PM7_Chemical_Potential_ev	-4.309
PM7_Electronigativity_ev	4.309
PM7_Back_Donation_Energy_ev	-1.408
PM7_Electrophilicity_ev	1.6483914240056818
OPENEYE_Name	(1~{S},4~{R},5~{S},8~{R},10~{S},13~{S},14~{S},17~{S},18~{R},19~{S},20~{R})-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-23-one
SMILES	C1(=O)C23CCC(C(C2C4(O1)CCC5C6(CCC(C(C6CCC5(C4(CC3)C)C)(C)C)O)C)C)C
Canonical_SMILES	C[C@@H]1CC[C@@]23[C@@H]([C@H]1C)[C@]1(CC[C@@H]4[C@]([C@]1(CC2)C)(C)CC[C@@H]1[C@@]4(C)CC[C@@H](C1(C)C)O)OC3=O
InChI	1/C30H48O3/c1-18-8-14-29-17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,33-24(29)32)23(29)19(18)2/h18-23,31H,8-17H2,1-7H3
InChI_3D	1S/C30H48O3/c1-18-8-14-29-17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,33-24(29)32)23(29)19(18)2/h18-23,31H,8-17H2,1-7H3/t18-,19+,20+,21+,22+,23-,26-,27+,28-,29+,30+/m1/s1
AuxInfo	1/0/N:24,25,29,30,26,27,28,4,2,3,5,9,8,6,11,10,7,15,16,13,12,17,14,1,23,19,20,21,18,22,33,31,32/E:(3,4)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s2;s5;s7;s3;s3;s2;;s4;s14s15;s5;s1s6s7s14;s9s12s13;s8s12;s10s20;s11s14s21;s13s17;s15;s16;s19;s20;s21;s23;s23;d1;s1s22;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;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;s30;s33;/rC:;2.718,2.2136,0;3.0316,-.77,0;-1.3271,-2.3523,0;5.4586,.9934,0;-1.2226,-1.3578,0;-.5181,-.1376,0;1.909,1.6258,0;4.6496,.4056,0;.2909,.4502,0;2.2226,-1.3578,0;2.927,.2245,0;3.6315,1.8068,0;.5,-1.5388,0;-.5181,-2.9401,0;.3955,-2.5334,0;5.3541,1.9879,0;-.309,-.9511,0;3.7361,.8123,0;2.0135,.6313,0;1.2045,.0435,0;1.309,-.9511,0;4.4405,2.3946,0;.4605,-4.3909,0;1.393,-2.4636,0;4.5451,1.4001,0;2.118,-.3633,0;.3955,-.5443,0;3.1817,3.6103,0;5.4191,3.8454,0;-.5878,.809,0;1,0,0;7.0998,1.8658,0;2.3583,2.5609,0;2.9976,2.6281,0;3.5122,-.6322,0;3.2508,-1.2194,0;-1.5463,-2.8017,0;-1.8077,-2.2145,0;5.9393,1.1312,0;5.6778,.544,0;-1.7213,-1.3927,0;-1.3435,-.8726,0;-.9987,-.2754,0;-.7373,.3118,0;1.4283,1.488,0;1.6898,2.0752,0;5.0093,.0582,0;4.37,-.0089,0;-.0687,.7975,0;.5705,.8647,0;2.5822,-1.7051,0;1.943,-1.7723,0;2.8748,.7218,0;3.227,1.5129,0;.0432,-1.7422,0;-.8777,-3.2874,0;.5164,-3.0185,0;5.4751,2.473,0;.875,-4.1113,0;.046,-4.6705,0;.7401,-4.8054,0;1.3582,-1.9648,0;1.4279,-2.9624,0;1.8918,-2.4287,0;4.2512,1.8046,0;4.839,.9956,0;4.9496,1.694,0;1.6208,-.4155,0;2.1703,-.8605,0;2.6153,-.311,0;.6894,-.9488,0;.1016,-.1398,0;-.009,-.8382,0;2.8344,3.2506,0;3.529,3.9699,0;2.822,3.9576,0;5.0046,4.125,0;5.8337,3.5658,0;5.6987,4.26,0;7.3794,2.2803,0;
Duplicates	ChEBI192016_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192016_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192016_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192016_s0.sdf