CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181993_s0 (97307)

Formula C₃₀H₄₆O₃

MW 454.69

InChIKey UVBLDLGZDSGCSN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 84

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 7.13

logP 6.5402

PSA 46.53

MR 134.351

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.39739

PM7_Total_Energy_ev -5192.57841

PM7_Electronic_Energy_ev -59186.43606

PM7_Dipole_Debye 4.02026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.688

PM7_LUMO_Energy_ev 0.698

PM7_COSMO_Area_square_ang 416.48

PM7_COSMO_Volue_cubic_ang 589.05

PM7_Electron_Affinity_ev -0.698

PM7_Ionization_Energy_ev 9.688

PM7_Energy_Gap_ev 10.386

PM7_Global_Hardness_ev 5.193

PM7_Global_Softness_ev 0.19256691700365877

PM7_Chemical_Potential_ev -4.495

PM7_Electronigativity_ev 4.495

PM7_Back_Donation_Energy_ev -1.29825

PM7_Electrophilicity_ev 1.9454096861159254

OPENEYE_Name (1~{R},4~{S},5~{R},8~{S},10~{S},13~{S},14~{R},17~{R},18~{R},19~{S},20~{S})-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}]tetracos-15-en-23-one

SMILES C1=CC23C4C(C(CCC4(C(=O)O2)CCC3(C5(C1C6(CCC(C(C6CC5)(C)C)O)C)C)C)C)C

Canonical_SMILES C[C@H]1CC[C@]23[C@@H]([C@H]1C)[C@@]1(C=C[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/C30H46O3/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/h10,15,18-23,31H,8-9,11-14,16-17H2,1-7H3

InChI_3D 1S/C30H46O3/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/h10,15,18-23,31H,8-9,11-14,16-17H2,1-7H3/t18-,19-,20+,21+,22-,23+,26-,27+,28-,29+,30+/m0/s1

AuxInfo 1/0/N:24,25,29,30,26,27,28,5,4,1,6,10,9,7,2,11,8,15,16,13,12,17,14,3,23,20,21,22,19,18,33,31,32/E:(3,4)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s5;;s4;s6;s8;s1;s4;;s5;s14s15;s6;s2s14;s3s7s8s14;s10s12s13;s9s12;s11s18s21;s13s17;s15;s16;s20;s21;s22;s23;s23;d3;s3s18;s17;s1;s2;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:;-.5,-.866,0;-1.5827,-1.3956,0;-.9112,-6.9375,0;-1.118,-.696,0;2.0232,-7.5613,0;-1.7872,-1.4391,0;-2.1473,-3.1333,0;-1.2202,-5.9865,0;1.7142,-6.6102,0;-1.8383,-4.0844,0;.427,-5.4512,0;.0669,-7.1454,0;-.5,-2.5981,0;-.1399,-.9039,0;.1691,-1.8549,0;1.3541,-8.3044,0;0,-1.7321,0;-1.4781,-2.3902,0;.7361,-6.4023,0;-.5511,-5.2433,0;-.8601,-4.2923,0;.376,-8.0965,0;1.5931,-.6603,0;.7848,-2.6429,0;1.907,-5.1018,0;.6199,-3.9428,0;-1.1691,-3.3412,0;.3149,-9.8454,0;-.6143,-8.2357,0;-2.4487,-.8956,0;-.6691,-.9889,0;2.8382,-9.2318,0;-.25,.433,0;-1,-.866,0;-.9287,-7.4372,0;-1.4063,-7.0071,0;-1.5421,-.431,0;-.9307,-.2324,0;2.4647,-7.3265,0;2.3311,-7.9553,0;-2.2286,-1.6738,0;-2.095,-1.0451,0;-2.5888,-3.368,0;-2.4551,-2.7393,0;-1.6617,-6.2212,0;-1.5281,-5.5925,0;1.7317,-6.1105,0;2.2093,-6.5406,0;-1.8557,-4.5841,0;-2.3334,-4.154,0;.0925,-5.8228,0;.556,-7.2494,0;-.7034,-2.1413,0;-.1224,-.4042,0;.6106,-1.6202,0;1.1668,-8.768,0;1.6627,-1.1555,0;1.5235,-.1652,0;2.0882,-.5907,0;.3908,-2.9508,0;1.0926,-3.0369,0;1.1788,-2.3351,0;1.5355,-4.7672,0;2.2416,-4.7302,0;2.2786,-5.4364,0;.2483,-3.6083,0;.9915,-4.2774,0;.9544,-3.5713,0;-1.6447,-3.4957,0;-.6936,-3.1867,0;-1.3236,-2.8657,0;.8146,-9.8629,0;-.1848,-9.828,0;.2974,-10.3451,0;-.5447,-8.7308,0;-.6839,-7.7405,0;-1.1095,-8.3053,0;2.8207,-9.7315,0;

Duplicates ChEBI181993_s0;ChEBI182601_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181993_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181993_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181993_s0.sdf

Formula	C₃₀H₄₆O₃
MW	454.69
InChIKey	UVBLDLGZDSGCSN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	84
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	7.13
logP	6.5402
PSA	46.53
MR	134.351
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.39739
PM7_Total_Energy_ev	-5192.57841
PM7_Electronic_Energy_ev	-59186.43606
PM7_Dipole_Debye	4.02026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.688
PM7_LUMO_Energy_ev	0.698
PM7_COSMO_Area_square_ang	416.48
PM7_COSMO_Volue_cubic_ang	589.05
PM7_Electron_Affinity_ev	-0.698
PM7_Ionization_Energy_ev	9.688
PM7_Energy_Gap_ev	10.386
PM7_Global_Hardness_ev	5.193
PM7_Global_Softness_ev	0.19256691700365877
PM7_Chemical_Potential_ev	-4.495
PM7_Electronigativity_ev	4.495
PM7_Back_Donation_Energy_ev	-1.29825
PM7_Electrophilicity_ev	1.9454096861159254
OPENEYE_Name	(1~{R},4~{S},5~{R},8~{S},10~{S},13~{S},14~{R},17~{R},18~{R},19~{S},20~{S})-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}]tetracos-15-en-23-one
SMILES	C1=CC23C4C(C(CCC4(C(=O)O2)CCC3(C5(C1C6(CCC(C(C6CC5)(C)C)O)C)C)C)C)C
Canonical_SMILES	C[C@H]1CC[C@]23[C@@H]([C@H]1C)[C@@]1(C=C[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/C30H46O3/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/h10,15,18-23,31H,8-9,11-14,16-17H2,1-7H3
InChI_3D	1S/C30H46O3/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/h10,15,18-23,31H,8-9,11-14,16-17H2,1-7H3/t18-,19-,20+,21+,22-,23+,26-,27+,28-,29+,30+/m0/s1
AuxInfo	1/0/N:24,25,29,30,26,27,28,5,4,1,6,10,9,7,2,11,8,15,16,13,12,17,14,3,23,20,21,22,19,18,33,31,32/E:(3,4)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s5;;s4;s6;s8;s1;s4;;s5;s14s15;s6;s2s14;s3s7s8s14;s10s12s13;s9s12;s11s18s21;s13s17;s15;s16;s20;s21;s22;s23;s23;d3;s3s18;s17;s1;s2;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:;-.5,-.866,0;-1.5827,-1.3956,0;-.9112,-6.9375,0;-1.118,-.696,0;2.0232,-7.5613,0;-1.7872,-1.4391,0;-2.1473,-3.1333,0;-1.2202,-5.9865,0;1.7142,-6.6102,0;-1.8383,-4.0844,0;.427,-5.4512,0;.0669,-7.1454,0;-.5,-2.5981,0;-.1399,-.9039,0;.1691,-1.8549,0;1.3541,-8.3044,0;0,-1.7321,0;-1.4781,-2.3902,0;.7361,-6.4023,0;-.5511,-5.2433,0;-.8601,-4.2923,0;.376,-8.0965,0;1.5931,-.6603,0;.7848,-2.6429,0;1.907,-5.1018,0;.6199,-3.9428,0;-1.1691,-3.3412,0;.3149,-9.8454,0;-.6143,-8.2357,0;-2.4487,-.8956,0;-.6691,-.9889,0;2.8382,-9.2318,0;-.25,.433,0;-1,-.866,0;-.9287,-7.4372,0;-1.4063,-7.0071,0;-1.5421,-.431,0;-.9307,-.2324,0;2.4647,-7.3265,0;2.3311,-7.9553,0;-2.2286,-1.6738,0;-2.095,-1.0451,0;-2.5888,-3.368,0;-2.4551,-2.7393,0;-1.6617,-6.2212,0;-1.5281,-5.5925,0;1.7317,-6.1105,0;2.2093,-6.5406,0;-1.8557,-4.5841,0;-2.3334,-4.154,0;.0925,-5.8228,0;.556,-7.2494,0;-.7034,-2.1413,0;-.1224,-.4042,0;.6106,-1.6202,0;1.1668,-8.768,0;1.6627,-1.1555,0;1.5235,-.1652,0;2.0882,-.5907,0;.3908,-2.9508,0;1.0926,-3.0369,0;1.1788,-2.3351,0;1.5355,-4.7672,0;2.2416,-4.7302,0;2.2786,-5.4364,0;.2483,-3.6083,0;.9915,-4.2774,0;.9544,-3.5713,0;-1.6447,-3.4957,0;-.6936,-3.1867,0;-1.3236,-2.8657,0;.8146,-9.8629,0;-.1848,-9.828,0;.2974,-10.3451,0;-.5447,-8.7308,0;-.6839,-7.7405,0;-1.1095,-8.3053,0;2.8207,-9.7315,0;
Duplicates	ChEBI181993_s0;ChEBI182601_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181993_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181993_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181993_s0.sdf