CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189821 (103966)

Formula C₃₀H₄₈O₃

MW 456.71

InChIKey IUXCCCANLLMMGX-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 2

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.56

logP 6.1285

PSA 49.69

MR 135.053

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.18477

PM7_Total_Energy_ev -5219.54831

PM7_Electronic_Energy_ev -59563.15022

PM7_Dipole_Debye 3.5395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.252

PM7_LUMO_Energy_ev 0.947

PM7_COSMO_Area_square_ang 426.91

PM7_COSMO_Volue_cubic_ang 594.97

PM7_Electron_Affinity_ev -0.947

PM7_Ionization_Energy_ev 9.252

PM7_Energy_Gap_ev 10.199

PM7_Global_Hardness_ev 5.0995

PM7_Global_Softness_ev 0.19609765663300324

PM7_Chemical_Potential_ev -4.1525

PM7_Electronigativity_ev 4.1525

PM7_Back_Donation_Energy_ev -1.274875

PM7_Electrophilicity_ev 1.6906810716736935

OPENEYE_Name (1~{S},2~{S},4~{S},5~{R},8~{R},10~{S},13~{S},14~{R},17~{S},18~{R})-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-15-ene-2,10-diol

SMILES C1=CC23C4CC(CCC4(CO2)C(CC3(C5(C1C6(CCC(C(C6CC5)(C)C)O)C)C)C)O)(C)C

Canonical_SMILES O[C@H]1C[C@@]2(C)[C@]3(C)CC[C@@H]4[C@]([C@H]3C=C[C@@]32[C@H]2[C@]1(CO3)CCC(C2)(C)C)(C)CC[C@@H](C4(C)C)O

InChI 1/C30H48O3/c1-24(2)14-15-29-18-33-30(21(29)16-24)13-9-20-26(5)11-10-22(31)25(3,4)19(26)8-12-27(20,6)28(30,7)17-23(29)32/h9,13,19-23,31-32H,8,10-12,14-18H2,1-7H3

InChI_3D 1S/C30H48O3/c1-24(2)14-15-29-18-33-30(21(29)16-24)13-9-20-26(5)11-10-22(31)25(3,4)19(26)8-12-27(20,6)28(30,7)17-23(29)32/h9,13,19-23,31-32H,8,10-12,14-18H2,1-7H3/t19-,20+,21+,22-,23-,26-,27+,28-,29+,30-/m0/s1

AuxInfo 1/0/N:27,28,29,30,24,25,26,3,1,4,7,6,2,8,5,9,10,11,13,12,14,15,16,22,23,19,20,21,18,17,32,33,31/E:(1,2)(3,4)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s4;s5;;;;s1;s3;s9;s4;s10;s2s14;s5s11s14s16;s7s12s13;s6s12;s10s17s20;s8s9;s13s15;s19;s20;s21;s22;s22;s23;s23;s11s17;s15;s16;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s32;s33;/rC:;-.5,.866,0;2.3833,-.6709,0;.376,-2.9004,0;-.1399,4.2923,0;2.0743,.2801,0;.0669,-1.9493,0;-1.118,4.5002,0;-1.4781,2.806,0;1.4563,2.1823,0;1.0827,2.9345,0;.4271,-.2551,0;1.7142,-1.4141,0;-.5,2.5981,0;1.3541,-3.1083,0;1.1473,3.1333,0;0,1.7321,0;.1691,3.3412,0;.7361,-1.2062,0;1.0962,.4881,0;.7872,1.4391,0;-1.7872,3.757,0;2.0232,-2.3651,0;1.0451,-2.1572,0;1.4052,-.463,0;-.191,1.647,0;-3.3323,2.9355,0;-2.8646,5.1361,0;2.9062,-1.8956,0;3.1006,-3.7441,0;.9781,1.94,0;.6985,-4.7308,0;2.8802,3.3769,0;-.25,-.433,0;-1,.866,0;2.8248,-.4362,0;2.6912,-1.0649,0;.3585,-3.4,0;-.1192,-2.9699,0;-.1224,4.792,0;.3552,4.3619,0;2.0918,.7798,0;2.5695,.3497,0;-.3745,-2.184,0;-.2409,-1.5553,0;-1.5421,4.7651,0;-.9307,4.9638,0;-1.4956,2.3063,0;-1.9733,2.7364,0;1.8978,2.417,0;1.7641,1.7882,0;1.2372,3.41,0;1.5718,2.8305,0;.2725,.2204,0;1.3797,-1.7856,0;-.6545,3.0736,0;1.7781,-3.3732,0;1.1647,3.633,0;.5696,-2.3117,0;1.5206,-2.0027,0;1.1996,-2.6327,0;.9297,-.6175,0;1.8807,-.3085,0;1.5597,-.9385,0;-.087,2.1361,0;-.2949,1.1579,0;-.6801,1.751,0;-3.0976,2.494,0;-3.5671,3.3769,0;-3.7738,2.7007,0;-2.4706,5.4439,0;-3.1724,5.5301,0;-3.2586,4.8282,0;2.6714,-1.4542,0;3.1409,-2.3371,0;3.3477,-1.6609,0;3.4946,-3.4363,0;2.7066,-4.052,0;3.4085,-4.1381,0;1.0064,-5.1248,0;3.0676,3.8405,0;

Duplicates ChEBI189821

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189821.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189821.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189821.sdf

Formula	C₃₀H₄₈O₃
MW	456.71
InChIKey	IUXCCCANLLMMGX-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	2
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.56
logP	6.1285
PSA	49.69
MR	135.053
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.18477
PM7_Total_Energy_ev	-5219.54831
PM7_Electronic_Energy_ev	-59563.15022
PM7_Dipole_Debye	3.5395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.252
PM7_LUMO_Energy_ev	0.947
PM7_COSMO_Area_square_ang	426.91
PM7_COSMO_Volue_cubic_ang	594.97
PM7_Electron_Affinity_ev	-0.947
PM7_Ionization_Energy_ev	9.252
PM7_Energy_Gap_ev	10.199
PM7_Global_Hardness_ev	5.0995
PM7_Global_Softness_ev	0.19609765663300324
PM7_Chemical_Potential_ev	-4.1525
PM7_Electronigativity_ev	4.1525
PM7_Back_Donation_Energy_ev	-1.274875
PM7_Electrophilicity_ev	1.6906810716736935
OPENEYE_Name	(1~{S},2~{S},4~{S},5~{R},8~{R},10~{S},13~{S},14~{R},17~{S},18~{R})-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-15-ene-2,10-diol
SMILES	C1=CC23C4CC(CCC4(CO2)C(CC3(C5(C1C6(CCC(C(C6CC5)(C)C)O)C)C)C)O)(C)C
Canonical_SMILES	O[C@H]1C[C@@]2(C)[C@]3(C)CC[C@@H]4[C@]([C@H]3C=C[C@@]32[C@H]2[C@]1(CO3)CCC(C2)(C)C)(C)CC[C@@H](C4(C)C)O
InChI	1/C30H48O3/c1-24(2)14-15-29-18-33-30(21(29)16-24)13-9-20-26(5)11-10-22(31)25(3,4)19(26)8-12-27(20,6)28(30,7)17-23(29)32/h9,13,19-23,31-32H,8,10-12,14-18H2,1-7H3
InChI_3D	1S/C30H48O3/c1-24(2)14-15-29-18-33-30(21(29)16-24)13-9-20-26(5)11-10-22(31)25(3,4)19(26)8-12-27(20,6)28(30,7)17-23(29)32/h9,13,19-23,31-32H,8,10-12,14-18H2,1-7H3/t19-,20+,21+,22-,23-,26-,27+,28-,29+,30-/m0/s1
AuxInfo	1/0/N:27,28,29,30,24,25,26,3,1,4,7,6,2,8,5,9,10,11,13,12,14,15,16,22,23,19,20,21,18,17,32,33,31/E:(1,2)(3,4)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s4;s5;;;;s1;s3;s9;s4;s10;s2s14;s5s11s14s16;s7s12s13;s6s12;s10s17s20;s8s9;s13s15;s19;s20;s21;s22;s22;s23;s23;s11s17;s15;s16;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s32;s33;/rC:;-.5,.866,0;2.3833,-.6709,0;.376,-2.9004,0;-.1399,4.2923,0;2.0743,.2801,0;.0669,-1.9493,0;-1.118,4.5002,0;-1.4781,2.806,0;1.4563,2.1823,0;1.0827,2.9345,0;.4271,-.2551,0;1.7142,-1.4141,0;-.5,2.5981,0;1.3541,-3.1083,0;1.1473,3.1333,0;0,1.7321,0;.1691,3.3412,0;.7361,-1.2062,0;1.0962,.4881,0;.7872,1.4391,0;-1.7872,3.757,0;2.0232,-2.3651,0;1.0451,-2.1572,0;1.4052,-.463,0;-.191,1.647,0;-3.3323,2.9355,0;-2.8646,5.1361,0;2.9062,-1.8956,0;3.1006,-3.7441,0;.9781,1.94,0;.6985,-4.7308,0;2.8802,3.3769,0;-.25,-.433,0;-1,.866,0;2.8248,-.4362,0;2.6912,-1.0649,0;.3585,-3.4,0;-.1192,-2.9699,0;-.1224,4.792,0;.3552,4.3619,0;2.0918,.7798,0;2.5695,.3497,0;-.3745,-2.184,0;-.2409,-1.5553,0;-1.5421,4.7651,0;-.9307,4.9638,0;-1.4956,2.3063,0;-1.9733,2.7364,0;1.8978,2.417,0;1.7641,1.7882,0;1.2372,3.41,0;1.5718,2.8305,0;.2725,.2204,0;1.3797,-1.7856,0;-.6545,3.0736,0;1.7781,-3.3732,0;1.1647,3.633,0;.5696,-2.3117,0;1.5206,-2.0027,0;1.1996,-2.6327,0;.9297,-.6175,0;1.8807,-.3085,0;1.5597,-.9385,0;-.087,2.1361,0;-.2949,1.1579,0;-.6801,1.751,0;-3.0976,2.494,0;-3.5671,3.3769,0;-3.7738,2.7007,0;-2.4706,5.4439,0;-3.1724,5.5301,0;-3.2586,4.8282,0;2.6714,-1.4542,0;3.1409,-2.3371,0;3.3477,-1.6609,0;3.4946,-3.4363,0;2.7066,-4.052,0;3.4085,-4.1381,0;1.0064,-5.1248,0;3.0676,3.8405,0;
Duplicates	ChEBI189821
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189821.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189821.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189821.sdf