CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181208_s0 (96847)

Formula C₃₃H₄₄O₆

MW 536.71

InChIKey SAOOBRUHTPONGX-ACIDLTHQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.21

logP 7.0833

PSA 89.9

MR 152.163

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.12761

PM7_Total_Energy_ev -6420.62015

PM7_Electronic_Energy_ev -69950.98355

PM7_Dipole_Debye 1.60757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.96

PM7_LUMO_Energy_ev 0.086

PM7_COSMO_Area_square_ang 506.99

PM7_COSMO_Volue_cubic_ang 678.32

PM7_Electron_Affinity_ev -0.086

PM7_Ionization_Energy_ev 8.96

PM7_Energy_Gap_ev 9.046

PM7_Global_Hardness_ev 4.523

PM7_Global_Softness_ev 0.22109219544550077

PM7_Chemical_Potential_ev -4.437

PM7_Electronigativity_ev 4.437

PM7_Back_Donation_Energy_ev -1.13075

PM7_Electrophilicity_ev 2.1763175989387573

OPENEYE_Name (2~{R},4~{a}~{R},6~{a}~{R},6~{a}~{S},14~{a}~{R},14~{b}~{S})-10,11-diacetoxy-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-3,4,5,6,8,13,14,14~{b}-octahydro-1~{H}-picene-2-carboxylic acid

SMILES c1c2c(c(c(c1OC(=O)C)OC(=O)C)C)CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C(=O)O)C)C)C)C)C

Canonical_SMILES CC(=O)Oc1cc2c(c(c1OC(=O)C)C)CC=C1[C@]2(C)CC[C@]2([C@]1(C)CC[C@]1([C@@H]2C[C@@](C)(CC1)C(=O)O)C)C

InChI 1/C33H44O6/c1-19-22-9-10-25-31(6,23(22)17-24(38-20(2)34)27(19)39-21(3)35)14-16-33(8)26-18-30(5,28(36)37)12-11-29(26,4)13-15-32(25,33)7/h10,17,26H,9,11-16,18H2,1-8H3,(H,36,37)/f/h36H

InChI_3D 1S/C33H44O6/c1-19-22-9-10-25-31(6,23(22)17-24(38-20(2)34)27(19)39-21(3)35)14-16-33(8)26-18-30(5,28(36)37)12-11-29(26,4)13-15-32(25,33)7/h10,17,26H,9,11-16,18H2,1-8H3,(H,36,37)/t26-,29-,30+,31+,32+,33+/m0/s1

AuxInfo 1/1/N:26,27,28,32,31,29,30,33,12,7,18,15,17,13,14,16,1,19,4,10,11,3,2,5,8,20,6,9,24,23,21,22,25,35,36,34,37,38,39/E:(36,37)/F:26,27,28,32,31,29,30,33,12,7,18,15,17,13,14,16,1,19,4,10,11,3,2,5,8,20,6,9,24,23,21,22,25,35,36,37,34,38,39/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;s4d5;;d7;;;;s3s7;;;;s13;s14;s15;;s19;s2s8s13;s8s14;s9s15s19;s17s18s20;s16s20s22;s4;s10;s11;s21;s22;s23;s24;s25;d9;d10;d11;s9;s5s10;s6s11;s1;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s37;/rC:.8832,1.536,0;1.7692,1.0293,0;1.7702,.0051,0;.8855,-.5114,0;.0015,1.0247,0;;3.5418,.0098,0;3.5317,1.0396,0;7.2253,5.9448,0;-1.7306,1.0243,0;-1.517,-1.8738,0;2.6562,-.5039,0;2.6401,2.5522,0;5.281,1.0517,0;6.9982,4.0965,0;3.5105,3.0678,0;6.1565,1.5628,0;7.0072,3.0915,0;5.2574,4.0777,0;5.2686,3.0777,0;2.6493,1.5422,0;4.4023,1.5534,0;6.1179,4.5898,0;6.1432,2.582,0;4.3987,2.5674,0;.8879,-1.5114,0;-2.5967,1.5241,0;-2.3835,-2.3731,0;3.5116,2.0487,0;5.2662,2.057,0;4.9756,5.9155,0;7.6684,1.7239,0;4.3834,4.3173,0;8.2123,5.784,0;-1.7303,.0243,0;-.6514,-2.3745,0;6.8711,6.88,0;-.8646,1.5245,0;-1.5162,-.8738,0;.8817,2.036,0;3.9763,-.2376,0;2.9784,-.8863,0;2.3356,-.8876,0;2.1486,2.4606,0;2.4642,3.0202,0;5.6042,.6702,0;4.9615,.6671,0;7.1638,4.5683,0;7.4915,4.0147,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;7.4988,3.1828,0;7.1825,2.6232,0;4.7661,3.985,0;5.0805,4.5454,0;5.6992,3.3318,0;1.3878,-1.5102,0;.3879,-1.5126,0;.889,-2.0114,0;-2.8466,1.091,0;-2.3468,1.9572,0;-3.0298,1.774,0;-2.1338,-2.8063,0;-2.6331,-1.9399,0;-2.8167,-2.6228,0;3.2583,2.4798,0;3.7648,1.6175,0;3.9427,2.3019,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;5.3544,6.2419,0;4.5968,5.5892,0;4.6492,6.2943,0;7.4232,1.2882,0;7.9136,2.1597,0;8.1042,1.4788,0;3.8834,4.313,0;4.8834,4.3217,0;4.3791,4.8173,0;7.1876,7.2672,0;

Duplicates ChEBI181208_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181208_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181208_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181208_s0.sdf

Formula	C₃₃H₄₄O₆
MW	536.71
InChIKey	SAOOBRUHTPONGX-ACIDLTHQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.21
logP	7.0833
PSA	89.9
MR	152.163
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.12761
PM7_Total_Energy_ev	-6420.62015
PM7_Electronic_Energy_ev	-69950.98355
PM7_Dipole_Debye	1.60757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.96
PM7_LUMO_Energy_ev	0.086
PM7_COSMO_Area_square_ang	506.99
PM7_COSMO_Volue_cubic_ang	678.32
PM7_Electron_Affinity_ev	-0.086
PM7_Ionization_Energy_ev	8.96
PM7_Energy_Gap_ev	9.046
PM7_Global_Hardness_ev	4.523
PM7_Global_Softness_ev	0.22109219544550077
PM7_Chemical_Potential_ev	-4.437
PM7_Electronigativity_ev	4.437
PM7_Back_Donation_Energy_ev	-1.13075
PM7_Electrophilicity_ev	2.1763175989387573
OPENEYE_Name	(2~{R},4~{a}~{R},6~{a}~{R},6~{a}~{S},14~{a}~{R},14~{b}~{S})-10,11-diacetoxy-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-3,4,5,6,8,13,14,14~{b}-octahydro-1~{H}-picene-2-carboxylic acid
SMILES	c1c2c(c(c(c1OC(=O)C)OC(=O)C)C)CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C(=O)O)C)C)C)C)C
Canonical_SMILES	CC(=O)Oc1cc2c(c(c1OC(=O)C)C)CC=C1[C@]2(C)CC[C@]2([C@]1(C)CC[C@]1([C@@H]2C[C@@](C)(CC1)C(=O)O)C)C
InChI	1/C33H44O6/c1-19-22-9-10-25-31(6,23(22)17-24(38-20(2)34)27(19)39-21(3)35)14-16-33(8)26-18-30(5,28(36)37)12-11-29(26,4)13-15-32(25,33)7/h10,17,26H,9,11-16,18H2,1-8H3,(H,36,37)/f/h36H
InChI_3D	1S/C33H44O6/c1-19-22-9-10-25-31(6,23(22)17-24(38-20(2)34)27(19)39-21(3)35)14-16-33(8)26-18-30(5,28(36)37)12-11-29(26,4)13-15-32(25,33)7/h10,17,26H,9,11-16,18H2,1-8H3,(H,36,37)/t26-,29-,30+,31+,32+,33+/m0/s1
AuxInfo	1/1/N:26,27,28,32,31,29,30,33,12,7,18,15,17,13,14,16,1,19,4,10,11,3,2,5,8,20,6,9,24,23,21,22,25,35,36,34,37,38,39/E:(36,37)/F:26,27,28,32,31,29,30,33,12,7,18,15,17,13,14,16,1,19,4,10,11,3,2,5,8,20,6,9,24,23,21,22,25,35,36,37,34,38,39/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;s4d5;;d7;;;;s3s7;;;;s13;s14;s15;;s19;s2s8s13;s8s14;s9s15s19;s17s18s20;s16s20s22;s4;s10;s11;s21;s22;s23;s24;s25;d9;d10;d11;s9;s5s10;s6s11;s1;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s37;/rC:.8832,1.536,0;1.7692,1.0293,0;1.7702,.0051,0;.8855,-.5114,0;.0015,1.0247,0;;3.5418,.0098,0;3.5317,1.0396,0;7.2253,5.9448,0;-1.7306,1.0243,0;-1.517,-1.8738,0;2.6562,-.5039,0;2.6401,2.5522,0;5.281,1.0517,0;6.9982,4.0965,0;3.5105,3.0678,0;6.1565,1.5628,0;7.0072,3.0915,0;5.2574,4.0777,0;5.2686,3.0777,0;2.6493,1.5422,0;4.4023,1.5534,0;6.1179,4.5898,0;6.1432,2.582,0;4.3987,2.5674,0;.8879,-1.5114,0;-2.5967,1.5241,0;-2.3835,-2.3731,0;3.5116,2.0487,0;5.2662,2.057,0;4.9756,5.9155,0;7.6684,1.7239,0;4.3834,4.3173,0;8.2123,5.784,0;-1.7303,.0243,0;-.6514,-2.3745,0;6.8711,6.88,0;-.8646,1.5245,0;-1.5162,-.8738,0;.8817,2.036,0;3.9763,-.2376,0;2.9784,-.8863,0;2.3356,-.8876,0;2.1486,2.4606,0;2.4642,3.0202,0;5.6042,.6702,0;4.9615,.6671,0;7.1638,4.5683,0;7.4915,4.0147,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;7.4988,3.1828,0;7.1825,2.6232,0;4.7661,3.985,0;5.0805,4.5454,0;5.6992,3.3318,0;1.3878,-1.5102,0;.3879,-1.5126,0;.889,-2.0114,0;-2.8466,1.091,0;-2.3468,1.9572,0;-3.0298,1.774,0;-2.1338,-2.8063,0;-2.6331,-1.9399,0;-2.8167,-2.6228,0;3.2583,2.4798,0;3.7648,1.6175,0;3.9427,2.3019,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;5.3544,6.2419,0;4.5968,5.5892,0;4.6492,6.2943,0;7.4232,1.2882,0;7.9136,2.1597,0;8.1042,1.4788,0;3.8834,4.313,0;4.8834,4.3217,0;4.3791,4.8173,0;7.1876,7.2672,0;
Duplicates	ChEBI181208_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181208_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181208_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181208_s0.sdf