CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192018_s0 (105718)

Formula C₃₆H₅₆O₉

MW 632.83

InChIKey CJJIRCAOHRWQEM-UBYUDQPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 106

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.23

logP 4.2368

PSA 153.75

MR 169.237

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -406.96652

PM7_Total_Energy_ev -7835.91616

PM7_Electronic_Energy_ev -93706.99844

PM7_Dipole_Debye 3.61318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.061

PM7_LUMO_Energy_ev 0.779

PM7_COSMO_Area_square_ang 553.47

PM7_COSMO_Volue_cubic_ang 784.13

PM7_Electron_Affinity_ev -0.779

PM7_Ionization_Energy_ev 9.061

PM7_Energy_Gap_ev 9.84

PM7_Global_Hardness_ev 4.92

PM7_Global_Softness_ev 0.2032520325203252

PM7_Chemical_Potential_ev -4.141

PM7_Electronigativity_ev 4.141

PM7_Back_Donation_Energy_ev -1.23

PM7_Electrophilicity_ev 1.7426708333333334

OPENEYE_Name (4~{a}~{R},6~{a}~{S},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{S},10~{R},12~{a}~{R},14~{b}~{R})-9-formyl-2,2,6~{a},6~{b},9,12~{a}-hexamethyl-10-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid

SMILES C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C(CCC5(C4C1)C)OC6C(C(C(C(O6)CO)O)O)O)(C=O)C)C)C)C(=O)O)(C)C

Canonical_SMILES OC[C@@H]1O[C@H](O[C@@H]2CC[C@]3([C@H]([C@]2(C)C=O)CC[C@@]2([C@H]3CC=C3[C@@]2(C)CC[C@]2([C@@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C36H56O9/c1-31(2)13-15-36(30(42)43)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(33(4,19-38)23(32)9-12-35(24,34)6)45-29-28(41)27(40)26(39)22(18-37)44-29/h7,19,21-29,37,39-41H,8-18H2,1-6H3,(H,42,43)/f/h42H

InChI_3D 1S/C36H56O9/c1-31(2)13-15-36(30(42)43)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(33(4,19-38)23(32)9-12-35(24,34)6)45-29-28(41)27(40)26(39)22(18-37)44-29/h7,19,21-29,37,39-41H,8-18H2,1-6H3,(H,42,43)/t21-,22+,23-,24+,25-,26+,27+,28+,29-,32+,33+,34-,35-,36-/m1/s1

AuxInfo 1/1/N:34,35,32,31,30,33,1,5,6,7,12,11,13,8,10,9,14,36,3,2,15,22,17,16,18,20,19,21,23,4,29,27,25,24,28,26,44,37,42,41,43,38,40,39,45/E:(1,2)(42,43)/F:34,35,32,31,30,33,1,5,6,7,12,11,13,8,10,9,14,36,3,2,15,22,17,16,18,20,19,21,23,4,29,27,25,24,28,26,44,37,42,41,43,40,38,39,45/E:(1,2)/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s8;;s6;s7;s10;;s2s14;s5;s6;s7;;s19;s19;s20;s21;s2s8;s3s17s18;s4s9s10s15;s12s16s17;s11s16s24;s13s14;s24;s25;s27;s28;s29;s29;s22;d3;d4;s22s23;s4;s19;s20;s21;s36;s18s23;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s40;s41;s42;s43;s44;/rC:-.8171,7.3458,0;-.1667,8.1185,0;3.3289,2.8062,0;1.254,11.2086,0;-.4745,6.3939,0;2.5239,5.8687,0;.5661,3.5598,0;1.4974,8.7314,0;1.1419,9.6915,0;-.2184,10.8251,0;2.1745,6.8204,0;.2289,4.5027,0;-1.2268,10.9949,0;-1.5243,9.2482,0;-.5185,9.0745,0;.5289,6.2139,0;1.8645,5.0915,0;1.5589,3.3794,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8337,7.9439,0;2.206,4.1484,0;.1346,9.8634,0;.8745,5.2664,0;1.1775,6.9933,0;-1.8783,10.204,0;.1908,7.178,0;3.0728,4.6471,0;1.2146,4.3261,0;1.5228,6.0548,0;-3.0138,11.5356,0;-3.3879,9.3187,0;-1.4725,3.1448,0;4.314,2.9784,0;.9081,12.1469,0;0,2.0104,0;2.2395,11.039,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;-1.3093,7.4339,0;3.1573,2.3366,0;-.9672,6.3087,0;-.4761,5.8939,0;2.8442,5.4849,0;2.9569,6.1188,0;.0732,3.4757,0;.5634,3.0598,0;1.8189,8.3485,0;1.9296,8.9827,0;1.6338,9.781,0;1.1391,10.1915,0;.2736,10.9141,0;-.2215,11.3251,0;2.6667,6.9086,0;2.1731,7.3204,0;-.0908,4.8871,0;-.2053,4.2548,0;-1.0596,11.4661,0;-1.6619,11.2411,0;-2.0162,9.159,0;-1.5222,8.7482,0;-.0257,8.9902,0;.2071,5.8313,0;1.5427,4.7088,0;1.9913,3.1282,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-.1922,7.4994,0;.5738,6.8565,0;-.1306,6.795,0;3.3221,4.2137,0;2.8234,5.0805,0;3.5062,4.8964,0;.7445,4.156,0;1.6848,4.4962,0;1.3847,3.8559,0;1.0535,5.8822,0;1.992,6.2274,0;1.6954,5.5856,0;-2.6333,11.86,0;-3.3943,11.2112,0;-3.3382,11.916,0;-3.6408,9.75,0;-3.1349,8.8874,0;-3.8192,9.0657,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.5593,11.4234,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI192018_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192018_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192018_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192018_s0.sdf

Formula	C₃₆H₅₆O₉
MW	632.83
InChIKey	CJJIRCAOHRWQEM-UBYUDQPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	106
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.23
logP	4.2368
PSA	153.75
MR	169.237
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-406.96652
PM7_Total_Energy_ev	-7835.91616
PM7_Electronic_Energy_ev	-93706.99844
PM7_Dipole_Debye	3.61318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.061
PM7_LUMO_Energy_ev	0.779
PM7_COSMO_Area_square_ang	553.47
PM7_COSMO_Volue_cubic_ang	784.13
PM7_Electron_Affinity_ev	-0.779
PM7_Ionization_Energy_ev	9.061
PM7_Energy_Gap_ev	9.84
PM7_Global_Hardness_ev	4.92
PM7_Global_Softness_ev	0.2032520325203252
PM7_Chemical_Potential_ev	-4.141
PM7_Electronigativity_ev	4.141
PM7_Back_Donation_Energy_ev	-1.23
PM7_Electrophilicity_ev	1.7426708333333334
OPENEYE_Name	(4~{a}~{R},6~{a}~{S},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{S},10~{R},12~{a}~{R},14~{b}~{R})-9-formyl-2,2,6~{a},6~{b},9,12~{a}-hexamethyl-10-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid
SMILES	C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C(CCC5(C4C1)C)OC6C(C(C(C(O6)CO)O)O)O)(C=O)C)C)C)C(=O)O)(C)C
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@@H]2CC[C@]3([C@H]([C@]2(C)C=O)CC[C@@]2([C@H]3CC=C3[C@@]2(C)CC[C@]2([C@@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C36H56O9/c1-31(2)13-15-36(30(42)43)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(33(4,19-38)23(32)9-12-35(24,34)6)45-29-28(41)27(40)26(39)22(18-37)44-29/h7,19,21-29,37,39-41H,8-18H2,1-6H3,(H,42,43)/f/h42H
InChI_3D	1S/C36H56O9/c1-31(2)13-15-36(30(42)43)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(33(4,19-38)23(32)9-12-35(24,34)6)45-29-28(41)27(40)26(39)22(18-37)44-29/h7,19,21-29,37,39-41H,8-18H2,1-6H3,(H,42,43)/t21-,22+,23-,24+,25-,26+,27+,28+,29-,32+,33+,34-,35-,36-/m1/s1
AuxInfo	1/1/N:34,35,32,31,30,33,1,5,6,7,12,11,13,8,10,9,14,36,3,2,15,22,17,16,18,20,19,21,23,4,29,27,25,24,28,26,44,37,42,41,43,38,40,39,45/E:(1,2)(42,43)/F:34,35,32,31,30,33,1,5,6,7,12,11,13,8,10,9,14,36,3,2,15,22,17,16,18,20,19,21,23,4,29,27,25,24,28,26,44,37,42,41,43,40,38,39,45/E:(1,2)/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s8;;s6;s7;s10;;s2s14;s5;s6;s7;;s19;s19;s20;s21;s2s8;s3s17s18;s4s9s10s15;s12s16s17;s11s16s24;s13s14;s24;s25;s27;s28;s29;s29;s22;d3;d4;s22s23;s4;s19;s20;s21;s36;s18s23;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s40;s41;s42;s43;s44;/rC:-.8171,7.3458,0;-.1667,8.1185,0;3.3289,2.8062,0;1.254,11.2086,0;-.4745,6.3939,0;2.5239,5.8687,0;.5661,3.5598,0;1.4974,8.7314,0;1.1419,9.6915,0;-.2184,10.8251,0;2.1745,6.8204,0;.2289,4.5027,0;-1.2268,10.9949,0;-1.5243,9.2482,0;-.5185,9.0745,0;.5289,6.2139,0;1.8645,5.0915,0;1.5589,3.3794,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8337,7.9439,0;2.206,4.1484,0;.1346,9.8634,0;.8745,5.2664,0;1.1775,6.9933,0;-1.8783,10.204,0;.1908,7.178,0;3.0728,4.6471,0;1.2146,4.3261,0;1.5228,6.0548,0;-3.0138,11.5356,0;-3.3879,9.3187,0;-1.4725,3.1448,0;4.314,2.9784,0;.9081,12.1469,0;0,2.0104,0;2.2395,11.039,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;-1.3093,7.4339,0;3.1573,2.3366,0;-.9672,6.3087,0;-.4761,5.8939,0;2.8442,5.4849,0;2.9569,6.1188,0;.0732,3.4757,0;.5634,3.0598,0;1.8189,8.3485,0;1.9296,8.9827,0;1.6338,9.781,0;1.1391,10.1915,0;.2736,10.9141,0;-.2215,11.3251,0;2.6667,6.9086,0;2.1731,7.3204,0;-.0908,4.8871,0;-.2053,4.2548,0;-1.0596,11.4661,0;-1.6619,11.2411,0;-2.0162,9.159,0;-1.5222,8.7482,0;-.0257,8.9902,0;.2071,5.8313,0;1.5427,4.7088,0;1.9913,3.1282,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-.1922,7.4994,0;.5738,6.8565,0;-.1306,6.795,0;3.3221,4.2137,0;2.8234,5.0805,0;3.5062,4.8964,0;.7445,4.156,0;1.6848,4.4962,0;1.3847,3.8559,0;1.0535,5.8822,0;1.992,6.2274,0;1.6954,5.5856,0;-2.6333,11.86,0;-3.3943,11.2112,0;-3.3382,11.916,0;-3.6408,9.75,0;-3.1349,8.8874,0;-3.8192,9.0657,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.5593,11.4234,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI192018_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192018_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192018_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192018_s0.sdf