CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190316_s0 (104398)

Formula C₃₆H₅₄O₁₂

MW 678.82

InChIKey QOOMNXCRAXXTJZ-HAZUBUOENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 107

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 15

ONatoms 12

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 2.61

logP 3.1856

PSA 211.28

MR 172.581

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -550.42109

PM7_Total_Energy_ev -8695.74923

PM7_Electronic_Energy_ev -104376.20003

PM7_Dipole_Debye 4.67499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.133

PM7_LUMO_Energy_ev 0.045

PM7_COSMO_Area_square_ang 573.23

PM7_COSMO_Volue_cubic_ang 807.59

PM7_Electron_Affinity_ev -0.045

PM7_Ionization_Energy_ev 9.133

PM7_Energy_Gap_ev 9.178

PM7_Global_Hardness_ev 4.589

PM7_Global_Softness_ev 0.21791239921551536

PM7_Chemical_Potential_ev -4.544

PM7_Electronigativity_ev 4.544

PM7_Back_Donation_Energy_ev -1.14725

PM7_Electrophilicity_ev 2.2497206363042057

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

SMILES C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C(C(CC5(C4C1)C)O)OC6C(C(C(C(O6)C(=O)O)O)O)O)(C(=O)O)C)C)C)C(=O)O)(C)C

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]([C@@H]1O)C(=O)O)O[C@@H]1[C@@H](O)C[C@]2([C@H]([C@]1(C)C(=O)O)CC[C@@]1([C@H]2CC=C2[C@@]1(C)CC[C@]1([C@@H]2CC(C)(C)CC1)C(=O)O)C)C

InChI 1/C36H54O12/c1-31(2)11-13-36(30(45)46)14-12-33(4)17(18(36)15-31)7-8-20-32(3)16-19(37)26(35(6,29(43)44)21(32)9-10-34(20,33)5)48-28-24(40)22(38)23(39)25(47-28)27(41)42/h7,18-26,28,37-40H,8-16H2,1-6H3,(H,41,42)(H,43,44)(H,45,46)/f/h41,43,45H

InChI_3D 1S/C36H54O12/c1-31(2)11-13-36(30(45)46)14-12-33(4)17(18(36)15-31)7-8-20-32(3)16-19(37)26(35(6,29(43)44)21(32)9-10-34(20,33)5)48-28-24(40)22(38)23(39)25(47-28)27(41)42/h7,18-26,28,37-40H,8-16H2,1-6H3,(H,41,42)(H,43,44)(H,45,46)/t18-,19+,20+,21-,22+,23-,24+,25-,26-,28-,32-,33-,34-,35+,36-/m1/s1

AuxInfo 1/1/N:35,36,34,31,33,32,1,6,7,11,12,8,10,9,13,14,2,15,19,17,18,21,20,22,16,23,3,24,5,4,30,29,25,28,27,26,44,46,45,47,37,41,39,43,38,42,40,48/E:(1,2)(41,42)(43,44)(45,46)/F:35,36,34,31,33,32,1,6,7,11,12,8,10,9,13,14,2,15,19,17,18,21,20,22,16,23,3,24,5,4,30,29,25,28,27,26,44,46,45,47,41,37,43,39,42,38,40,48/E:(1,2)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;;s8;;s7;s10;;;s2s13;s3;s6;s7;s14;s16;s20;s21;s19;s22;s2s8;s4s9s10s15;s5s18s23;s11s17s25;s14s17s18;s12s13;s25;s27;s28;s29;s30;s30;d3;d4;d5;s16s24;s3;s4;s5;s19;s20;s21;s22;s23s24;s1;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;s24;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s41;s42;s43;s44;s45;s46;s47;/rC:5.9404,4.8561,0;5.9468,5.8661,0;-2.5903,1.1954,0;6.8705,9.1393,0;-.1599,4.0916,0;5.0621,4.354,0;2.4397,5.8998,0;5.0781,7.4121,0;5.9716,7.9121,0;7.7422,7.8922,0;3.323,6.3973,0;8.6197,7.3671,0;7.7128,5.845,0;3.2998,3.3713,0;6.8347,6.3653,0;-.8675,1.5027,0;4.1818,4.8681,0;2.4373,4.8805,0;2.4315,2.8725,0;-.8675,.4975,0;;.8675,.4975,0;1.5589,3.3794,0;.8675,1.5027,0;5.0723,6.3823,0;6.8496,7.3894,0;1.5655,4.3844,0;4.1939,5.882,0;3.3041,4.3713,0;8.6023,6.3426,0;5.0645,5.3823,0;.9774,6.0326,0;3.3222,5.3918,0;2.4351,3.8764,0;10.3303,6.6192,0;9.1766,4.6895,0;-3.2346,1.9602,0;7.7425,9.6289,0;-.7977,4.8618,0;0,2.0104,0;-2.9305,.2551,0;6.0106,9.6496,0;-.5079,3.1541,0;3.5532,1.5293,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;6.3721,4.6038,0;5.3818,3.9695,0;4.7389,3.9725,0;1.9469,5.8155,0;2.2724,6.3709,0;4.585,7.3294,0;4.9122,7.8838,0;5.6553,8.2994,0;6.298,8.2908,0;7.4255,8.2791,0;8.0689,8.2707,0;3.0057,6.7837,0;3.6485,6.7768,0;8.7982,7.8342,0;9.1106,7.2722,0;8.0293,5.4579,0;7.3868,5.4659,0;3.7925,3.4563,0;3.4694,2.9009,0;6.405,6.6209,0;-1.0404,1.9719,0;4.1784,4.3681,0;2.4338,4.3805,0;2.1091,2.4903,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.067,3.4688,0;1.3597,1.4149,0;5.5645,5.3784,0;4.5645,5.3862,0;5.0606,4.8823,0;.5065,5.8646,0;1.4483,6.2007,0;.8094,6.5035,0;3.5673,4.956,0;3.0771,5.8276,0;2.8864,5.1467,0;2.1877,4.3109,0;2.6826,3.4419,0;2.0007,3.629,0;10.2513,7.1129,0;10.4093,6.1255,0;10.824,6.6982,0;9.6489,4.8536,0;8.7043,4.5254,0;9.3407,4.2172,0;-3.4227,.1673,0;6.0166,10.1496,0;-1.0009,3.0705,0;3.3811,1.0598,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI190316_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190316_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190316_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190316_s0.sdf

Formula	C₃₆H₅₄O₁₂
MW	678.82
InChIKey	QOOMNXCRAXXTJZ-HAZUBUOENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	107
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	15
ONatoms	12
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	2.61
logP	3.1856
PSA	211.28
MR	172.581
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-550.42109
PM7_Total_Energy_ev	-8695.74923
PM7_Electronic_Energy_ev	-104376.20003
PM7_Dipole_Debye	4.67499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.133
PM7_LUMO_Energy_ev	0.045
PM7_COSMO_Area_square_ang	573.23
PM7_COSMO_Volue_cubic_ang	807.59
PM7_Electron_Affinity_ev	-0.045
PM7_Ionization_Energy_ev	9.133
PM7_Energy_Gap_ev	9.178
PM7_Global_Hardness_ev	4.589
PM7_Global_Softness_ev	0.21791239921551536
PM7_Chemical_Potential_ev	-4.544
PM7_Electronigativity_ev	4.544
PM7_Back_Donation_Energy_ev	-1.14725
PM7_Electrophilicity_ev	2.2497206363042057
OPENEYE_Name	(2~{S},3~{S},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{R},12~{a}~{R},14~{a}~{S},14~{b}~{R})-3-[(2~{S},3~{S},4~{S},5~{R},6~{R})-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-2-hydroxy-4,6~{a},6~{b},11,11,14~{b}-hexamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicene-4,8~{a}-dicarboxylic acid
SMILES	C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C(C(CC5(C4C1)C)O)OC6C(C(C(C(O6)C(=O)O)O)O)O)(C(=O)O)C)C)C)C(=O)O)(C)C
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]([C@@H]1O)C(=O)O)O[C@@H]1[C@@H](O)C[C@]2([C@H]([C@]1(C)C(=O)O)CC[C@@]1([C@H]2CC=C2[C@@]1(C)CC[C@]1([C@@H]2CC(C)(C)CC1)C(=O)O)C)C
InChI	1/C36H54O12/c1-31(2)11-13-36(30(45)46)14-12-33(4)17(18(36)15-31)7-8-20-32(3)16-19(37)26(35(6,29(43)44)21(32)9-10-34(20,33)5)48-28-24(40)22(38)23(39)25(47-28)27(41)42/h7,18-26,28,37-40H,8-16H2,1-6H3,(H,41,42)(H,43,44)(H,45,46)/f/h41,43,45H
InChI_3D	1S/C36H54O12/c1-31(2)11-13-36(30(45)46)14-12-33(4)17(18(36)15-31)7-8-20-32(3)16-19(37)26(35(6,29(43)44)21(32)9-10-34(20,33)5)48-28-24(40)22(38)23(39)25(47-28)27(41)42/h7,18-26,28,37-40H,8-16H2,1-6H3,(H,41,42)(H,43,44)(H,45,46)/t18-,19+,20+,21-,22+,23-,24+,25-,26-,28-,32-,33-,34-,35+,36-/m1/s1
AuxInfo	1/1/N:35,36,34,31,33,32,1,6,7,11,12,8,10,9,13,14,2,15,19,17,18,21,20,22,16,23,3,24,5,4,30,29,25,28,27,26,44,46,45,47,37,41,39,43,38,42,40,48/E:(1,2)(41,42)(43,44)(45,46)/F:35,36,34,31,33,32,1,6,7,11,12,8,10,9,13,14,2,15,19,17,18,21,20,22,16,23,3,24,5,4,30,29,25,28,27,26,44,46,45,47,41,37,43,39,42,38,40,48/E:(1,2)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;;s8;;s7;s10;;;s2s13;s3;s6;s7;s14;s16;s20;s21;s19;s22;s2s8;s4s9s10s15;s5s18s23;s11s17s25;s14s17s18;s12s13;s25;s27;s28;s29;s30;s30;d3;d4;d5;s16s24;s3;s4;s5;s19;s20;s21;s22;s23s24;s1;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;s24;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s41;s42;s43;s44;s45;s46;s47;/rC:5.9404,4.8561,0;5.9468,5.8661,0;-2.5903,1.1954,0;6.8705,9.1393,0;-.1599,4.0916,0;5.0621,4.354,0;2.4397,5.8998,0;5.0781,7.4121,0;5.9716,7.9121,0;7.7422,7.8922,0;3.323,6.3973,0;8.6197,7.3671,0;7.7128,5.845,0;3.2998,3.3713,0;6.8347,6.3653,0;-.8675,1.5027,0;4.1818,4.8681,0;2.4373,4.8805,0;2.4315,2.8725,0;-.8675,.4975,0;;.8675,.4975,0;1.5589,3.3794,0;.8675,1.5027,0;5.0723,6.3823,0;6.8496,7.3894,0;1.5655,4.3844,0;4.1939,5.882,0;3.3041,4.3713,0;8.6023,6.3426,0;5.0645,5.3823,0;.9774,6.0326,0;3.3222,5.3918,0;2.4351,3.8764,0;10.3303,6.6192,0;9.1766,4.6895,0;-3.2346,1.9602,0;7.7425,9.6289,0;-.7977,4.8618,0;0,2.0104,0;-2.9305,.2551,0;6.0106,9.6496,0;-.5079,3.1541,0;3.5532,1.5293,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;6.3721,4.6038,0;5.3818,3.9695,0;4.7389,3.9725,0;1.9469,5.8155,0;2.2724,6.3709,0;4.585,7.3294,0;4.9122,7.8838,0;5.6553,8.2994,0;6.298,8.2908,0;7.4255,8.2791,0;8.0689,8.2707,0;3.0057,6.7837,0;3.6485,6.7768,0;8.7982,7.8342,0;9.1106,7.2722,0;8.0293,5.4579,0;7.3868,5.4659,0;3.7925,3.4563,0;3.4694,2.9009,0;6.405,6.6209,0;-1.0404,1.9719,0;4.1784,4.3681,0;2.4338,4.3805,0;2.1091,2.4903,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.067,3.4688,0;1.3597,1.4149,0;5.5645,5.3784,0;4.5645,5.3862,0;5.0606,4.8823,0;.5065,5.8646,0;1.4483,6.2007,0;.8094,6.5035,0;3.5673,4.956,0;3.0771,5.8276,0;2.8864,5.1467,0;2.1877,4.3109,0;2.6826,3.4419,0;2.0007,3.629,0;10.2513,7.1129,0;10.4093,6.1255,0;10.824,6.6982,0;9.6489,4.8536,0;8.7043,4.5254,0;9.3407,4.2172,0;-3.4227,.1673,0;6.0166,10.1496,0;-1.0009,3.0705,0;3.3811,1.0598,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI190316_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190316_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190316_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190316_s0.sdf