CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190053_s0 (104151)

Formula C₃₁H₅₂O₇

MW 536.75

InChIKey CPHVNLRAJPTYSD-ACIDLTHQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 94

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 7

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 3.73

logP 3.5884

PSA 138.45

MR 146.88

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -353.90647

PM7_Total_Energy_ev -6578.0699

PM7_Electronic_Energy_ev -73849.79212

PM7_Dipole_Debye 2.24152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.861

PM7_LUMO_Energy_ev 1.205

PM7_COSMO_Area_square_ang 496.67

PM7_COSMO_Volue_cubic_ang 688.52

PM7_Electron_Affinity_ev -1.205

PM7_Ionization_Energy_ev 9.861

PM7_Energy_Gap_ev 11.066

PM7_Global_Hardness_ev 5.533

PM7_Global_Softness_ev 0.1807337791433219

PM7_Chemical_Potential_ev -4.328

PM7_Electronigativity_ev 4.328

PM7_Back_Donation_Energy_ev -1.38325

PM7_Electrophilicity_ev 1.692714982830291

OPENEYE_Name (1~{S},3~{S},4~{R},6~{R},7~{S},8~{S},11~{S},12~{S},14~{R},15~{R},16~{R})-4,6,14-trihydroxy-15-[(1~{R},4~{R})-4-hydroxy-4-(hydroxymethyl)-1,5-dimethyl-hexyl]-7,12,16-trimethyl-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylic acid

SMILES C(=O)(C1(C2CCC3C4(C2(C4)C(CC1O)O)CCC5(C3(CC(C5C(C)CCC(CO)(C(C)C)O)O)C)C)C)O

Canonical_SMILES OC[C@](C(C)C)(CC[C@H]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@H]2[C@]3(C1)[C@H](O)C[C@H]([C@@]2(C)C(=O)O)O)C)C)O

InChI 1/C31H52O7/c1-17(2)30(38,16-32)10-9-18(3)24-19(33)14-27(5)20-7-8-21-28(6,25(36)37)22(34)13-23(35)31(21)15-29(20,31)12-11-26(24,27)4/h17-24,32-35,38H,7-16H2,1-6H3,(H,36,37)/f/h36H

InChI_3D 1S/C31H52O7/c1-17(2)30(38,16-32)10-9-18(3)24-19(33)14-27(5)20-7-8-21-28(6,25(36)37)22(34)13-23(35)31(21)15-29(20,31)12-11-26(24,27)4/h17-24,32-35,38H,7-16H2,1-6H3,(H,36,37)/t18-,19-,20+,21-,22-,23-,24+,26-,27+,28+,29+,30+,31-/m1/s1

AuxInfo 1/1/N:24,25,23,21,22,20,3,2,26,27,5,4,6,7,8,28,30,29,14,10,9,12,13,11,1,18,19,15,16,31,17,37,36,34,35,32,33,38/E:(1,2)(36,37)/F:24,25,23,21,22,20,3,2,26,27,5,4,6,7,8,28,30,29,14,10,9,12,13,11,1,18,19,15,16,31,17,37,36,34,35,33,32,38/E:(1,2)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;s2;s3;;s6;s6;s7s11;s1s9s12;s4s8s10;s8s9s13s16;s5s11;s7s10s18;s15;s18;s19;;;;;s26;;s11s23s26;s24s25;s27s28s30;d1;s1;s12;s13;s14;s28;s31;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s33;s34;s35;s36;s37;s38;/rC:-.2653,-1.8407,0;2.6153,-.505,0;3.4871,-.0053,0;2.6131,2.5063,0;3.4855,3.0054,0;.005,1.0097,0;5.3074,1.1885,0;1.7429,2.0061,0;1.7495,-.0047,0;3.4836,1.003,0;5.3075,2.8123,0;;.8773,1.5129,0;5.8974,2.0004,0;.867,-.5064,0;2.6161,1.5062,0;1.7464,1,0;4.353,2.5023,0;4.353,1.4987,0;1.9837,-1.8538,0;3.4865,2.0031,0;4.5311,-.2422,0;4.1892,5.3246,0;7.8435,6.9513,0;6.5232,7.4582,0;5.5094,4.8177,0;6.423,5.2244,0;7.7432,4.7175,0;4.5958,4.4111,0;6.9299,6.5446,0;7.3366,5.6311,0;.0714,-2.7823,0;-1.2492,-1.6615,0;-1.7219,.3125,0;-.243,2.8573,0;6.6406,2.6695,0;8.1499,3.8039,0;8.2501,6.0377,0;2.9358,-.8887,0;2.2934,-.8876,0;3.9794,.0822,0;3.6577,-.4753,0;2.1208,2.4191,0;2.4429,2.9764,0;3.1654,3.3895,0;3.8079,3.3876,0;-.4877,.9246,0;-.1651,1.4799,0;5.7404,.9385,0;5.104,.7317,0;1.2502,2.0912,0;1.9122,2.4766,0;1.7477,-.5047,0;3.0508,.7527,0;5.7405,3.0623,0;-.1734,-.469,0;1.2012,1.8938,0;6.269,1.6658,0;2.3686,-1.5348,0;1.5987,-2.1729,0;2.3027,-2.2388,0;3.7361,1.5699,0;3.2369,2.4364,0;3.0532,1.7536,0;5.0285,-.1913,0;4.0337,-.2931,0;4.582,-.7396,0;3.7324,5.1213,0;4.646,5.528,0;3.9858,5.7814,0;8.0468,6.4945,0;7.6402,7.4081,0;8.3003,7.1546,0;6.98,7.6615,0;6.0665,7.2549,0;6.3199,7.915,0;5.3061,5.2745,0;5.7127,4.3609,0;6.6263,4.7676,0;6.2197,5.6812,0;7.2864,4.5141,0;8.2,4.9208,0;4.139,4.2077,0;6.4731,6.3413,0;-1.5727,-2.0428,0;-2.0452,-.069,0;-.0704,3.3266,0;7.1161,2.515,0;7.856,3.3994,0;8.6546,5.7438,0;

Duplicates ChEBI190053_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190053_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190053_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190053_s0.sdf

Formula	C₃₁H₅₂O₇
MW	536.75
InChIKey	CPHVNLRAJPTYSD-ACIDLTHQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	94
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	7
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	3.73
logP	3.5884
PSA	138.45
MR	146.88
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-353.90647
PM7_Total_Energy_ev	-6578.0699
PM7_Electronic_Energy_ev	-73849.79212
PM7_Dipole_Debye	2.24152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.861
PM7_LUMO_Energy_ev	1.205
PM7_COSMO_Area_square_ang	496.67
PM7_COSMO_Volue_cubic_ang	688.52
PM7_Electron_Affinity_ev	-1.205
PM7_Ionization_Energy_ev	9.861
PM7_Energy_Gap_ev	11.066
PM7_Global_Hardness_ev	5.533
PM7_Global_Softness_ev	0.1807337791433219
PM7_Chemical_Potential_ev	-4.328
PM7_Electronigativity_ev	4.328
PM7_Back_Donation_Energy_ev	-1.38325
PM7_Electrophilicity_ev	1.692714982830291
OPENEYE_Name	(1~{S},3~{S},4~{R},6~{R},7~{S},8~{S},11~{S},12~{S},14~{R},15~{R},16~{R})-4,6,14-trihydroxy-15-[(1~{R},4~{R})-4-hydroxy-4-(hydroxymethyl)-1,5-dimethyl-hexyl]-7,12,16-trimethyl-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylic acid
SMILES	C(=O)(C1(C2CCC3C4(C2(C4)C(CC1O)O)CCC5(C3(CC(C5C(C)CCC(CO)(C(C)C)O)O)C)C)C)O
Canonical_SMILES	OC[C@](C(C)C)(CC[C@H]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@H]2[C@]3(C1)[C@H](O)C[C@H]([C@@]2(C)C(=O)O)O)C)C)O
InChI	1/C31H52O7/c1-17(2)30(38,16-32)10-9-18(3)24-19(33)14-27(5)20-7-8-21-28(6,25(36)37)22(34)13-23(35)31(21)15-29(20,31)12-11-26(24,27)4/h17-24,32-35,38H,7-16H2,1-6H3,(H,36,37)/f/h36H
InChI_3D	1S/C31H52O7/c1-17(2)30(38,16-32)10-9-18(3)24-19(33)14-27(5)20-7-8-21-28(6,25(36)37)22(34)13-23(35)31(21)15-29(20,31)12-11-26(24,27)4/h17-24,32-35,38H,7-16H2,1-6H3,(H,36,37)/t18-,19-,20+,21-,22-,23-,24+,26-,27+,28+,29+,30+,31-/m1/s1
AuxInfo	1/1/N:24,25,23,21,22,20,3,2,26,27,5,4,6,7,8,28,30,29,14,10,9,12,13,11,1,18,19,15,16,31,17,37,36,34,35,32,33,38/E:(1,2)(36,37)/F:24,25,23,21,22,20,3,2,26,27,5,4,6,7,8,28,30,29,14,10,9,12,13,11,1,18,19,15,16,31,17,37,36,34,35,33,32,38/E:(1,2)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;s2;s3;;s6;s6;s7s11;s1s9s12;s4s8s10;s8s9s13s16;s5s11;s7s10s18;s15;s18;s19;;;;;s26;;s11s23s26;s24s25;s27s28s30;d1;s1;s12;s13;s14;s28;s31;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s33;s34;s35;s36;s37;s38;/rC:-.2653,-1.8407,0;2.6153,-.505,0;3.4871,-.0053,0;2.6131,2.5063,0;3.4855,3.0054,0;.005,1.0097,0;5.3074,1.1885,0;1.7429,2.0061,0;1.7495,-.0047,0;3.4836,1.003,0;5.3075,2.8123,0;;.8773,1.5129,0;5.8974,2.0004,0;.867,-.5064,0;2.6161,1.5062,0;1.7464,1,0;4.353,2.5023,0;4.353,1.4987,0;1.9837,-1.8538,0;3.4865,2.0031,0;4.5311,-.2422,0;4.1892,5.3246,0;7.8435,6.9513,0;6.5232,7.4582,0;5.5094,4.8177,0;6.423,5.2244,0;7.7432,4.7175,0;4.5958,4.4111,0;6.9299,6.5446,0;7.3366,5.6311,0;.0714,-2.7823,0;-1.2492,-1.6615,0;-1.7219,.3125,0;-.243,2.8573,0;6.6406,2.6695,0;8.1499,3.8039,0;8.2501,6.0377,0;2.9358,-.8887,0;2.2934,-.8876,0;3.9794,.0822,0;3.6577,-.4753,0;2.1208,2.4191,0;2.4429,2.9764,0;3.1654,3.3895,0;3.8079,3.3876,0;-.4877,.9246,0;-.1651,1.4799,0;5.7404,.9385,0;5.104,.7317,0;1.2502,2.0912,0;1.9122,2.4766,0;1.7477,-.5047,0;3.0508,.7527,0;5.7405,3.0623,0;-.1734,-.469,0;1.2012,1.8938,0;6.269,1.6658,0;2.3686,-1.5348,0;1.5987,-2.1729,0;2.3027,-2.2388,0;3.7361,1.5699,0;3.2369,2.4364,0;3.0532,1.7536,0;5.0285,-.1913,0;4.0337,-.2931,0;4.582,-.7396,0;3.7324,5.1213,0;4.646,5.528,0;3.9858,5.7814,0;8.0468,6.4945,0;7.6402,7.4081,0;8.3003,7.1546,0;6.98,7.6615,0;6.0665,7.2549,0;6.3199,7.915,0;5.3061,5.2745,0;5.7127,4.3609,0;6.6263,4.7676,0;6.2197,5.6812,0;7.2864,4.5141,0;8.2,4.9208,0;4.139,4.2077,0;6.4731,6.3413,0;-1.5727,-2.0428,0;-2.0452,-.069,0;-.0704,3.3266,0;7.1161,2.515,0;7.856,3.3994,0;8.6546,5.7438,0;
Duplicates	ChEBI190053_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190053_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190053_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190053_s0.sdf