CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183867_s0 (98623)

Formula C₃₂H₄₆O₁₀

MW 590.71

InChIKey AEGZYCGXUREGSM-WUPVYKDLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 90

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 10

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.57

logP 3.7249

PSA 175.5

MR 155.236

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -452.90925

PM7_Total_Energy_ev -7505.55773

PM7_Electronic_Energy_ev -87983.67625

PM7_Dipole_Debye 3.41231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.414

PM7_LUMO_Energy_ev 0.014

PM7_COSMO_Area_square_ang 500.37

PM7_COSMO_Volue_cubic_ang 721.6

PM7_Electron_Affinity_ev -0.014

PM7_Ionization_Energy_ev 9.414

PM7_Energy_Gap_ev 9.428

PM7_Global_Hardness_ev 4.714

PM7_Global_Softness_ev 0.21213406873143828

PM7_Chemical_Potential_ev -4.7

PM7_Electronigativity_ev 4.7

PM7_Back_Donation_Energy_ev -1.1785

PM7_Electrophilicity_ev 2.343020789138736

OPENEYE_Name 2-[(2~{R},3~{R},3~{a}~{R},5~{a}~{R},6~{S},9~{a}~{S},9~{b}~{R})-3-[(~{E},1~{S})-5-acetoxy-1-hydroxy-1,5-dimethyl-2-oxo-hex-3-enyl]-6-(carboxymethyl)-2-hydroxy-3~{a},5~{a},9~{b}-trimethyl-5-oxo-2,3,4,6,9,9~{a}-hexahydro-1~{H}-cyclopenta[a]naphthalen-7-yl]-2-methyl-propanoic acid

SMILES C1=C(C(C2(C(=O)CC3(C(C(CC3(C2C1)C)O)C(C(=O)C=CC(C)(C)OC(=O)C)(C)O)C)C)CC(=O)O)C(C(=O)O)(C)C

Canonical_SMILES OC(=O)C[C@H]1C(=CC[C@@H]2[C@@]1(C)C(=O)C[C@]1([C@]2(C)C[C@H]([C@@H]1[C@@](C(=O)/C=C/C(OC(=O)C)(C)C)(O)C)O)C)C(C(=O)O)(C)C

InChI 1/C32H46O10/c1-17(33)42-27(2,3)13-12-22(35)32(9,41)25-20(34)15-29(6)21-11-10-18(28(4,5)26(39)40)19(14-24(37)38)31(21,8)23(36)16-30(25,29)7/h10,12-13,19-21,25,34,41H,11,14-16H2,1-9H3,(H,37,38)(H,39,40)/f/h37,39H

InChI_3D 1S/C32H46O10/c1-17(33)42-27(2,3)13-12-22(35)32(9,41)25-20(34)15-29(6)21-11-10-18(28(4,5)26(39)40)19(14-24(37)38)31(21,8)23(36)16-30(25,29)7/h10,12-13,19-21,25,34,41H,11,14-16H2,1-9H3,(H,37,38)(H,39,40)/b13-12+/t19-,20+,21-,25-,29+,30+,31-,32+/m0/s1

AuxInfo 1/1/N:20,26,27,24,25,23,22,21,28,1,10,4,5,29,12,11,7,2,13,16,14,6,3,8,15,9,31,30,19,18,17,32,35,40,34,33,36,38,37,39,41,42/E:(2,3)(4,5)(37,38)(39,40)/F:20,26,27,24,25,23,22,21,28,1,10,4,5,29,12,11,7,2,13,16,14,6,3,8,15,9,31,30,19,18,17,32,35,40,34,33,38,36,39,37,41,42/E:(2,3)(4,5)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;s4;;;;s1;s3;;s2;s10;;s12s15;s3s13s14;s11s15;s12s14s18;s7;s17;s18;s19;;;;;;s8s13;s2s9s24s25;s5s26s27;s6s15s28;d3;d6;d7;d8;d9;s8;s9;s16;s32;s7s31;s1;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s38;s39;s40;s41;/rC:0,1.0056,0;;2.6038,-.4989,0;6.6134,4.0446,0;7.4811,4.5417,0;6.6101,3.0446,0;6.6234,7.0446,0;2.6327,-2.6069,0;-1.7306,-1.0025,0;.8679,1.5134,0;3.4748,.0022,0;2.814,2.4976,0;.8679,-.4978,0;1.7358,1.0056,0;4.224,1.6775,0;3.817,2.5999,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;6.6267,8.0446,0;.8716,.5009,0;5.0709,.2927,0;2.6026,.5124,0;-.3641,-1.3665,0;-1.3665,.3641,0;6.4844,5.545,0;8.4844,5.5384,0;6.2396,1.6798,0;1.9909,-1.8399,0;-.8653,-.5012,0;7.4844,5.5417,0;5.7424,2.5475,0;2.6037,-1.4989,0;7.4745,2.5417,0;5.7557,6.5474,0;2.2893,-3.5461,0;-2.5974,-.5037,0;3.6177,-2.4346,0;-1.7292,-2.0025,0;3.4586,4.3128,0;5.2453,3.4151,0;7.4878,6.5417,0;-.4337,1.2543,0;6.1813,4.296,0;7.9133,4.2903,0;.5458,1.8958,0;1.19,1.8958,0;3.9671,.0895,0;3.6457,-.4677,0;2.3169,2.5515,0;2.8156,2.9976,0;.5468,-.8811,0;1.7357,1.5056,0;4.5166,1.272,0;4.293,2.7529,0;6.1267,8.0462,0;7.1267,8.0429,0;6.6284,8.5446,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;5.2745,.7494,0;4.8673,-.1639,0;5.5276,.0891,0;3.1026,.5131,0;2.1026,.5117,0;2.6033,.0124,0;-.7967,-1.6172,0;-.1135,-1.7992,0;.0686,-1.1159,0;-1.7992,.1135,0;-.9339,.6147,0;-1.6172,.7967,0;6.4828,5.045,0;6.4861,6.045,0;5.9844,5.5467,0;8.4861,6.0384,0;8.4828,5.0384,0;8.9844,5.5367,0;6.6734,1.9283,0;5.8057,1.4312,0;6.4881,1.2459,0;1.6075,-2.1608,0;2.3744,-1.5191,0;3.9386,-2.818,0;-2.1619,-2.2531,0;3.8312,4.6462,0;5.4968,3.8473,0;

Duplicates ChEBI183867_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183867_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183867_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183867_s0.sdf

Formula	C₃₂H₄₆O₁₀
MW	590.71
InChIKey	AEGZYCGXUREGSM-WUPVYKDLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	90
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	10
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.57
logP	3.7249
PSA	175.5
MR	155.236
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-452.90925
PM7_Total_Energy_ev	-7505.55773
PM7_Electronic_Energy_ev	-87983.67625
PM7_Dipole_Debye	3.41231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.414
PM7_LUMO_Energy_ev	0.014
PM7_COSMO_Area_square_ang	500.37
PM7_COSMO_Volue_cubic_ang	721.6
PM7_Electron_Affinity_ev	-0.014
PM7_Ionization_Energy_ev	9.414
PM7_Energy_Gap_ev	9.428
PM7_Global_Hardness_ev	4.714
PM7_Global_Softness_ev	0.21213406873143828
PM7_Chemical_Potential_ev	-4.7
PM7_Electronigativity_ev	4.7
PM7_Back_Donation_Energy_ev	-1.1785
PM7_Electrophilicity_ev	2.343020789138736
OPENEYE_Name	2-[(2~{R},3~{R},3~{a}~{R},5~{a}~{R},6~{S},9~{a}~{S},9~{b}~{R})-3-[(~{E},1~{S})-5-acetoxy-1-hydroxy-1,5-dimethyl-2-oxo-hex-3-enyl]-6-(carboxymethyl)-2-hydroxy-3~{a},5~{a},9~{b}-trimethyl-5-oxo-2,3,4,6,9,9~{a}-hexahydro-1~{H}-cyclopenta[a]naphthalen-7-yl]-2-methyl-propanoic acid
SMILES	C1=C(C(C2(C(=O)CC3(C(C(CC3(C2C1)C)O)C(C(=O)C=CC(C)(C)OC(=O)C)(C)O)C)C)CC(=O)O)C(C(=O)O)(C)C
Canonical_SMILES	OC(=O)C[C@H]1C(=CC[C@@H]2[C@@]1(C)C(=O)C[C@]1([C@]2(C)C[C@H]([C@@H]1[C@@](C(=O)/C=C/C(OC(=O)C)(C)C)(O)C)O)C)C(C(=O)O)(C)C
InChI	1/C32H46O10/c1-17(33)42-27(2,3)13-12-22(35)32(9,41)25-20(34)15-29(6)21-11-10-18(28(4,5)26(39)40)19(14-24(37)38)31(21,8)23(36)16-30(25,29)7/h10,12-13,19-21,25,34,41H,11,14-16H2,1-9H3,(H,37,38)(H,39,40)/f/h37,39H
InChI_3D	1S/C32H46O10/c1-17(33)42-27(2,3)13-12-22(35)32(9,41)25-20(34)15-29(6)21-11-10-18(28(4,5)26(39)40)19(14-24(37)38)31(21,8)23(36)16-30(25,29)7/h10,12-13,19-21,25,34,41H,11,14-16H2,1-9H3,(H,37,38)(H,39,40)/b13-12+/t19-,20+,21-,25-,29+,30+,31-,32+/m0/s1
AuxInfo	1/1/N:20,26,27,24,25,23,22,21,28,1,10,4,5,29,12,11,7,2,13,16,14,6,3,8,15,9,31,30,19,18,17,32,35,40,34,33,36,38,37,39,41,42/E:(2,3)(4,5)(37,38)(39,40)/F:20,26,27,24,25,23,22,21,28,1,10,4,5,29,12,11,7,2,13,16,14,6,3,8,15,9,31,30,19,18,17,32,35,40,34,33,38,36,39,37,41,42/E:(2,3)(4,5)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;s4;;;;s1;s3;;s2;s10;;s12s15;s3s13s14;s11s15;s12s14s18;s7;s17;s18;s19;;;;;;s8s13;s2s9s24s25;s5s26s27;s6s15s28;d3;d6;d7;d8;d9;s8;s9;s16;s32;s7s31;s1;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s38;s39;s40;s41;/rC:0,1.0056,0;;2.6038,-.4989,0;6.6134,4.0446,0;7.4811,4.5417,0;6.6101,3.0446,0;6.6234,7.0446,0;2.6327,-2.6069,0;-1.7306,-1.0025,0;.8679,1.5134,0;3.4748,.0022,0;2.814,2.4976,0;.8679,-.4978,0;1.7358,1.0056,0;4.224,1.6775,0;3.817,2.5999,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;6.6267,8.0446,0;.8716,.5009,0;5.0709,.2927,0;2.6026,.5124,0;-.3641,-1.3665,0;-1.3665,.3641,0;6.4844,5.545,0;8.4844,5.5384,0;6.2396,1.6798,0;1.9909,-1.8399,0;-.8653,-.5012,0;7.4844,5.5417,0;5.7424,2.5475,0;2.6037,-1.4989,0;7.4745,2.5417,0;5.7557,6.5474,0;2.2893,-3.5461,0;-2.5974,-.5037,0;3.6177,-2.4346,0;-1.7292,-2.0025,0;3.4586,4.3128,0;5.2453,3.4151,0;7.4878,6.5417,0;-.4337,1.2543,0;6.1813,4.296,0;7.9133,4.2903,0;.5458,1.8958,0;1.19,1.8958,0;3.9671,.0895,0;3.6457,-.4677,0;2.3169,2.5515,0;2.8156,2.9976,0;.5468,-.8811,0;1.7357,1.5056,0;4.5166,1.272,0;4.293,2.7529,0;6.1267,8.0462,0;7.1267,8.0429,0;6.6284,8.5446,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;5.2745,.7494,0;4.8673,-.1639,0;5.5276,.0891,0;3.1026,.5131,0;2.1026,.5117,0;2.6033,.0124,0;-.7967,-1.6172,0;-.1135,-1.7992,0;.0686,-1.1159,0;-1.7992,.1135,0;-.9339,.6147,0;-1.6172,.7967,0;6.4828,5.045,0;6.4861,6.045,0;5.9844,5.5467,0;8.4861,6.0384,0;8.4828,5.0384,0;8.9844,5.5367,0;6.6734,1.9283,0;5.8057,1.4312,0;6.4881,1.2459,0;1.6075,-2.1608,0;2.3744,-1.5191,0;3.9386,-2.818,0;-2.1619,-2.2531,0;3.8312,4.6462,0;5.4968,3.8473,0;
Duplicates	ChEBI183867_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183867_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183867_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183867_s0.sdf