CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181879_s0 (97256)

Formula C₃₀H₄₆O₈

MW 534.69

InChIKey IXIMDUAPYHOVHL-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 89

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 8

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 1.48

logP 1.7007

PSA 158.68

MR 140.089

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -344.99902

PM7_Total_Energy_ev -6668.00617

PM7_Electronic_Energy_ev -74730.04219

PM7_Dipole_Debye 5.03552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.209

PM7_LUMO_Energy_ev 0.94

PM7_COSMO_Area_square_ang 451.72

PM7_COSMO_Volue_cubic_ang 639.68

PM7_Electron_Affinity_ev -0.94

PM7_Ionization_Energy_ev 9.209

PM7_Energy_Gap_ev 10.149

PM7_Global_Hardness_ev 5.0745

PM7_Global_Softness_ev 0.19706375012316485

PM7_Chemical_Potential_ev -4.1345

PM7_Electronigativity_ev 4.1345

PM7_Back_Donation_Energy_ev -1.268625

PM7_Electrophilicity_ev 1.6843127648044143

OPENEYE_Name (1~{R},2~{R},5~{S},6~{S},7~{R},8~{R},9~{R},10~{S},11~{S},14~{S},15~{R},17~{R},19~{R},20~{S})-7,8,9,19-tetrahydroxy-6,17-bis(hydroxymethyl)-2,6,10,17-tetramethyl-hexacyclo[12.8.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricos-12-ene-20-carboxylic acid

SMILES C1=CC23CC2(CCC4(C3CC(CC4O)(C)CO)C(=O)O)C5(C1C6(C(CC5)C(C(C(C6O)O)O)(C)CO)C)C

Canonical_SMILES OC[C@@]1(C)C[C@@H](O)[C@]2([C@H](C1)[C@@]13C=C[C@H]4[C@@]([C@]3(C1)CC2)(C)CC[C@H]1[C@]4(C)[C@@H](O)[C@@H](O)[C@@H]([C@]1(C)CO)O)C(=O)O

InChI 1/C30H46O8/c1-24(14-31)11-18-28-8-6-17-26(3,29(28,13-28)9-10-30(18,23(37)38)19(33)12-24)7-5-16-25(2,15-32)21(35)20(34)22(36)27(16,17)4/h6,8,16-22,31-36H,5,7,9-15H2,1-4H3,(H,37,38)/f/h37H

InChI_3D 1S/C30H46O8/c1-24(14-31)11-18-28-8-6-17-26(3,29(28,13-28)9-10-30(18,23(37)38)19(33)12-24)7-5-16-25(2,15-32)21(35)20(34)22(36)27(16,17)4/h6,8,16-22,31-36H,5,7,9-15H2,1-4H3,(H,37,38)/t16-,17+,18-,19-,20+,21+,22+,24-,25-,26-,27+,28-,29-,30+/m1/s1

AuxInfo 1/1/N:27,28,25,26,4,1,7,2,6,5,8,9,10,29,30,12,11,13,14,15,17,16,3,23,24,21,22,18,20,19,37,38,33,34,36,35,31,32/E:(37,38)/F:27,28,25,26,4,1,7,2,6,5,8,9,10,29,30,12,11,13,14,15,17,16,3,23,24,21,22,18,20,19,37,38,33,34,36,35,32,31/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;s4;;;;s1;s4;s8;s9;;s15;s15;s2s10s13;s3s5s13s14;s6s10s18;s7s11s20;s11s12s16;s8s9;s12s17;s21;s22;s23;s24;s23;s24;d3;s3;s14;s15;s16;s17;s29;s30;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s32;s33;s34;s35;s36;s37;s38;/rC:;-.5,-.866,0;.875,-4.9796,0;3,0,0;1,-3.4641,0;1.5,-2.5981,0;2.5,-.866,0;-1.5,-2.5981,0;-1.5,-4.3301,0;.5,-.866,0;1,0,0;2.5,.866,0;-.5,-2.5981,0;-.5,-4.3301,0;1.5,2.5981,0;1,1.7321,0;2.5,2.5981,0;0,-1.7321,0;0,-3.4641,0;1,-1.7321,0;1.5,-.866,0;1.5,.866,0;-2,-3.4641,0;3,1.732,0;2,0,0;2,1.732,0;-3.3406,-4.589,0;4.3406,2.8569,0;-3.3406,-2.3392,0;4.3406,.6072,0;.375,-5.8457,0;1.875,-4.9796,0;-.8039,-6.0535,0;-.1445,3.1966,0;.234,1.0893,0;2.1961,4.3215,0;-4.1066,-1.6964,0;5.1066,-.0356,0;-.25,.433,0;-1,-.866,0;3.383,.3214,0;3.383,-.3214,0;1.4698,-3.6351,0;.9132,-3.9565,0;1.883,-2.2767,0;1.883,-2.9195,0;2.9698,-1.037,0;2.4132,-1.3584,0;-1.9698,-2.4271,0;-1.4132,-2.1057,0;-1.4132,-4.8225,0;-1.9698,-4.5011,0;.117,-.5446,0;.883,-.5446,0;.75,.433,0;2.25,1.299,0;0,-2.5981,0;-.0302,-4.5011,0;1.5868,3.0905,0;.617,2.0534,0;2.9698,2.7691,0;1.567,.25,0;2.433,-.25,0;2.25,.433,0;2.433,1.482,0;1.567,1.982,0;2.25,2.1651,0;-3.0192,-4.972,0;-3.662,-4.206,0;-3.7236,-4.9104,0;4.0192,3.2399,0;4.7236,3.1783,0;4.662,2.4739,0;-3.662,-2.7222,0;-3.0192,-1.9562,0;4.662,.9902,0;4.0192,.2241,0;2.125,-5.4127,0;-1.2737,-6.2246,0;-.2313,3.689,0;-.2359,1.2603,0;2.5791,4.6429,0;-4.5765,-1.8674,0;5.5765,.1354,0;

Duplicates ChEBI181879_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181879_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181879_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181879_s0.sdf

Formula	C₃₀H₄₆O₈
MW	534.69
InChIKey	IXIMDUAPYHOVHL-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	89
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	8
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	1.48
logP	1.7007
PSA	158.68
MR	140.089
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-344.99902
PM7_Total_Energy_ev	-6668.00617
PM7_Electronic_Energy_ev	-74730.04219
PM7_Dipole_Debye	5.03552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.209
PM7_LUMO_Energy_ev	0.94
PM7_COSMO_Area_square_ang	451.72
PM7_COSMO_Volue_cubic_ang	639.68
PM7_Electron_Affinity_ev	-0.94
PM7_Ionization_Energy_ev	9.209
PM7_Energy_Gap_ev	10.149
PM7_Global_Hardness_ev	5.0745
PM7_Global_Softness_ev	0.19706375012316485
PM7_Chemical_Potential_ev	-4.1345
PM7_Electronigativity_ev	4.1345
PM7_Back_Donation_Energy_ev	-1.268625
PM7_Electrophilicity_ev	1.6843127648044143
OPENEYE_Name	(1~{R},2~{R},5~{S},6~{S},7~{R},8~{R},9~{R},10~{S},11~{S},14~{S},15~{R},17~{R},19~{R},20~{S})-7,8,9,19-tetrahydroxy-6,17-bis(hydroxymethyl)-2,6,10,17-tetramethyl-hexacyclo[12.8.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricos-12-ene-20-carboxylic acid
SMILES	C1=CC23CC2(CCC4(C3CC(CC4O)(C)CO)C(=O)O)C5(C1C6(C(CC5)C(C(C(C6O)O)O)(C)CO)C)C
Canonical_SMILES	OC[C@@]1(C)C[C@@H](O)[C@]2([C@H](C1)[C@@]13C=C[C@H]4[C@@]([C@]3(C1)CC2)(C)CC[C@H]1[C@]4(C)[C@@H](O)[C@@H](O)[C@@H]([C@]1(C)CO)O)C(=O)O
InChI	1/C30H46O8/c1-24(14-31)11-18-28-8-6-17-26(3,29(28,13-28)9-10-30(18,23(37)38)19(33)12-24)7-5-16-25(2,15-32)21(35)20(34)22(36)27(16,17)4/h6,8,16-22,31-36H,5,7,9-15H2,1-4H3,(H,37,38)/f/h37H
InChI_3D	1S/C30H46O8/c1-24(14-31)11-18-28-8-6-17-26(3,29(28,13-28)9-10-30(18,23(37)38)19(33)12-24)7-5-16-25(2,15-32)21(35)20(34)22(36)27(16,17)4/h6,8,16-22,31-36H,5,7,9-15H2,1-4H3,(H,37,38)/t16-,17+,18-,19-,20+,21+,22+,24-,25-,26-,27+,28-,29-,30+/m1/s1
AuxInfo	1/1/N:27,28,25,26,4,1,7,2,6,5,8,9,10,29,30,12,11,13,14,15,17,16,3,23,24,21,22,18,20,19,37,38,33,34,36,35,31,32/E:(37,38)/F:27,28,25,26,4,1,7,2,6,5,8,9,10,29,30,12,11,13,14,15,17,16,3,23,24,21,22,18,20,19,37,38,33,34,36,35,32,31/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;s4;;;;s1;s4;s8;s9;;s15;s15;s2s10s13;s3s5s13s14;s6s10s18;s7s11s20;s11s12s16;s8s9;s12s17;s21;s22;s23;s24;s23;s24;d3;s3;s14;s15;s16;s17;s29;s30;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s32;s33;s34;s35;s36;s37;s38;/rC:;-.5,-.866,0;.875,-4.9796,0;3,0,0;1,-3.4641,0;1.5,-2.5981,0;2.5,-.866,0;-1.5,-2.5981,0;-1.5,-4.3301,0;.5,-.866,0;1,0,0;2.5,.866,0;-.5,-2.5981,0;-.5,-4.3301,0;1.5,2.5981,0;1,1.7321,0;2.5,2.5981,0;0,-1.7321,0;0,-3.4641,0;1,-1.7321,0;1.5,-.866,0;1.5,.866,0;-2,-3.4641,0;3,1.732,0;2,0,0;2,1.732,0;-3.3406,-4.589,0;4.3406,2.8569,0;-3.3406,-2.3392,0;4.3406,.6072,0;.375,-5.8457,0;1.875,-4.9796,0;-.8039,-6.0535,0;-.1445,3.1966,0;.234,1.0893,0;2.1961,4.3215,0;-4.1066,-1.6964,0;5.1066,-.0356,0;-.25,.433,0;-1,-.866,0;3.383,.3214,0;3.383,-.3214,0;1.4698,-3.6351,0;.9132,-3.9565,0;1.883,-2.2767,0;1.883,-2.9195,0;2.9698,-1.037,0;2.4132,-1.3584,0;-1.9698,-2.4271,0;-1.4132,-2.1057,0;-1.4132,-4.8225,0;-1.9698,-4.5011,0;.117,-.5446,0;.883,-.5446,0;.75,.433,0;2.25,1.299,0;0,-2.5981,0;-.0302,-4.5011,0;1.5868,3.0905,0;.617,2.0534,0;2.9698,2.7691,0;1.567,.25,0;2.433,-.25,0;2.25,.433,0;2.433,1.482,0;1.567,1.982,0;2.25,2.1651,0;-3.0192,-4.972,0;-3.662,-4.206,0;-3.7236,-4.9104,0;4.0192,3.2399,0;4.7236,3.1783,0;4.662,2.4739,0;-3.662,-2.7222,0;-3.0192,-1.9562,0;4.662,.9902,0;4.0192,.2241,0;2.125,-5.4127,0;-1.2737,-6.2246,0;-.2313,3.689,0;-.2359,1.2603,0;2.5791,4.6429,0;-4.5765,-1.8674,0;5.5765,.1354,0;
Duplicates	ChEBI181879_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181879_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181879_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181879_s0.sdf