CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2873 (875)

Formula C₃₀H₄₈O₅

MW 488.71

InChIKey JXSVIVRDWWRQRT-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.34

logP 5.0327

PSA 97.99

MR 139.237

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.11971

PM7_Total_Energy_ev -5810.99722

PM7_Electronic_Energy_ev -65263.79062

PM7_Dipole_Debye 2.10886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.161

PM7_LUMO_Energy_ev 1.023

PM7_COSMO_Area_square_ang 447.08

PM7_COSMO_Volue_cubic_ang 625.69

PM7_Electron_Affinity_ev -1.023

PM7_Ionization_Energy_ev 9.161

PM7_Energy_Gap_ev 10.184

PM7_Global_Hardness_ev 5.092

PM7_Global_Softness_ev 0.19638648860958366

PM7_Chemical_Potential_ev -4.069

PM7_Electronigativity_ev 4.069

PM7_Back_Donation_Energy_ev -1.273

PM7_Electrophilicity_ev 1.6257620777690496

OPENEYE_Name (1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{R},10~{R},11~{R},12~{a}~{R},14~{b}~{S})-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6~{a},6~{b},9,12~{a}-hexamethyl-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-4~{a}-carboxylic acid

SMILES C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C4C1)(CC(C(C5(C)CO)O)O)C)C)C)C(=O)O)C)C

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

InChI 1/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/f/h34H

InChI_3D 1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1

AuxInfo 1/1/N:24,25,28,29,26,27,1,4,6,5,10,8,7,9,11,30,15,16,2,17,14,13,12,18,3,22,23,19,21,20,35,33,34,31,32/E:(34,35)/F:24,25,28,29,26,27,1,4,6,5,10,8,7,9,11,30,15,16,2,17,14,13,12,18,3,22,23,19,21,20,35,33,34,32,31/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s6;s7;s5;;s2;s4;s5;s6;s12s15;s11;s17;s2s7;s3s8s9s12;s10s13s19;s11s13s14;s14s18;s15;s16;s19;s21;s22;s23;s23;d3;s3;s17;s18;s30;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s32;s33;s34;s35;/rC:2.6401,2.5522,0;2.6493,1.5422,0;1.7763,-1.7449,0;3.5105,3.0678,0;6.1565,1.5628,0;;3.5418,.0098,0;.8855,-.5114,0;2.6562,-.5039,0;5.281,1.0517,0;5.2574,4.0777,0;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;.0015,1.0247,0;.8832,1.536,0;6.1179,4.5898,0;6.9982,4.0965,0;3.5317,1.0396,0;1.7702,.0051,0;4.4023,1.5534,0;5.2686,3.0777,0;7.0072,3.0915,0;-1.722,.7214,0;1.5234,2.3042,0;3.524,2.0396,0;5.2662,2.057,0;6.1298,3.586,0;8.7278,3.411,0;7.6207,1.4526,0;.912,-2.2479,0;2.6441,-2.2419,0;4.9756,5.9155,0;7.5777,5.7478,0;7.9713,.516,0;2.2046,2.7978,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;-.1713,-.4697,0;-.4923,.0873,0;4.0336,.1002,0;3.715,-.4593,0;1.2081,-.8934,0;.5647,-.8949,0;2.9784,-.8863,0;2.3356,-.8876,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;2.2028,.7804,0;4.3943,3.0674,0;6.1389,3.082,0;-.1699,1.4944,0;.5608,1.9182,0;6.4343,4.977,0;7.4915,4.0147,0;-1.6354,.229,0;-1.8087,1.2138,0;-2.2145,.6347,0;1.9075,1.9841,0;1.1393,2.6243,0;1.8435,2.6883,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;5.518,1.6251,0;5.0144,2.489,0;5.6982,2.3088,0;5.8757,4.0166,0;6.3839,3.1554,0;6.5604,3.8401,0;8.6365,3.9026,0;8.8191,2.9194,0;9.2194,3.5022,0;8.089,1.6279,0;7.1525,1.2773,0;2.6458,-2.7419,0;5.1404,6.3876,0;8.0691,5.8403,0;8.4645,.4337,0;

Duplicates ChEBI2873;ChEBI67950

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2873.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2873.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2873.sdf

Formula	C₃₀H₄₈O₅
MW	488.71
InChIKey	JXSVIVRDWWRQRT-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.34
logP	5.0327
PSA	97.99
MR	139.237
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.11971
PM7_Total_Energy_ev	-5810.99722
PM7_Electronic_Energy_ev	-65263.79062
PM7_Dipole_Debye	2.10886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.161
PM7_LUMO_Energy_ev	1.023
PM7_COSMO_Area_square_ang	447.08
PM7_COSMO_Volue_cubic_ang	625.69
PM7_Electron_Affinity_ev	-1.023
PM7_Ionization_Energy_ev	9.161
PM7_Energy_Gap_ev	10.184
PM7_Global_Hardness_ev	5.092
PM7_Global_Softness_ev	0.19638648860958366
PM7_Chemical_Potential_ev	-4.069
PM7_Electronigativity_ev	4.069
PM7_Back_Donation_Energy_ev	-1.273
PM7_Electrophilicity_ev	1.6257620777690496
OPENEYE_Name	(1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{R},10~{R},11~{R},12~{a}~{R},14~{b}~{S})-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6~{a},6~{b},9,12~{a}-hexamethyl-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-4~{a}-carboxylic acid
SMILES	C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C4C1)(CC(C(C5(C)CO)O)O)C)C)C)C(=O)O)C)C
Canonical_SMILES	OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C
InChI	1/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/f/h34H
InChI_3D	1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
AuxInfo	1/1/N:24,25,28,29,26,27,1,4,6,5,10,8,7,9,11,30,15,16,2,17,14,13,12,18,3,22,23,19,21,20,35,33,34,31,32/E:(34,35)/F:24,25,28,29,26,27,1,4,6,5,10,8,7,9,11,30,15,16,2,17,14,13,12,18,3,22,23,19,21,20,35,33,34,32,31/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s6;s7;s5;;s2;s4;s5;s6;s12s15;s11;s17;s2s7;s3s8s9s12;s10s13s19;s11s13s14;s14s18;s15;s16;s19;s21;s22;s23;s23;d3;s3;s17;s18;s30;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s32;s33;s34;s35;/rC:2.6401,2.5522,0;2.6493,1.5422,0;1.7763,-1.7449,0;3.5105,3.0678,0;6.1565,1.5628,0;;3.5418,.0098,0;.8855,-.5114,0;2.6562,-.5039,0;5.281,1.0517,0;5.2574,4.0777,0;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;.0015,1.0247,0;.8832,1.536,0;6.1179,4.5898,0;6.9982,4.0965,0;3.5317,1.0396,0;1.7702,.0051,0;4.4023,1.5534,0;5.2686,3.0777,0;7.0072,3.0915,0;-1.722,.7214,0;1.5234,2.3042,0;3.524,2.0396,0;5.2662,2.057,0;6.1298,3.586,0;8.7278,3.411,0;7.6207,1.4526,0;.912,-2.2479,0;2.6441,-2.2419,0;4.9756,5.9155,0;7.5777,5.7478,0;7.9713,.516,0;2.2046,2.7978,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;-.1713,-.4697,0;-.4923,.0873,0;4.0336,.1002,0;3.715,-.4593,0;1.2081,-.8934,0;.5647,-.8949,0;2.9784,-.8863,0;2.3356,-.8876,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;2.2028,.7804,0;4.3943,3.0674,0;6.1389,3.082,0;-.1699,1.4944,0;.5608,1.9182,0;6.4343,4.977,0;7.4915,4.0147,0;-1.6354,.229,0;-1.8087,1.2138,0;-2.2145,.6347,0;1.9075,1.9841,0;1.1393,2.6243,0;1.8435,2.6883,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;5.518,1.6251,0;5.0144,2.489,0;5.6982,2.3088,0;5.8757,4.0166,0;6.3839,3.1554,0;6.5604,3.8401,0;8.6365,3.9026,0;8.8191,2.9194,0;9.2194,3.5022,0;8.089,1.6279,0;7.1525,1.2773,0;2.6458,-2.7419,0;5.1404,6.3876,0;8.0691,5.8403,0;8.4645,.4337,0;
Duplicates	ChEBI2873;ChEBI67950
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2873.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2873.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2873.sdf