CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183541_t0 (98355)

Formula C₃₀H₄₂O₈

MW 530.66

InChIKey FKJPUWHTFMQAOG-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 8

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.04

logP 3.0224

PSA 149.2

MR 141.737

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -343.66903

PM7_Total_Energy_ev -6614.76639

PM7_Electronic_Energy_ev -71080.33475

PM7_Dipole_Debye 4.69919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.858

PM7_LUMO_Energy_ev -1.19

PM7_COSMO_Area_square_ang 470.75

PM7_COSMO_Volue_cubic_ang 654.02

PM7_Electron_Affinity_ev 1.19

PM7_Ionization_Energy_ev 9.858

PM7_Energy_Gap_ev 8.668

PM7_Global_Hardness_ev 4.334

PM7_Global_Softness_ev 0.23073373327180433

PM7_Chemical_Potential_ev -5.524

PM7_Electronigativity_ev 5.524

PM7_Back_Donation_Energy_ev -1.0835

PM7_Electrophilicity_ev 3.520371019843101

OPENEYE_Name (~{E},4~{S},6~{R})-6-[(3~{S},5~{R},10~{S},12~{S},13~{R},14~{R},17~{R})-3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methyl-hept-2-enoic acid

SMILES C12=C(C(=O)C(C3(C1(C(=O)CC3C(C)CC(C=C(C(=O)O)C)O)C)C)O)C4(CCC(C(C4CC2=O)(C)C)O)C

Canonical_SMILES O[C@H](/C=C(/C(=O)O)C)C[C@H]([C@H]1CC(=O)[C@@]2([C@]1(C)[C@H](O)C(=O)C1=C2C(=O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C

InChI 1/C30H42O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h11,14,16-17,19-20,25,31,33,36H,8-10,12-13H2,1-7H3,(H,37,38)/f/h37H

InChI_3D 1S/C30H42O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h11,14,16-17,19-20,25,31,33,36H,8-10,12-13H2,1-7H3,(H,37,38)/b15-11+/t14-,16+,17-,19+,20+,25-,28+,29+,30+/m1/s1

AuxInfo 1/1/N:27,21,25,26,23,24,22,11,12,28,6,10,9,30,7,29,15,3,14,16,5,1,2,4,13,8,20,18,19,17,38,31,37,33,32,36,34,35/E:(3,4)(37,38)/F:27,21,25,26,23,24,22,11,12,28,6,10,9,30,7,29,15,3,14,16,5,1,2,4,13,8,20,18,19,17,38,31,37,33,32,36,35,34/E:(3,4)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;w6;s7;s3;s5;;s11;s4;s9;s10;s11;s1s5;s2s12s14;s13s15s17;s14s16;s7;s17;s18;s19;s20;s20;;;s6s28;s15s27s28;d3;d4;d5;d8;s8;s13;s16;s29;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s30;s35;s36;s37;s38;/rC:3.4759,1.0071,0;2.6012,1.5123,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;6.3847,6.2994,0;6.2089,7.2839,0;5.2684,7.6238,0;2.6037,-.4989,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;1.7371,0,0;5.2187,3.0279,0;;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;.8679,-.4977,0;6.9735,7.9283,0;4.605,.5421,0;3.246,1.8898,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;3.4464,5.1306,0;4.8555,5.0105,0;5.6201,5.6549,0;4.0908,4.366,0;4.3402,-.4988,0;1.7301,3.0186,0;6.7977,.7981,0;5.0926,8.6082,0;4.5038,6.9793,0;2.8327,3.7907,0;-1.7237,.3022,0;6.2646,4.8903,0;6.8549,6.1295,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.796,3.4064,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;6.6512,8.3106,0;7.2957,7.546,0;7.3558,8.2506,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;2.9933,2.3213,0;3.4986,1.4583,0;3.6775,2.1425,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2978,6.0373,0;3.7085,4.0437,0;4.0336,7.1493,0;2.3402,3.7047,0;-2.0447,-.0811,0;6.7568,4.9783,0;

Duplicates ChEBI183541_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183541_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183541_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183541_t0.sdf

Formula	C₃₀H₄₂O₈
MW	530.66
InChIKey	FKJPUWHTFMQAOG-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	8
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.04
logP	3.0224
PSA	149.2
MR	141.737
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-343.66903
PM7_Total_Energy_ev	-6614.76639
PM7_Electronic_Energy_ev	-71080.33475
PM7_Dipole_Debye	4.69919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.858
PM7_LUMO_Energy_ev	-1.19
PM7_COSMO_Area_square_ang	470.75
PM7_COSMO_Volue_cubic_ang	654.02
PM7_Electron_Affinity_ev	1.19
PM7_Ionization_Energy_ev	9.858
PM7_Energy_Gap_ev	8.668
PM7_Global_Hardness_ev	4.334
PM7_Global_Softness_ev	0.23073373327180433
PM7_Chemical_Potential_ev	-5.524
PM7_Electronigativity_ev	5.524
PM7_Back_Donation_Energy_ev	-1.0835
PM7_Electrophilicity_ev	3.520371019843101
OPENEYE_Name	(~{E},4~{S},6~{R})-6-[(3~{S},5~{R},10~{S},12~{S},13~{R},14~{R},17~{R})-3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methyl-hept-2-enoic acid
SMILES	C12=C(C(=O)C(C3(C1(C(=O)CC3C(C)CC(C=C(C(=O)O)C)O)C)C)O)C4(CCC(C(C4CC2=O)(C)C)O)C
Canonical_SMILES	O[C@H](/C=C(/C(=O)O)C)C[C@H]([C@H]1CC(=O)[C@@]2([C@]1(C)[C@H](O)C(=O)C1=C2C(=O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C
InChI	1/C30H42O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h11,14,16-17,19-20,25,31,33,36H,8-10,12-13H2,1-7H3,(H,37,38)/f/h37H
InChI_3D	1S/C30H42O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h11,14,16-17,19-20,25,31,33,36H,8-10,12-13H2,1-7H3,(H,37,38)/b15-11+/t14-,16+,17-,19+,20+,25-,28+,29+,30+/m1/s1
AuxInfo	1/1/N:27,21,25,26,23,24,22,11,12,28,6,10,9,30,7,29,15,3,14,16,5,1,2,4,13,8,20,18,19,17,38,31,37,33,32,36,34,35/E:(3,4)(37,38)/F:27,21,25,26,23,24,22,11,12,28,6,10,9,30,7,29,15,3,14,16,5,1,2,4,13,8,20,18,19,17,38,31,37,33,32,36,35,34/E:(3,4)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;w6;s7;s3;s5;;s11;s4;s9;s10;s11;s1s5;s2s12s14;s13s15s17;s14s16;s7;s17;s18;s19;s20;s20;;;s6s28;s15s27s28;d3;d4;d5;d8;s8;s13;s16;s29;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s30;s35;s36;s37;s38;/rC:3.4759,1.0071,0;2.6012,1.5123,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;6.3847,6.2994,0;6.2089,7.2839,0;5.2684,7.6238,0;2.6037,-.4989,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;1.7371,0,0;5.2187,3.0279,0;;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;.8679,-.4977,0;6.9735,7.9283,0;4.605,.5421,0;3.246,1.8898,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;3.4464,5.1306,0;4.8555,5.0105,0;5.6201,5.6549,0;4.0908,4.366,0;4.3402,-.4988,0;1.7301,3.0186,0;6.7977,.7981,0;5.0926,8.6082,0;4.5038,6.9793,0;2.8327,3.7907,0;-1.7237,.3022,0;6.2646,4.8903,0;6.8549,6.1295,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.796,3.4064,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;6.6512,8.3106,0;7.2957,7.546,0;7.3558,8.2506,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;2.9933,2.3213,0;3.4986,1.4583,0;3.6775,2.1425,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2978,6.0373,0;3.7085,4.0437,0;4.0336,7.1493,0;2.3402,3.7047,0;-2.0447,-.0811,0;6.7568,4.9783,0;
Duplicates	ChEBI183541_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183541_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183541_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183541_t0.sdf