CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183522_s0_t0 (98335)

Formula C₃₀H₄₂O₈

MW 530.66

InChIKey LCIUOVOXWPIXOR-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 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 0.54

logP 3.3105

PSA 146.04

MR 141.249

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -369.12367

PM7_Total_Energy_ev -6615.78113

PM7_Electronic_Energy_ev -70990.28808

PM7_Dipole_Debye 4.19629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.808

PM7_LUMO_Energy_ev -0.659

PM7_COSMO_Area_square_ang 471.05

PM7_COSMO_Volue_cubic_ang 650.2

PM7_Electron_Affinity_ev 0.659

PM7_Ionization_Energy_ev 9.808

PM7_Energy_Gap_ev 9.149

PM7_Global_Hardness_ev 4.5745

PM7_Global_Softness_ev 0.21860312602470217

PM7_Chemical_Potential_ev -5.2335

PM7_Electronigativity_ev 5.2335

PM7_Back_Donation_Energy_ev -1.143625

PM7_Electrophilicity_ev 2.9937175920865666

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

SMILES C12=C(C(CC3C1(CCC(=O)C3(C)C)C)O)C4(C(=O)CC(C4(C(C2=O)O)C)C(C)CC(=O)CC(C(=O)O)C)C

Canonical_SMILES O=C(C[C@H](C(=O)O)C)C[C@H]([C@@H]1CC(=O)[C@]2([C@@]1(C)[C@H](O)C(=O)C1=C2[C@@H](O)C[C@H]2[C@]1(C)CCC(=O)C2(C)C)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/h14-15,17-19,25,32,36H,8-13H2,1-7H3,(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/h14-15,17-19,25,32,36H,8-13H2,1-7H3,(H,37,38)/t14-,15-,17+,18+,19-,25-,28+,29-,30-/m1/s1

AuxInfo 1/1/N:26,25,22,23,20,24,21,9,10,28,27,8,11,30,29,6,15,12,14,5,4,2,1,3,13,7,18,16,19,17,34,37,33,32,31,38,35,36/E:(3,4)(37,38)/F:26,25,22,23,20,24,21,9,10,28,27,8,11,30,29,6,15,12,14,5,4,2,1,3,13,7,18,16,19,17,34,37,33,32,31,38,36,35/E:(3,4)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s4;s5;s9;;s2s11;s3;s11;s8;s1s10s14;s2s4;s5s14;s13s15s17;s16;s17;s18;s18;s19;;;s6;s6;s7s25s27;s15s26s28;d3;d4;d5;d6;d7;s7;s12;s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s36;s37;s38;/rC:2.6012,1.5123,0;3.4759,1.0071,0;2.5967,2.5196,0;6.0915,1.5061,0;;5.6201,5.655,0;6.2528,7.7996,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;3.4743,3.0237,0;1.7371,0,0;5.2187,3.0279,0;1.7358,1.0056,0;4.3477,1.5084,0;.8679,-.4977,0;4.349,2.5184,0;2.6037,.5088,0;4.798,-.1827,0;1.5096,-1.2646,0;-.256,-1.8391,0;5.2163,2.0206,0;5.0926,8.6082,0;3.4464,5.1306,0;5.4442,6.6394,0;4.8555,5.0105,0;5.2684,7.6238,0;4.0908,4.366,0;1.7301,3.0186,0;6.7977,.7981,0;-.8653,-.5013,0;6.5605,5.315,0;6.5928,8.7401,0;6.8973,7.035,0;4.0711,-1.643,0;2.8327,3.7907,0;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;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.796,3.4064,0;1.3044,.2505,0;5.5408,3.4103,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.2812,-.054,0;4.3149,-.3113,0;4.9267,-.6658,0;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;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;5.5848,8.6961,0;4.6004,8.5203,0;5.0047,9.1004,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.9365,6.7273,0;4.952,6.5515,0;4.5332,5.3928,0;5.1777,4.6282,0;4.7762,7.5359,0;3.7085,4.0437,0;7.3895,7.1229,0;4.5634,-1.7305,0;2.3402,3.7047,0;

Duplicates ChEBI183522_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183522_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183522_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183522_s0_t0.sdf

Formula	C₃₀H₄₂O₈
MW	530.66
InChIKey	LCIUOVOXWPIXOR-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	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	0.54
logP	3.3105
PSA	146.04
MR	141.249
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-369.12367
PM7_Total_Energy_ev	-6615.78113
PM7_Electronic_Energy_ev	-70990.28808
PM7_Dipole_Debye	4.19629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.808
PM7_LUMO_Energy_ev	-0.659
PM7_COSMO_Area_square_ang	471.05
PM7_COSMO_Volue_cubic_ang	650.2
PM7_Electron_Affinity_ev	0.659
PM7_Ionization_Energy_ev	9.808
PM7_Energy_Gap_ev	9.149
PM7_Global_Hardness_ev	4.5745
PM7_Global_Softness_ev	0.21860312602470217
PM7_Chemical_Potential_ev	-5.2335
PM7_Electronigativity_ev	5.2335
PM7_Back_Donation_Energy_ev	-1.143625
PM7_Electrophilicity_ev	2.9937175920865666
OPENEYE_Name	(2~{R},6~{R})-6-[(5~{S},7~{S},10~{S},12~{S},13~{S},14~{S},17~{S})-7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxo-heptanoic acid
SMILES	C12=C(C(CC3C1(CCC(=O)C3(C)C)C)O)C4(C(=O)CC(C4(C(C2=O)O)C)C(C)CC(=O)CC(C(=O)O)C)C
Canonical_SMILES	O=C(C[C@H](C(=O)O)C)C[C@H]([C@@H]1CC(=O)[C@]2([C@@]1(C)[C@H](O)C(=O)C1=C2[C@@H](O)C[C@H]2[C@]1(C)CCC(=O)C2(C)C)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/h14-15,17-19,25,32,36H,8-13H2,1-7H3,(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/h14-15,17-19,25,32,36H,8-13H2,1-7H3,(H,37,38)/t14-,15-,17+,18+,19-,25-,28+,29-,30-/m1/s1
AuxInfo	1/1/N:26,25,22,23,20,24,21,9,10,28,27,8,11,30,29,6,15,12,14,5,4,2,1,3,13,7,18,16,19,17,34,37,33,32,31,38,35,36/E:(3,4)(37,38)/F:26,25,22,23,20,24,21,9,10,28,27,8,11,30,29,6,15,12,14,5,4,2,1,3,13,7,18,16,19,17,34,37,33,32,31,38,36,35/E:(3,4)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s4;s5;s9;;s2s11;s3;s11;s8;s1s10s14;s2s4;s5s14;s13s15s17;s16;s17;s18;s18;s19;;;s6;s6;s7s25s27;s15s26s28;d3;d4;d5;d6;d7;s7;s12;s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s36;s37;s38;/rC:2.6012,1.5123,0;3.4759,1.0071,0;2.5967,2.5196,0;6.0915,1.5061,0;;5.6201,5.655,0;6.2528,7.7996,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;3.4743,3.0237,0;1.7371,0,0;5.2187,3.0279,0;1.7358,1.0056,0;4.3477,1.5084,0;.8679,-.4977,0;4.349,2.5184,0;2.6037,.5088,0;4.798,-.1827,0;1.5096,-1.2646,0;-.256,-1.8391,0;5.2163,2.0206,0;5.0926,8.6082,0;3.4464,5.1306,0;5.4442,6.6394,0;4.8555,5.0105,0;5.2684,7.6238,0;4.0908,4.366,0;1.7301,3.0186,0;6.7977,.7981,0;-.8653,-.5013,0;6.5605,5.315,0;6.5928,8.7401,0;6.8973,7.035,0;4.0711,-1.643,0;2.8327,3.7907,0;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;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.796,3.4064,0;1.3044,.2505,0;5.5408,3.4103,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.2812,-.054,0;4.3149,-.3113,0;4.9267,-.6658,0;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;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;5.5848,8.6961,0;4.6004,8.5203,0;5.0047,9.1004,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.9365,6.7273,0;4.952,6.5515,0;4.5332,5.3928,0;5.1777,4.6282,0;4.7762,7.5359,0;3.7085,4.0437,0;7.3895,7.1229,0;4.5634,-1.7305,0;2.3402,3.7047,0;
Duplicates	ChEBI183522_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183522_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183522_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183522_s0_t0.sdf