CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183539_s0_t0 (98352)

Formula C₃₀H₄₄O₈

MW 532.67

InChIKey BPJPBLZKOVIJQD-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 10

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 0.83

logP 3.1023

PSA 149.2

MR 142.211

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -380.56824

PM7_Total_Energy_ev -6642.86726

PM7_Electronic_Energy_ev -74003.37625

PM7_Dipole_Debye 5.95107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.681

PM7_LUMO_Energy_ev -0.296

PM7_COSMO_Area_square_ang 467.2

PM7_COSMO_Volue_cubic_ang 655.97

PM7_Electron_Affinity_ev 0.296

PM7_Ionization_Energy_ev 9.681

PM7_Energy_Gap_ev 9.385

PM7_Global_Hardness_ev 4.6925

PM7_Global_Softness_ev 0.21310602024507191

PM7_Chemical_Potential_ev -4.9885

PM7_Electronigativity_ev 4.9885

PM7_Back_Donation_Energy_ev -1.173125

PM7_Electrophilicity_ev 2.651585748534896

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

SMILES C12=C(C(CC3C1(CCC(C3(C)C)O)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)CC[C@@H](C2(C)C)O)C)C

InChI 1/C30H44O8/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/h14-15,17-20,25,32-33,36H,8-13H2,1-7H3,(H,37,38)/f/h37H

InChI_3D 1S/C30H44O8/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/h14-15,17-20,25,32-33,36H,8-13H2,1-7H3,(H,37,38)/t14-,15-,17+,18+,19-,20+,25-,28+,29-,30-/m1/s1

AuxInfo 1/1/N:26,25,23,24,20,22,21,8,9,28,27,7,10,30,29,5,14,11,13,15,4,2,1,3,12,6,19,16,18,17,33,36,38,32,31,37,34,35/E:(3,4)(37,38)/F:26,25,23,24,20,22,21,8,9,28,27,7,10,30,29,5,14,11,13,15,4,2,1,3,12,6,19,16,18,17,33,36,38,32,31,37,35,34/E:(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s4;;s8;;s2s10;s3;s10;s7;s8;s1s9s13;s2s4;s12s14s17;s13s15;s16;s17;s18;s19;s19;;;s5;s5;s6s25s27;s14s26s28;d3;d4;d5;d6;s6;s11;s12;s15;s7;s7;s8;s8;s9;s9;s10;s10;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;s35;s36;s37;s38;/rC:2.6012,1.5123,0;3.4759,1.0071,0;2.5967,2.5196,0;6.0915,1.5061,0;5.6201,5.6549,0;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;4.349,2.5184,0;.8679,-.4977,0;3.246,1.8898,0;4.605,.5421,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;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;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;-1.7237,.3022,0;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;-.1701,-.4702,0;2.9933,2.3213,0;3.4986,1.4583,0;3.6775,2.1425,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;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;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;5.1777,4.6282,0;4.5332,5.3928,0;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;-2.0447,-.0811,0;

Duplicates ChEBI183539_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183539_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183539_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183539_s0_t0.sdf

Formula	C₃₀H₄₄O₈
MW	532.67
InChIKey	BPJPBLZKOVIJQD-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	10
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	0.83
logP	3.1023
PSA	149.2
MR	142.211
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-380.56824
PM7_Total_Energy_ev	-6642.86726
PM7_Electronic_Energy_ev	-74003.37625
PM7_Dipole_Debye	5.95107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.681
PM7_LUMO_Energy_ev	-0.296
PM7_COSMO_Area_square_ang	467.2
PM7_COSMO_Volue_cubic_ang	655.97
PM7_Electron_Affinity_ev	0.296
PM7_Ionization_Energy_ev	9.681
PM7_Energy_Gap_ev	9.385
PM7_Global_Hardness_ev	4.6925
PM7_Global_Softness_ev	0.21310602024507191
PM7_Chemical_Potential_ev	-4.9885
PM7_Electronigativity_ev	4.9885
PM7_Back_Donation_Energy_ev	-1.173125
PM7_Electrophilicity_ev	2.651585748534896
OPENEYE_Name	(2~{R},6~{R})-2-methyl-4-oxo-6-[(3~{S},5~{S},7~{S},10~{S},12~{S},13~{S},14~{S},17~{S})-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]heptanoic acid
SMILES	C12=C(C(CC3C1(CCC(C3(C)C)O)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)CC[C@@H](C2(C)C)O)C)C
InChI	1/C30H44O8/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/h14-15,17-20,25,32-33,36H,8-13H2,1-7H3,(H,37,38)/f/h37H
InChI_3D	1S/C30H44O8/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/h14-15,17-20,25,32-33,36H,8-13H2,1-7H3,(H,37,38)/t14-,15-,17+,18+,19-,20+,25-,28+,29-,30-/m1/s1
AuxInfo	1/1/N:26,25,23,24,20,22,21,8,9,28,27,7,10,30,29,5,14,11,13,15,4,2,1,3,12,6,19,16,18,17,33,36,38,32,31,37,34,35/E:(3,4)(37,38)/F:26,25,23,24,20,22,21,8,9,28,27,7,10,30,29,5,14,11,13,15,4,2,1,3,12,6,19,16,18,17,33,36,38,32,31,37,35,34/E:(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s4;;s8;;s2s10;s3;s10;s7;s8;s1s9s13;s2s4;s12s14s17;s13s15;s16;s17;s18;s19;s19;;;s5;s5;s6s25s27;s14s26s28;d3;d4;d5;d6;s6;s11;s12;s15;s7;s7;s8;s8;s9;s9;s10;s10;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;s35;s36;s37;s38;/rC:2.6012,1.5123,0;3.4759,1.0071,0;2.5967,2.5196,0;6.0915,1.5061,0;5.6201,5.6549,0;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;4.349,2.5184,0;.8679,-.4977,0;3.246,1.8898,0;4.605,.5421,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;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;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;-1.7237,.3022,0;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;-.1701,-.4702,0;2.9933,2.3213,0;3.4986,1.4583,0;3.6775,2.1425,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;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;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;5.1777,4.6282,0;4.5332,5.3928,0;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;-2.0447,-.0811,0;
Duplicates	ChEBI183539_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183539_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183539_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183539_s0_t0.sdf