CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183579_t0 (98383)

Formula C₃₀H₄₄O₈

MW 532.67

InChIKey SFQSUCWHIWDMMD-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 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.02

logP 2.8142

PSA 152.36

MR 142.699

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -360.49715

PM7_Total_Energy_ev -6642.04125

PM7_Electronic_Energy_ev -72533.94682

PM7_Dipole_Debye 6.44404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.835

PM7_LUMO_Energy_ev -0.523

PM7_COSMO_Area_square_ang 474.23

PM7_COSMO_Volue_cubic_ang 659.1

PM7_Electron_Affinity_ev 0.523

PM7_Ionization_Energy_ev 9.835

PM7_Energy_Gap_ev 9.312

PM7_Global_Hardness_ev 4.656

PM7_Global_Softness_ev 0.21477663230240548

PM7_Chemical_Potential_ev -5.179

PM7_Electronigativity_ev 5.179

PM7_Back_Donation_Energy_ev -1.164

PM7_Electrophilicity_ev 2.8803738187285224

OPENEYE_Name (~{E},4~{S},6~{R})-4-hydroxy-2-methyl-6-[(3~{S},5~{R},7~{S},10~{S},12~{S},13~{R},14~{R},17~{R})-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]hept-2-enoic 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(C=C(C(=O)O)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=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/h11,14,16-20,25,31-33,36H,8-10,12-13H2,1-7H3,(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/h11,14,16-20,25,31-33,36H,8-10,12-13H2,1-7H3,(H,37,38)/b15-11+/t14-,16+,17-,18+,19+,20+,25-,28+,29+,30+/m1/s1

AuxInfo 1/1/N:27,21,25,26,22,24,23,9,10,28,5,8,11,30,6,29,15,12,14,16,4,2,1,3,13,7,20,17,19,18,38,35,37,32,31,36,33,34/E:(3,4)(37,38)/F:27,21,25,26,22,24,23,9,10,28,5,8,11,30,6,29,15,12,14,16,4,2,1,3,13,7,20,17,19,18,38,35,37,32,31,36,34,33/E:(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w5;s6;s4;;s9;;s2s11;s3;s11;s8;s9;s1s10s14;s2s4;s13s15s18;s14s16;s6;s17;s18;s19;s20;s20;;;s5s28;s15s27s28;d3;d4;d7;s7;s12;s13;s16;s29;s5;s8;s8;s9;s9;s10;s10;s11;s11;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;s34;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;6.3847,6.2994,0;6.2089,7.2839,0;5.2684,7.6238,0;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;6.9735,7.9283,0;3.246,1.8898,0;4.605,.5421,0;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;1.7301,3.0186,0;6.7977,.7981,0;5.0926,8.6082,0;4.5038,6.9793,0;4.0711,-1.643,0;2.8327,3.7907,0;-1.7237,.3022,0;6.2646,4.8903,0;6.8549,6.1295,0;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;6.6512,8.3106,0;7.2957,7.546,0;7.3558,8.2506,0;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;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;4.5634,-1.7305,0;2.3402,3.7047,0;-2.0447,-.0811,0;6.7568,4.9783,0;

Duplicates ChEBI183579_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183579_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183579_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183579_t0.sdf

Formula	C₃₀H₄₄O₈
MW	532.67
InChIKey	SFQSUCWHIWDMMD-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	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.02
logP	2.8142
PSA	152.36
MR	142.699
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-360.49715
PM7_Total_Energy_ev	-6642.04125
PM7_Electronic_Energy_ev	-72533.94682
PM7_Dipole_Debye	6.44404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.835
PM7_LUMO_Energy_ev	-0.523
PM7_COSMO_Area_square_ang	474.23
PM7_COSMO_Volue_cubic_ang	659.1
PM7_Electron_Affinity_ev	0.523
PM7_Ionization_Energy_ev	9.835
PM7_Energy_Gap_ev	9.312
PM7_Global_Hardness_ev	4.656
PM7_Global_Softness_ev	0.21477663230240548
PM7_Chemical_Potential_ev	-5.179
PM7_Electronigativity_ev	5.179
PM7_Back_Donation_Energy_ev	-1.164
PM7_Electrophilicity_ev	2.8803738187285224
OPENEYE_Name	(~{E},4~{S},6~{R})-4-hydroxy-2-methyl-6-[(3~{S},5~{R},7~{S},10~{S},12~{S},13~{R},14~{R},17~{R})-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]hept-2-enoic 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(C=C(C(=O)O)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=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/h11,14,16-20,25,31-33,36H,8-10,12-13H2,1-7H3,(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/h11,14,16-20,25,31-33,36H,8-10,12-13H2,1-7H3,(H,37,38)/b15-11+/t14-,16+,17-,18+,19+,20+,25-,28+,29+,30+/m1/s1
AuxInfo	1/1/N:27,21,25,26,22,24,23,9,10,28,5,8,11,30,6,29,15,12,14,16,4,2,1,3,13,7,20,17,19,18,38,35,37,32,31,36,33,34/E:(3,4)(37,38)/F:27,21,25,26,22,24,23,9,10,28,5,8,11,30,6,29,15,12,14,16,4,2,1,3,13,7,20,17,19,18,38,35,37,32,31,36,34,33/E:(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w5;s6;s4;;s9;;s2s11;s3;s11;s8;s9;s1s10s14;s2s4;s13s15s18;s14s16;s6;s17;s18;s19;s20;s20;;;s5s28;s15s27s28;d3;d4;d7;s7;s12;s13;s16;s29;s5;s8;s8;s9;s9;s10;s10;s11;s11;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;s34;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;6.3847,6.2994,0;6.2089,7.2839,0;5.2684,7.6238,0;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;6.9735,7.9283,0;3.246,1.8898,0;4.605,.5421,0;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;1.7301,3.0186,0;6.7977,.7981,0;5.0926,8.6082,0;4.5038,6.9793,0;4.0711,-1.643,0;2.8327,3.7907,0;-1.7237,.3022,0;6.2646,4.8903,0;6.8549,6.1295,0;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;6.6512,8.3106,0;7.2957,7.546,0;7.3558,8.2506,0;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;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;4.5634,-1.7305,0;2.3402,3.7047,0;-2.0447,-.0811,0;6.7568,4.9783,0;
Duplicates	ChEBI183579_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183579_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183579_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183579_t0.sdf