CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183541_t1 (98356)

Formula C₃₀H₄₁O₈

MW 529.65

InChIKey UVGCSZRXQHCZFR-HNZHEDJZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 80

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 8

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.79

logP 3.1664

PSA 146.04

MR 141.249

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -385.53437

PM7_Total_Energy_ev -6603.28715

PM7_Electronic_Energy_ev -70987.68019

PM7_Dipole_Debye 21.80276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.077

PM7_LUMO_Energy_ev 1.537

PM7_COSMO_Area_square_ang 463.16

PM7_COSMO_Volue_cubic_ang 649.96

PM7_Electron_Affinity_ev -1.537

PM7_Ionization_Energy_ev 5.077

PM7_Energy_Gap_ev 6.614

PM7_Global_Hardness_ev 3.307

PM7_Global_Softness_ev 0.3023888720895071

PM7_Chemical_Potential_ev -1.77

PM7_Electronigativity_ev 1.77

PM7_Back_Donation_Energy_ev -0.82675

PM7_Electrophilicity_ev 0.4736770486846084

OPENEYE_Name (~{E},4~{S},6~{R})-4-hydroxy-6-[(3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,12,15-tetraoxo-2,3,5,6,8,9,16,17-octahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoate

SMILES C12C(C(=O)C(=O)C3(C1(C(=O)CC3C(C)CC(C=C(C(=O)[O-])C)O)C)C)C4(CCC(C(C4CC2=O)(C)C)O)C

Canonical_SMILES O[C@@H](C[C@H]([C@H]1CC(=O)[C@@]2([C@]1(C)C(=O)C(=O)[C@H]1[C@H]2C(=O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)/C=C(/C(=O)O)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/h11,14,16-17,19-20,22-23,31,33H,8-10,12-13H2,1-7H3,(H,37,38)/p-1/fC30H41O8/q-1

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/h11,14,16-17,19-20,22-23,31,33H,8-10,12-13H2,1-7H3,(H,37,38)/b15-11+/t14-,16+,17-,19+,20+,22-,23-,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:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;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;d13;s16;s29;s1;s2;s6;s9;s9;s10;s10;s11;s11;s12;s12;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;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;2.1574,6.6598,0;1.173,6.484,0;.833,5.5435,0;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;.5285,7.2486,0;4.605,.5421,0;1.7356,2.7556,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;4.8555,5.0105,0;3.4464,5.1306,0;2.8019,5.8952,0;4.0908,4.366,0;4.3402,-.4988,0;1.7301,3.0186,0;6.7977,.7981,0;-.1514,5.3677,0;1.4775,4.7789,0;3.4755,4.0237,0;-1.7237,.3022,0;3.5665,6.5397,0;3.4764,1.5071,0;2.6027,1.0123,0;2.3274,7.13,0;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;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;.1462,6.9264,0;.9108,7.5708,0;.2062,7.6309,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;1.2356,2.7555,0;2.2356,2.7557,0;1.7355,3.2556,0;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;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.8287,5.4528,0;3.0641,4.8083,0;2.4196,5.573,0;3.7085,4.0437,0;-2.0447,-.0811,0;3.4786,7.0319,0;

Duplicates ChEBI183541_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183541_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183541_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183541_t1.sdf

Formula	C₃₀H₄₁O₈
MW	529.65
InChIKey	UVGCSZRXQHCZFR-HNZHEDJZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	80
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	8
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.79
logP	3.1664
PSA	146.04
MR	141.249
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-385.53437
PM7_Total_Energy_ev	-6603.28715
PM7_Electronic_Energy_ev	-70987.68019
PM7_Dipole_Debye	21.80276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.077
PM7_LUMO_Energy_ev	1.537
PM7_COSMO_Area_square_ang	463.16
PM7_COSMO_Volue_cubic_ang	649.96
PM7_Electron_Affinity_ev	-1.537
PM7_Ionization_Energy_ev	5.077
PM7_Energy_Gap_ev	6.614
PM7_Global_Hardness_ev	3.307
PM7_Global_Softness_ev	0.3023888720895071
PM7_Chemical_Potential_ev	-1.77
PM7_Electronigativity_ev	1.77
PM7_Back_Donation_Energy_ev	-0.82675
PM7_Electrophilicity_ev	0.4736770486846084
OPENEYE_Name	(~{E},4~{S},6~{R})-4-hydroxy-6-[(3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,12,15-tetraoxo-2,3,5,6,8,9,16,17-octahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoate
SMILES	C12C(C(=O)C(=O)C3(C1(C(=O)CC3C(C)CC(C=C(C(=O)[O-])C)O)C)C)C4(CCC(C(C4CC2=O)(C)C)O)C
Canonical_SMILES	O[C@@H](C[C@H]([C@H]1CC(=O)[C@@]2([C@]1(C)C(=O)C(=O)[C@H]1[C@H]2C(=O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)/C=C(/C(=O)O)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/h11,14,16-17,19-20,22-23,31,33H,8-10,12-13H2,1-7H3,(H,37,38)/p-1/fC30H41O8/q-1
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/h11,14,16-17,19-20,22-23,31,33H,8-10,12-13H2,1-7H3,(H,37,38)/b15-11+/t14-,16+,17-,19+,20+,22-,23-,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:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;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;d13;s16;s29;s1;s2;s6;s9;s9;s10;s10;s11;s11;s12;s12;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;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;2.1574,6.6598,0;1.173,6.484,0;.833,5.5435,0;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;.5285,7.2486,0;4.605,.5421,0;1.7356,2.7556,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;4.8555,5.0105,0;3.4464,5.1306,0;2.8019,5.8952,0;4.0908,4.366,0;4.3402,-.4988,0;1.7301,3.0186,0;6.7977,.7981,0;-.1514,5.3677,0;1.4775,4.7789,0;3.4755,4.0237,0;-1.7237,.3022,0;3.5665,6.5397,0;3.4764,1.5071,0;2.6027,1.0123,0;2.3274,7.13,0;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;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;.1462,6.9264,0;.9108,7.5708,0;.2062,7.6309,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;1.2356,2.7555,0;2.2356,2.7557,0;1.7355,3.2556,0;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;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.8287,5.4528,0;3.0641,4.8083,0;2.4196,5.573,0;3.7085,4.0437,0;-2.0447,-.0811,0;3.4786,7.0319,0;
Duplicates	ChEBI183541_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183541_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183541_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183541_t1.sdf