CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183625_s0 (98427)

Formula C₃₀H₄₂O₇

MW 514.66

InChIKey FELIGGHUKPABHF-CSKMVECVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 7

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 1.71

logP 4.1957

PSA 128.97

MR 140.613

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -307.50859

PM7_Total_Energy_ev -6319.76942

PM7_Electronic_Energy_ev -67106.99308

PM7_Dipole_Debye 5.11676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.632

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 469.29

PM7_COSMO_Volue_cubic_ang 638.15

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 9.632

PM7_Energy_Gap_ev 8.79

PM7_Global_Hardness_ev 4.395

PM7_Global_Softness_ev 0.22753128555176336

PM7_Chemical_Potential_ev -5.237

PM7_Electronigativity_ev 5.237

PM7_Back_Donation_Energy_ev -1.09875

PM7_Electrophilicity_ev 3.12015574516496

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

SMILES C12=C(C(=O)CC3(C1(C(=O)CC3C(C)(CCC=C(C(=O)O)C)O)C)C)C4(CCC(C(C4CC2=O)(C)C)O)C

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

InChI 1/C30H42O7/c1-16(25(35)36)9-8-11-29(6,37)20-14-22(34)30(7)24-17(31)13-19-26(2,3)21(33)10-12-27(19,4)23(24)18(32)15-28(20,30)5/h9,19-21,33,37H,8,10-15H2,1-7H3,(H,35,36)/f/h35H

InChI_3D 1S/C30H42O7/c1-16(25(35)36)9-8-11-29(6,37)20-14-22(34)30(7)24-17(31)13-19-26(2,3)21(33)10-12-27(19,4)23(24)18(32)15-28(20,30)5/h9,19-21,33,37H,8,10-15H2,1-7H3,(H,35,36)/b16-9+/t19-,20+,21+,27+,28-,29-,30+/m1/s1

AuxInfo 1/1/N:21,25,26,23,24,27,22,28,6,12,29,13,9,11,10,7,3,4,14,15,16,5,2,1,8,20,18,19,30,17,31,32,36,33,34,35,37/E:(2,3)(35,36)/F:21,25,26,23,24,27,22,28,6,12,29,13,9,11,10,7,3,4,14,15,16,5,2,1,8,20,18,19,30,17,31,32,36,33,35,34,37/E:(2,3)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;w6;s7;s3;s4;s5;;s12;s9;s11;s12;s1s5;s2s13s14;s10s15s17;s14s16;s7;s17;s18;s19;s20;s20;;s6;s28;s15s27s29;d3;d4;d5;d8;s8;s16;s30;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;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;s29;s35;s36;s37;/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;2.4973,7.6003,0;3.4817,7.7761,0;2.6037,-.4989,0;3.4743,3.0237,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;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;1.8528,8.3649,0;4.605,.5421,0;3.246,1.8898,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;4.3402,-.4988,0;1.7301,3.0186,0;6.7977,.7981,0;3.8217,8.7166,0;4.1262,7.0115,0;-1.7237,.3022,0;3.3262,3.7215,0;1.6652,6.5719,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;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;2.2351,8.6871,0;1.4705,8.0426,0;1.5306,8.7472,0;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;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.1842,6.2174,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;4.6184,7.0994,0;-2.0447,-.0811,0;3.4142,3.2293,0;

Duplicates ChEBI183625_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183625_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183625_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183625_s0.sdf

Formula	C₃₀H₄₂O₇
MW	514.66
InChIKey	FELIGGHUKPABHF-CSKMVECVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	7
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	1.71
logP	4.1957
PSA	128.97
MR	140.613
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-307.50859
PM7_Total_Energy_ev	-6319.76942
PM7_Electronic_Energy_ev	-67106.99308
PM7_Dipole_Debye	5.11676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.632
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	469.29
PM7_COSMO_Volue_cubic_ang	638.15
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	9.632
PM7_Energy_Gap_ev	8.79
PM7_Global_Hardness_ev	4.395
PM7_Global_Softness_ev	0.22753128555176336
PM7_Chemical_Potential_ev	-5.237
PM7_Electronigativity_ev	5.237
PM7_Back_Donation_Energy_ev	-1.09875
PM7_Electrophilicity_ev	3.12015574516496
OPENEYE_Name	(~{E},6~{R})-6-hydroxy-6-[(3~{S},5~{S},10~{S},13~{R},14~{R},17~{S})-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoic acid
SMILES	C12=C(C(=O)CC3(C1(C(=O)CC3C(C)(CCC=C(C(=O)O)C)O)C)C)C4(CCC(C(C4CC2=O)(C)C)O)C
Canonical_SMILES	OC(=O)/C(=C/CC[C@]([C@H]1CC(=O)[C@@]2([C@]1(C)CC(=O)C1=C2C(=O)C[C@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)/C
InChI	1/C30H42O7/c1-16(25(35)36)9-8-11-29(6,37)20-14-22(34)30(7)24-17(31)13-19-26(2,3)21(33)10-12-27(19,4)23(24)18(32)15-28(20,30)5/h9,19-21,33,37H,8,10-15H2,1-7H3,(H,35,36)/f/h35H
InChI_3D	1S/C30H42O7/c1-16(25(35)36)9-8-11-29(6,37)20-14-22(34)30(7)24-17(31)13-19-26(2,3)21(33)10-12-27(19,4)23(24)18(32)15-28(20,30)5/h9,19-21,33,37H,8,10-15H2,1-7H3,(H,35,36)/b16-9+/t19-,20+,21+,27+,28-,29-,30+/m1/s1
AuxInfo	1/1/N:21,25,26,23,24,27,22,28,6,12,29,13,9,11,10,7,3,4,14,15,16,5,2,1,8,20,18,19,30,17,31,32,36,33,34,35,37/E:(2,3)(35,36)/F:21,25,26,23,24,27,22,28,6,12,29,13,9,11,10,7,3,4,14,15,16,5,2,1,8,20,18,19,30,17,31,32,36,33,35,34,37/E:(2,3)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;w6;s7;s3;s4;s5;;s12;s9;s11;s12;s1s5;s2s13s14;s10s15s17;s14s16;s7;s17;s18;s19;s20;s20;;s6;s28;s15s27s29;d3;d4;d5;d8;s8;s16;s30;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;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;s29;s35;s36;s37;/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;2.4973,7.6003,0;3.4817,7.7761,0;2.6037,-.4989,0;3.4743,3.0237,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;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;1.8528,8.3649,0;4.605,.5421,0;3.246,1.8898,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;4.3402,-.4988,0;1.7301,3.0186,0;6.7977,.7981,0;3.8217,8.7166,0;4.1262,7.0115,0;-1.7237,.3022,0;3.3262,3.7215,0;1.6652,6.5719,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;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;2.2351,8.6871,0;1.4705,8.0426,0;1.5306,8.7472,0;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;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.1842,6.2174,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;4.6184,7.0994,0;-2.0447,-.0811,0;3.4142,3.2293,0;
Duplicates	ChEBI183625_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183625_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183625_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183625_s0.sdf