CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191541 (105332)

Formula C₂₇H₃₆O₆

MW 456.58

InChIKey GLUXWRYPXYKXKV-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 6

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 4.3427

PSA 105.58

MR 124.505

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.00086

PM7_Total_Energy_ev -5575.33811

PM7_Electronic_Energy_ev -55165.64761

PM7_Dipole_Debye 3.59116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.866

PM7_LUMO_Energy_ev -1.078

PM7_COSMO_Area_square_ang 426.37

PM7_COSMO_Volue_cubic_ang 568.2

PM7_Electron_Affinity_ev 1.078

PM7_Ionization_Energy_ev 9.866

PM7_Energy_Gap_ev 8.788

PM7_Global_Hardness_ev 4.394

PM7_Global_Softness_ev 0.2275830678197542

PM7_Chemical_Potential_ev -5.472

PM7_Electronigativity_ev 5.472

PM7_Back_Donation_Energy_ev -1.0985

PM7_Electrophilicity_ev 3.4072353208921258

OPENEYE_Name (4~{R})-4-[(5~{R},10~{S},13~{R},14~{R},17~{R})-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid

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

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

InChI 1/C27H36O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-15,18H,7-13H2,1-6H3,(H,32,33)/f/h32H

InChI_3D 1S/C27H36O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-15,18H,7-13H2,1-6H3,(H,32,33)/t14-,15-,18+,25+,26-,27+/m1/s1

AuxInfo 1/1/N:24,21,22,20,23,19,26,25,11,12,10,8,9,27,14,3,4,13,6,5,7,2,1,17,16,18,15,28,29,31,30,32,33/E:(2,3)(32,33)/F:24,21,22,20,23,19,26,25,11,12,10,8,9,27,14,3,4,13,6,5,7,2,1,17,16,18,15,28,29,31,30,33,32/E:(2,3)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s3;s4;s5;s6;s11;s8;s10;s1s5;s2s12s13;s6s13;s9s14s15;s15;s16;s17;s17;s18;;s7;s25;s14s24s26;d3;d4;d5;d6;d7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s33;/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;2.6037,-.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;.8679,-.4977,0;4.349,2.5184,0;4.605,.5421,0;2.6037,.5088,0;1.5096,-1.2646,0;-.256,-1.8391,0;5.2163,2.0206,0;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;-.8653,-.5013,0;2.4973,7.6003,0;1.173,6.484,0;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;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;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;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;.8507,6.8663,0;

Duplicates ChEBI191541

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191541.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191541.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191541.sdf

Formula	C₂₇H₃₆O₆
MW	456.58
InChIKey	GLUXWRYPXYKXKV-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	6
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	4.3427
PSA	105.58
MR	124.505
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.00086
PM7_Total_Energy_ev	-5575.33811
PM7_Electronic_Energy_ev	-55165.64761
PM7_Dipole_Debye	3.59116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.866
PM7_LUMO_Energy_ev	-1.078
PM7_COSMO_Area_square_ang	426.37
PM7_COSMO_Volue_cubic_ang	568.2
PM7_Electron_Affinity_ev	1.078
PM7_Ionization_Energy_ev	9.866
PM7_Energy_Gap_ev	8.788
PM7_Global_Hardness_ev	4.394
PM7_Global_Softness_ev	0.2275830678197542
PM7_Chemical_Potential_ev	-5.472
PM7_Electronigativity_ev	5.472
PM7_Back_Donation_Energy_ev	-1.0985
PM7_Electrophilicity_ev	3.4072353208921258
OPENEYE_Name	(4~{R})-4-[(5~{R},10~{S},13~{R},14~{R},17~{R})-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C12=C(C(=O)CC3(C1(C(=O)CC3C(C)CCC(=O)O)C)C)C4(CCC(=O)C(C4CC2=O)(C)C)C
Canonical_SMILES	OC(=O)CC[C@H]([C@H]1CC(=O)[C@@]2([C@]1(C)CC(=O)C1=C2C(=O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C
InChI	1/C27H36O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-15,18H,7-13H2,1-6H3,(H,32,33)/f/h32H
InChI_3D	1S/C27H36O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-15,18H,7-13H2,1-6H3,(H,32,33)/t14-,15-,18+,25+,26-,27+/m1/s1
AuxInfo	1/1/N:24,21,22,20,23,19,26,25,11,12,10,8,9,27,14,3,4,13,6,5,7,2,1,17,16,18,15,28,29,31,30,32,33/E:(2,3)(32,33)/F:24,21,22,20,23,19,26,25,11,12,10,8,9,27,14,3,4,13,6,5,7,2,1,17,16,18,15,28,29,31,30,33,32/E:(2,3)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s3;s4;s5;s6;s11;s8;s10;s1s5;s2s12s13;s6s13;s9s14s15;s15;s16;s17;s17;s18;;s7;s25;s14s24s26;d3;d4;d5;d6;d7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s33;/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;2.6037,-.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;.8679,-.4977,0;4.349,2.5184,0;4.605,.5421,0;2.6037,.5088,0;1.5096,-1.2646,0;-.256,-1.8391,0;5.2163,2.0206,0;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;-.8653,-.5013,0;2.4973,7.6003,0;1.173,6.484,0;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;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;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;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;.8507,6.8663,0;
Duplicates	ChEBI191541
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191541.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191541.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191541.sdf