CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192868_s0_t0 (106373)

Formula C₂₇H₃₈O₈

MW 490.59

InChIKey HAVMVUFJSIMVDG-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 9

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 0

XLogP3 0

XLogP 0.13

logP 2.0777

PSA 149.2

MR 127.79

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -345.05502

PM7_Total_Energy_ev -6192.30876

PM7_Electronic_Energy_ev -64287.82799

PM7_Dipole_Debye 4.38272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.722

PM7_LUMO_Energy_ev -1.118

PM7_COSMO_Area_square_ang 433.26

PM7_COSMO_Volue_cubic_ang 596.14

PM7_Electron_Affinity_ev 1.118

PM7_Ionization_Energy_ev 9.722

PM7_Energy_Gap_ev 8.604

PM7_Global_Hardness_ev 4.302

PM7_Global_Softness_ev 0.23245002324500233

PM7_Chemical_Potential_ev -5.42

PM7_Electronigativity_ev 5.42

PM7_Back_Donation_Energy_ev -1.0755

PM7_Electrophilicity_ev 3.4142724314272432

OPENEYE_Name (4~{R})-4-[(3~{S},4~{R},5~{S},10~{S},12~{S},13~{S},14~{S},17~{S})-3,12-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

SMILES C12=C(C(=O)C(C3(C1(C(=O)CC3C(C)CCC(=O)O)C)C)O)C4(CCC(C(C4CC2=O)(C)CO)O)C

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

InChI 1/C27H38O8/c1-13(6-7-19(32)33)14-10-18(31)27(5)20-15(29)11-16-24(2,9-8-17(30)25(16,3)12-28)21(20)22(34)23(35)26(14,27)4/h13-14,16-17,23,28,30,35H,6-12H2,1-5H3,(H,32,33)/f/h32H

InChI_3D 1S/C27H38O8/c1-13(6-7-19(32)33)14-10-18(31)27(5)20-15(29)11-16-24(2,9-8-17(30)25(16,3)12-28)21(20)22(34)23(35)26(14,27)4/h13-14,16-17,23,28,30,35H,6-12H2,1-5H3,(H,32,33)/t13-,14+,16+,17+,23-,24+,25+,26-,27-/m1/s1

AuxInfo 1/1/N:23,20,22,21,19,26,24,9,10,8,7,25,27,13,3,12,14,5,6,1,2,4,11,16,18,17,15,35,28,34,30,31,32,29,33/E:(32,33)/F:23,20,22,21,19,26,24,9,10,8,7,25,27,13,3,12,14,5,6,1,2,4,11,16,18,17,15,35,28,34,30,32,31,29,33/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s3;s5;;s9;s4;s7;s8;s9;s1s5;s2s10s12;s11s13s15;s12s14;s15;s16;s17;s18;;s6;s18;s24;s13s23s26;d3;d4;d5;d6;s6;s11;s14;s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;s33;s34;s35;/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;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;4.605,.5421,0;3.246,1.8898,0;5.2163,2.0206,0;1.5096,-1.2646,0;4.8555,5.0105,0;2.8019,5.8952,0;-.256,-1.8391,0;3.4464,5.1306,0;4.0908,4.366,0;4.3402,-.4988,0;1.7301,3.0186,0;6.7977,.7981,0;2.4973,7.6003,0;1.173,6.484,0;2.8327,3.7907,0;-1.7237,.3022,0;-.8982,-2.6057,0;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;3.796,3.4064,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;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;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;.1273,-2.1602,0;-.6392,-1.518,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;.8507,6.8663,0;2.3402,3.7047,0;-2.0447,-.0811,0;-.7268,-3.0754,0;

Duplicates ChEBI192868_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192868_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192868_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192868_s0_t0.sdf

Formula	C₂₇H₃₈O₈
MW	490.59
InChIKey	HAVMVUFJSIMVDG-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	9
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	0
XLogP3	0
XLogP	0.13
logP	2.0777
PSA	149.2
MR	127.79
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-345.05502
PM7_Total_Energy_ev	-6192.30876
PM7_Electronic_Energy_ev	-64287.82799
PM7_Dipole_Debye	4.38272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.722
PM7_LUMO_Energy_ev	-1.118
PM7_COSMO_Area_square_ang	433.26
PM7_COSMO_Volue_cubic_ang	596.14
PM7_Electron_Affinity_ev	1.118
PM7_Ionization_Energy_ev	9.722
PM7_Energy_Gap_ev	8.604
PM7_Global_Hardness_ev	4.302
PM7_Global_Softness_ev	0.23245002324500233
PM7_Chemical_Potential_ev	-5.42
PM7_Electronigativity_ev	5.42
PM7_Back_Donation_Energy_ev	-1.0755
PM7_Electrophilicity_ev	3.4142724314272432
OPENEYE_Name	(4~{R})-4-[(3~{S},4~{R},5~{S},10~{S},12~{S},13~{S},14~{S},17~{S})-3,12-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C12=C(C(=O)C(C3(C1(C(=O)CC3C(C)CCC(=O)O)C)C)O)C4(CCC(C(C4CC2=O)(C)CO)O)C
Canonical_SMILES	OC[C@]1(C)[C@@H](O)CC[C@]2([C@@H]1CC(=O)C1=C2C(=O)[C@H]([C@@]2([C@]1(C)C(=O)C[C@H]2[C@@H](CCC(=O)O)C)C)O)C
InChI	1/C27H38O8/c1-13(6-7-19(32)33)14-10-18(31)27(5)20-15(29)11-16-24(2,9-8-17(30)25(16,3)12-28)21(20)22(34)23(35)26(14,27)4/h13-14,16-17,23,28,30,35H,6-12H2,1-5H3,(H,32,33)/f/h32H
InChI_3D	1S/C27H38O8/c1-13(6-7-19(32)33)14-10-18(31)27(5)20-15(29)11-16-24(2,9-8-17(30)25(16,3)12-28)21(20)22(34)23(35)26(14,27)4/h13-14,16-17,23,28,30,35H,6-12H2,1-5H3,(H,32,33)/t13-,14+,16+,17+,23-,24+,25+,26-,27-/m1/s1
AuxInfo	1/1/N:23,20,22,21,19,26,24,9,10,8,7,25,27,13,3,12,14,5,6,1,2,4,11,16,18,17,15,35,28,34,30,31,32,29,33/E:(32,33)/F:23,20,22,21,19,26,24,9,10,8,7,25,27,13,3,12,14,5,6,1,2,4,11,16,18,17,15,35,28,34,30,32,31,29,33/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s3;s5;;s9;s4;s7;s8;s9;s1s5;s2s10s12;s11s13s15;s12s14;s15;s16;s17;s18;;s6;s18;s24;s13s23s26;d3;d4;d5;d6;s6;s11;s14;s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;s33;s34;s35;/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;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;4.605,.5421,0;3.246,1.8898,0;5.2163,2.0206,0;1.5096,-1.2646,0;4.8555,5.0105,0;2.8019,5.8952,0;-.256,-1.8391,0;3.4464,5.1306,0;4.0908,4.366,0;4.3402,-.4988,0;1.7301,3.0186,0;6.7977,.7981,0;2.4973,7.6003,0;1.173,6.484,0;2.8327,3.7907,0;-1.7237,.3022,0;-.8982,-2.6057,0;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;3.796,3.4064,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;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;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;.1273,-2.1602,0;-.6392,-1.518,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;.8507,6.8663,0;2.3402,3.7047,0;-2.0447,-.0811,0;-.7268,-3.0754,0;
Duplicates	ChEBI192868_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192868_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192868_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192868_s0_t0.sdf