CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192868_s0_t1 (106374)

Formula C₂₇H₃₇O₈

MW 489.58

InChIKey MAKMHQMEWZKOHY-YXZOZWQZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 73

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 0.89

logP 2.2217

PSA 146.04

MR 127.302

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -381.50024

PM7_Total_Energy_ev -6180.53244

PM7_Electronic_Energy_ev -64256.27406

PM7_Dipole_Debye 23.85064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.751

PM7_LUMO_Energy_ev 1.384

PM7_COSMO_Area_square_ang 424.87

PM7_COSMO_Volue_cubic_ang 585

PM7_Electron_Affinity_ev -1.384

PM7_Ionization_Energy_ev 4.751

PM7_Energy_Gap_ev 6.135

PM7_Global_Hardness_ev 3.0675

PM7_Global_Softness_ev 0.32599837000814996

PM7_Chemical_Potential_ev -1.6835

PM7_Electronigativity_ev 1.6835

PM7_Back_Donation_Energy_ev -0.766875

PM7_Electrophilicity_ev 0.4619677669111654

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

SMILES C12C(C(=O)C(=O)C3(C1(C(=O)CC3C(C)CCC(=O)[O-])C)C)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)[C@H]1[C@@H]2C(=O)C(=O)[C@@]2([C@]1(C)C(=O)C[C@H]2[C@@H](CCC(=O)O)C)C)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/h13-14,16-17,20-21,28,30H,6-12H2,1-5H3,(H,32,33)/p-1/fC27H37O8/q-1

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/h13-14,16-17,20-21,28,30H,6-12H2,1-5H3,(H,32,33)/t13-,14+,16+,17+,20+,21-,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:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;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;d11;s14;s25;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;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;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;1.7356,2.7556,0;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;3.4755,4.0237,0;-1.7237,.3022,0;-.8982,-2.6057,0;3.4764,1.5071,0;2.6027,1.0123,0;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;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;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;-2.0447,-.0811,0;-.7268,-3.0754,0;

Duplicates ChEBI192868_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192868_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192868_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192868_s0_t1.sdf

Formula	C₂₇H₃₇O₈
MW	489.58
InChIKey	MAKMHQMEWZKOHY-YXZOZWQZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	73
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	0.89
logP	2.2217
PSA	146.04
MR	127.302
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-381.50024
PM7_Total_Energy_ev	-6180.53244
PM7_Electronic_Energy_ev	-64256.27406
PM7_Dipole_Debye	23.85064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.751
PM7_LUMO_Energy_ev	1.384
PM7_COSMO_Area_square_ang	424.87
PM7_COSMO_Volue_cubic_ang	585
PM7_Electron_Affinity_ev	-1.384
PM7_Ionization_Energy_ev	4.751
PM7_Energy_Gap_ev	6.135
PM7_Global_Hardness_ev	3.0675
PM7_Global_Softness_ev	0.32599837000814996
PM7_Chemical_Potential_ev	-1.6835
PM7_Electronigativity_ev	1.6835
PM7_Back_Donation_Energy_ev	-0.766875
PM7_Electrophilicity_ev	0.4619677669111654
OPENEYE_Name	(4~{R})-4-[(3~{S},4~{R},5~{S},8~{S},9~{S},10~{S},13~{S},14~{R},17~{S})-3-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-7,11,12,15-tetraoxo-2,3,5,6,8,9,16,17-octahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILES	C12C(C(=O)C(=O)C3(C1(C(=O)CC3C(C)CCC(=O)[O-])C)C)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)[C@H]1[C@@H]2C(=O)C(=O)[C@@]2([C@]1(C)C(=O)C[C@H]2[C@@H](CCC(=O)O)C)C)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/h13-14,16-17,20-21,28,30H,6-12H2,1-5H3,(H,32,33)/p-1/fC27H37O8/q-1
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/h13-14,16-17,20-21,28,30H,6-12H2,1-5H3,(H,32,33)/t13-,14+,16+,17+,20+,21-,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:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;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;d11;s14;s25;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;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;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;1.7356,2.7556,0;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;3.4755,4.0237,0;-1.7237,.3022,0;-.8982,-2.6057,0;3.4764,1.5071,0;2.6027,1.0123,0;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;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;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;-2.0447,-.0811,0;-.7268,-3.0754,0;
Duplicates	ChEBI192868_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192868_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192868_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192868_s0_t1.sdf