CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184151 (98881)

Formula C₂₇H₄₂O₅

MW 446.63

InChIKey DFWCSGAJNBBVMR-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 4.8913

PSA 91.67

MR 125.741

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.58977

PM7_Total_Energy_ev -5361.98626

PM7_Electronic_Energy_ev -54864.95142

PM7_Dipole_Debye 1.99726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.748

PM7_LUMO_Energy_ev 0.537

PM7_COSMO_Area_square_ang 427.44

PM7_COSMO_Volue_cubic_ang 573.82

PM7_Electron_Affinity_ev -0.537

PM7_Ionization_Energy_ev 9.748

PM7_Energy_Gap_ev 10.285

PM7_Global_Hardness_ev 5.1425

PM7_Global_Softness_ev 0.19445794846864364

PM7_Chemical_Potential_ev -4.6055

PM7_Electronigativity_ev 4.6055

PM7_Back_Donation_Energy_ev -1.285625

PM7_Electrophilicity_ev 2.062287822070977

OPENEYE_Name (4~{R})-4-[(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-dioxo-2,3,5,6,8,9,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid

SMILES C1(=O)CC2C(CCC(C2(C)C)O)(C3C1C4(CCC(C4(CC3=O)C)C(C)CCC(=O)O)C)C

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

InChI 1/C27H42O5/c1-15(7-8-21(31)32)16-9-12-26(5)23-17(28)13-19-24(2,3)20(30)10-11-25(19,4)22(23)18(29)14-27(16,26)6/h15-16,19-20,22-23,30H,7-14H2,1-6H3,(H,31,32)/f/h31H

InChI_3D 1S/C27H42O5/c1-15(7-8-21(31)32)16-9-12-26(5)23-17(28)13-19-24(2,3)20(30)10-11-25(19,4)22(23)18(29)14-27(16,26)6/h15-16,19-20,22-23,30H,7-14H2,1-6H3,(H,31,32)/t15-,16-,19+,20+,22+,23-,25+,26+,27-/m1/s1

AuxInfo 1/1/N:24,22,23,20,21,19,26,25,6,7,9,8,4,5,27,13,1,2,12,14,3,11,10,18,16,17,15,28,29,32,30,31/E:(2,3)(31,32)/F:24,22,23,20,21,19,26,25,6,7,9,8,4,5,27,13,1,2,12,14,3,11,10,18,16,17,15,28,29,32,31,30/E:(2,3)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;;;s6;s7;s1;s2s10;s4;s6;s7;s5s13;s9s11s12;s8s10s15;s12s14;s15;s16;s17;s18;s18;;s3;s25;s13s24s26;d1;d2;d3;s3;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;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;s31;s32;/rC:3.4748,.0023,0;2.5967,2.5196,0;2.1574,6.6598,0;2.6037,-.4989,0;3.4743,3.0237,0;6.0928,2.5162,0;0,1.0056,0;6.0915,1.5061,0;.8679,1.5135,0;3.4759,1.0071,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;4.349,2.5184,0;1.7358,1.0056,0;4.3477,1.5084,0;.8679,-.4977,0;5.2163,2.0206,0;1.7356,2.7556,0;4.605,.5421,0;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;2.4973,7.6003,0;1.173,6.484,0;-1.7237,.3022,0;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;6.5915,1.5054,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;3.4764,1.5071,0;2.6027,1.0123,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;-.6392,-1.518,0;.1273,-2.1602,0;-.5771,-2.2224,0;5.1777,4.6282,0;4.5332,5.3928,0;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;3.7085,4.0437,0;.8507,6.8663,0;-2.0447,-.0811,0;

Duplicates ChEBI184151

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184151.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184151.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184151.sdf

Formula	C₂₇H₄₂O₅
MW	446.63
InChIKey	DFWCSGAJNBBVMR-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	4.8913
PSA	91.67
MR	125.741
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.58977
PM7_Total_Energy_ev	-5361.98626
PM7_Electronic_Energy_ev	-54864.95142
PM7_Dipole_Debye	1.99726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.748
PM7_LUMO_Energy_ev	0.537
PM7_COSMO_Area_square_ang	427.44
PM7_COSMO_Volue_cubic_ang	573.82
PM7_Electron_Affinity_ev	-0.537
PM7_Ionization_Energy_ev	9.748
PM7_Energy_Gap_ev	10.285
PM7_Global_Hardness_ev	5.1425
PM7_Global_Softness_ev	0.19445794846864364
PM7_Chemical_Potential_ev	-4.6055
PM7_Electronigativity_ev	4.6055
PM7_Back_Donation_Energy_ev	-1.285625
PM7_Electrophilicity_ev	2.062287822070977
OPENEYE_Name	(4~{R})-4-[(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-dioxo-2,3,5,6,8,9,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C1(=O)CC2C(CCC(C2(C)C)O)(C3C1C4(CCC(C4(CC3=O)C)C(C)CCC(=O)O)C)C
Canonical_SMILES	OC(=O)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC(=O)[C@H]1[C@H]2C(=O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C
InChI	1/C27H42O5/c1-15(7-8-21(31)32)16-9-12-26(5)23-17(28)13-19-24(2,3)20(30)10-11-25(19,4)22(23)18(29)14-27(16,26)6/h15-16,19-20,22-23,30H,7-14H2,1-6H3,(H,31,32)/f/h31H
InChI_3D	1S/C27H42O5/c1-15(7-8-21(31)32)16-9-12-26(5)23-17(28)13-19-24(2,3)20(30)10-11-25(19,4)22(23)18(29)14-27(16,26)6/h15-16,19-20,22-23,30H,7-14H2,1-6H3,(H,31,32)/t15-,16-,19+,20+,22+,23-,25+,26+,27-/m1/s1
AuxInfo	1/1/N:24,22,23,20,21,19,26,25,6,7,9,8,4,5,27,13,1,2,12,14,3,11,10,18,16,17,15,28,29,32,30,31/E:(2,3)(31,32)/F:24,22,23,20,21,19,26,25,6,7,9,8,4,5,27,13,1,2,12,14,3,11,10,18,16,17,15,28,29,32,31,30/E:(2,3)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;;;s6;s7;s1;s2s10;s4;s6;s7;s5s13;s9s11s12;s8s10s15;s12s14;s15;s16;s17;s18;s18;;s3;s25;s13s24s26;d1;d2;d3;s3;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;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;s31;s32;/rC:3.4748,.0023,0;2.5967,2.5196,0;2.1574,6.6598,0;2.6037,-.4989,0;3.4743,3.0237,0;6.0928,2.5162,0;0,1.0056,0;6.0915,1.5061,0;.8679,1.5135,0;3.4759,1.0071,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;4.349,2.5184,0;1.7358,1.0056,0;4.3477,1.5084,0;.8679,-.4977,0;5.2163,2.0206,0;1.7356,2.7556,0;4.605,.5421,0;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;2.4973,7.6003,0;1.173,6.484,0;-1.7237,.3022,0;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;6.5915,1.5054,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;3.4764,1.5071,0;2.6027,1.0123,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;-.6392,-1.518,0;.1273,-2.1602,0;-.5771,-2.2224,0;5.1777,4.6282,0;4.5332,5.3928,0;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;3.7085,4.0437,0;.8507,6.8663,0;-2.0447,-.0811,0;
Duplicates	ChEBI184151
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184151.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184151.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184151.sdf