CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178027_s0 (94221)

Formula C₃₀H₄₃O₅

MW 483.67

InChIKey WCPRSKXCWMBEHO-XLFFMTNANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 79

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 5.9018

PSA 91.67

MR 139.214

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.4782

PM7_Total_Energy_ev -5745.03483

PM7_Electronic_Energy_ev -60293.81976

PM7_Dipole_Debye 33.38473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.882

PM7_LUMO_Energy_ev 1.49

PM7_COSMO_Area_square_ang 470.02

PM7_COSMO_Volue_cubic_ang 627.81

PM7_Electron_Affinity_ev -1.49

PM7_Ionization_Energy_ev 4.882

PM7_Energy_Gap_ev 6.372

PM7_Global_Hardness_ev 3.186

PM7_Global_Softness_ev 0.31387319522912743

PM7_Chemical_Potential_ev -1.696

PM7_Electronigativity_ev 1.696

PM7_Back_Donation_Energy_ev -0.7965

PM7_Electrophilicity_ev 0.4514149403640929

OPENEYE_Name (~{E},4~{S},6~{R})-4-hydroxy-2-methyl-6-[(5~{R},10~{S},13~{R},14~{S},17~{R})-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]hept-2-enoate

SMILES C12=C(CCC3(C1(CCC3C(C)CC(C=C(C(=O)[O-])C)O)C)C)C4(CCC(=O)C(C4CC2=O)(C)C)C

Canonical_SMILES O[C@H](/C=C(/C(=O)O)C)C[C@H]([C@H]1CC[C@]2([C@]1(C)CCC1=C2C(=O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C

InChI 1/C30H44O5/c1-17(14-19(31)15-18(2)26(34)35)20-8-13-30(7)25-21(9-12-29(20,30)6)28(5)11-10-24(33)27(3,4)23(28)16-22(25)32/h15,17,19-20,23,31H,8-14,16H2,1-7H3,(H,34,35)/p-1/fC30H43O5/q-1

InChI_3D 1S/C30H44O5/c1-17(14-19(31)15-18(2)26(34)35)20-8-13-30(7)25-21(9-12-29(20,30)6)28(5)11-10-24(33)27(3,4)23(28)16-22(25)32/h15,17,19-20,23,31H,8-14,16H2,1-7H3,(H,34,35)/b18-15+/t17-,19+,20-,23+,28-,29-,30-/m1/s1

AuxInfo 1/1/N:27,21,24,25,23,26,22,13,8,10,12,11,14,28,5,9,30,6,29,16,2,3,15,4,1,7,19,18,20,17,35,32,33,31,34/E:(3,4)(34,35)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w5;s6;s2;s3;s4;s8;s10;;s13;s9;s13;s1s14;s2s12s15;s4s15;s11s16s17;s6;s17;s18;s19;s19;s20;;;s5s28;s16s27s28;s7;d3;d4;d7;s29;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;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;s30;s35;/rC:3.4759,1.0071,0;2.6012,1.5123,0;3.4748,.0023,0;;2.1574,6.6598,0;2.4973,7.6003,0;3.4817,7.7761,0;2.5967,2.5196,0;2.6037,-.4989,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;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;1.8528,8.3649,0;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;3.4464,5.1306,0;2.8019,5.8952,0;4.0908,4.366,0;4.1262,7.0115,0;4.3402,-.4988,0;-.8653,-.5013,0;3.8217,8.7166,0;2.0373,5.2507,0;1.6652,6.5719,0;2.1045,2.4317,0;2.4257,2.9894,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;1.3044,.2505,0;5.5408,3.4103,0;2.2351,8.6871,0;1.4705,8.0426,0;1.5306,8.7472,0;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;3.8287,5.4528,0;3.0641,4.8083,0;3.1842,6.2175,0;3.7085,4.0437,0;1.567,5.4207,0;

Duplicates ChEBI178027_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178027_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178027_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178027_s0.sdf

Formula	C₃₀H₄₃O₅
MW	483.67
InChIKey	WCPRSKXCWMBEHO-XLFFMTNANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	79
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	5.9018
PSA	91.67
MR	139.214
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.4782
PM7_Total_Energy_ev	-5745.03483
PM7_Electronic_Energy_ev	-60293.81976
PM7_Dipole_Debye	33.38473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.882
PM7_LUMO_Energy_ev	1.49
PM7_COSMO_Area_square_ang	470.02
PM7_COSMO_Volue_cubic_ang	627.81
PM7_Electron_Affinity_ev	-1.49
PM7_Ionization_Energy_ev	4.882
PM7_Energy_Gap_ev	6.372
PM7_Global_Hardness_ev	3.186
PM7_Global_Softness_ev	0.31387319522912743
PM7_Chemical_Potential_ev	-1.696
PM7_Electronigativity_ev	1.696
PM7_Back_Donation_Energy_ev	-0.7965
PM7_Electrophilicity_ev	0.4514149403640929
OPENEYE_Name	(~{E},4~{S},6~{R})-4-hydroxy-2-methyl-6-[(5~{R},10~{S},13~{R},14~{S},17~{R})-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]hept-2-enoate
SMILES	C12=C(CCC3(C1(CCC3C(C)CC(C=C(C(=O)[O-])C)O)C)C)C4(CCC(=O)C(C4CC2=O)(C)C)C
Canonical_SMILES	O[C@H](/C=C(/C(=O)O)C)C[C@H]([C@H]1CC[C@]2([C@]1(C)CCC1=C2C(=O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C
InChI	1/C30H44O5/c1-17(14-19(31)15-18(2)26(34)35)20-8-13-30(7)25-21(9-12-29(20,30)6)28(5)11-10-24(33)27(3,4)23(28)16-22(25)32/h15,17,19-20,23,31H,8-14,16H2,1-7H3,(H,34,35)/p-1/fC30H43O5/q-1
InChI_3D	1S/C30H44O5/c1-17(14-19(31)15-18(2)26(34)35)20-8-13-30(7)25-21(9-12-29(20,30)6)28(5)11-10-24(33)27(3,4)23(28)16-22(25)32/h15,17,19-20,23,31H,8-14,16H2,1-7H3,(H,34,35)/b18-15+/t17-,19+,20-,23+,28-,29-,30-/m1/s1
AuxInfo	1/1/N:27,21,24,25,23,26,22,13,8,10,12,11,14,28,5,9,30,6,29,16,2,3,15,4,1,7,19,18,20,17,35,32,33,31,34/E:(3,4)(34,35)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w5;s6;s2;s3;s4;s8;s10;;s13;s9;s13;s1s14;s2s12s15;s4s15;s11s16s17;s6;s17;s18;s19;s19;s20;;;s5s28;s16s27s28;s7;d3;d4;d7;s29;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;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;s30;s35;/rC:3.4759,1.0071,0;2.6012,1.5123,0;3.4748,.0023,0;;2.1574,6.6598,0;2.4973,7.6003,0;3.4817,7.7761,0;2.5967,2.5196,0;2.6037,-.4989,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;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;1.8528,8.3649,0;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;3.4464,5.1306,0;2.8019,5.8952,0;4.0908,4.366,0;4.1262,7.0115,0;4.3402,-.4988,0;-.8653,-.5013,0;3.8217,8.7166,0;2.0373,5.2507,0;1.6652,6.5719,0;2.1045,2.4317,0;2.4257,2.9894,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;1.3044,.2505,0;5.5408,3.4103,0;2.2351,8.6871,0;1.4705,8.0426,0;1.5306,8.7472,0;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;3.8287,5.4528,0;3.0641,4.8083,0;3.1842,6.2175,0;3.7085,4.0437,0;1.567,5.4207,0;
Duplicates	ChEBI178027_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178027_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178027_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178027_s0.sdf