CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181667 (97128)

Formula C₂₄H₃₈O₅

MW 406.56

InChIKey OVBZFPUPFCLMFP-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 3.2247

PSA 97.99

MR 113.289

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.75849

PM7_Total_Energy_ev -4939.09366

PM7_Electronic_Energy_ev -47239.20228

PM7_Dipole_Debye 5.71311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.022

PM7_LUMO_Energy_ev -0.163

PM7_COSMO_Area_square_ang 402.31

PM7_COSMO_Volue_cubic_ang 520

PM7_Electron_Affinity_ev 0.163

PM7_Ionization_Energy_ev 10.022

PM7_Energy_Gap_ev 9.859

PM7_Global_Hardness_ev 4.9295

PM7_Global_Softness_ev 0.20286033066233897

PM7_Chemical_Potential_ev -5.0925

PM7_Electronigativity_ev 5.0925

PM7_Back_Donation_Energy_ev -1.232375

PM7_Electrophilicity_ev 2.630444898062684

OPENEYE_Name (~{E},4~{R})-4-[(3~{R},5~{R},6~{S},7~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pent-2-enoic acid

SMILES C(=CC(C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C)C)C(=O)O

Canonical_SMILES O[C@@H]1CC[C@]2([C@@H](C1)[C@H](O)[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/C(=O)O)C)C)O)C

InChI 1/C24H38O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h4,7,13-18,20-22,25,28-29H,5-6,8-12H2,1-3H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H38O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h4,7,13-18,20-22,25,28-29H,5-6,8-12H2,1-3H3,(H,26,27)/b7-4+/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1

AuxInfo 1/1/N:23,22,21,2,6,4,1,7,5,9,8,10,24,16,15,11,12,13,3,14,17,18,20,19,27,25,26,28,29/E:(26,27)/F:23,22,21,2,6,4,1,7,5,9,8,10,24,16,15,11,12,13,3,14,17,18,20,19,27,26,25,28,29/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;s4;;s5;s7;;s4;s5;s10;s11s12;s6;s7s10;s13;s14s17;s9s12s13;s8s11s15;s19;s20;;s2s15s23;d3;s3;s16;s17;s18;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s26;s27;s28;s29;/rC:4.6796,5.9949,0;4.8555,5.0105,0;5.4442,6.6394,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;2.6037,-.4989,0;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.0908,4.366,0;6.3847,6.2994,0;5.2684,7.6238,0;-.5953,-1.6456,0;3.7278,-1.8401,0;5.1986,.3041,0;4.2094,6.1648,0;5.3257,4.8405,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.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;1.1888,-.8812,0;.5468,-.881,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;2.2824,-.882,0;3.6452,-.4678,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;3.7085,4.0437,0;5.6507,7.946,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;5.5195,-.0793,0;

Duplicates ChEBI181667

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181667.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181667.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181667.sdf

Formula	C₂₄H₃₈O₅
MW	406.56
InChIKey	OVBZFPUPFCLMFP-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	3.2247
PSA	97.99
MR	113.289
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.75849
PM7_Total_Energy_ev	-4939.09366
PM7_Electronic_Energy_ev	-47239.20228
PM7_Dipole_Debye	5.71311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.022
PM7_LUMO_Energy_ev	-0.163
PM7_COSMO_Area_square_ang	402.31
PM7_COSMO_Volue_cubic_ang	520
PM7_Electron_Affinity_ev	0.163
PM7_Ionization_Energy_ev	10.022
PM7_Energy_Gap_ev	9.859
PM7_Global_Hardness_ev	4.9295
PM7_Global_Softness_ev	0.20286033066233897
PM7_Chemical_Potential_ev	-5.0925
PM7_Electronigativity_ev	5.0925
PM7_Back_Donation_Energy_ev	-1.232375
PM7_Electrophilicity_ev	2.630444898062684
OPENEYE_Name	(~{E},4~{R})-4-[(3~{R},5~{R},6~{S},7~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pent-2-enoic acid
SMILES	C(=CC(C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C)C)C(=O)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)[C@H](O)[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/C(=O)O)C)C)O)C
InChI	1/C24H38O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h4,7,13-18,20-22,25,28-29H,5-6,8-12H2,1-3H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H38O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h4,7,13-18,20-22,25,28-29H,5-6,8-12H2,1-3H3,(H,26,27)/b7-4+/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1
AuxInfo	1/1/N:23,22,21,2,6,4,1,7,5,9,8,10,24,16,15,11,12,13,3,14,17,18,20,19,27,25,26,28,29/E:(26,27)/F:23,22,21,2,6,4,1,7,5,9,8,10,24,16,15,11,12,13,3,14,17,18,20,19,27,26,25,28,29/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;s4;;s5;s7;;s4;s5;s10;s11s12;s6;s7s10;s13;s14s17;s9s12s13;s8s11s15;s19;s20;;s2s15s23;d3;s3;s16;s17;s18;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s26;s27;s28;s29;/rC:4.6796,5.9949,0;4.8555,5.0105,0;5.4442,6.6394,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;2.6037,-.4989,0;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.0908,4.366,0;6.3847,6.2994,0;5.2684,7.6238,0;-.5953,-1.6456,0;3.7278,-1.8401,0;5.1986,.3041,0;4.2094,6.1648,0;5.3257,4.8405,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.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;1.1888,-.8812,0;.5468,-.881,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;2.2824,-.882,0;3.6452,-.4678,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;3.7085,4.0437,0;5.6507,7.946,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;5.5195,-.0793,0;
Duplicates	ChEBI181667
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181667.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181667.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181667.sdf