CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34537 (11045)

Formula C₂₅H₄₀O₄

MW 404.59

InChIKey FWAYUWSHYLKUEY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.24

logP 5.6727

PSA 52.6

MR 115.883

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.27306

PM7_Total_Energy_ev -4794.574

PM7_Electronic_Energy_ev -46224.04944

PM7_Dipole_Debye 3.10006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.084

PM7_LUMO_Energy_ev 1.152

PM7_COSMO_Area_square_ang 425.01

PM7_COSMO_Volue_cubic_ang 527.69

PM7_Electron_Affinity_ev -1.152

PM7_Ionization_Energy_ev 10.084

PM7_Energy_Gap_ev 11.236

PM7_Global_Hardness_ev 5.618

PM7_Global_Softness_ev 0.17799928800284798

PM7_Chemical_Potential_ev -4.466

PM7_Electronigativity_ev 4.466

PM7_Back_Donation_Energy_ev -1.4045

PM7_Electrophilicity_ev 1.7751117835528658

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

SMILES C(=O)(CC)OC1CCC2(C(C1)CCC3C2CCC4(C3CCC4OC(=O)CC)C)C

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

InChI 1/C25H40O4/c1-5-22(26)28-17-11-13-24(3)16(15-17)7-8-18-19-9-10-21(29-23(27)6-2)25(19,4)14-12-20(18)24/h16-21H,5-15H2,1-4H3

InChI_3D 1S/C25H40O4/c1-5-22(26)28-17-11-13-24(3)16(15-17)7-8-18-19-9-10-21(29-23(27)6-2)25(19,4)14-12-20(18)24/h16-21H,5-15H2,1-4H3/t16-,17+,18-,19-,20-,21-,24-,25-/m0/s1

AuxInfo 1/0/N:22,23,20,21,24,25,3,4,5,7,8,6,10,9,11,12,16,13,14,15,17,1,2,18,19,26,27,28,29/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;;s6;s8;;s3s11;s4;s5s13;s6s13;s8s11;s7;s10s12s15;s9s14s17;s18;s19;;;s1s22;s2s23;d1;d2;s1s16;s2s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;/rC:-1.627,-.594,0;4.9141,4.733,0;2.6037,-.4989,0;3.4748,.0023,0;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;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;-3.597,-.2486,0;3.6252,6.2622,0;-2.612,-.4213,0;4.2697,5.4976,0;-1.2841,-1.5333,0;5.8986,4.9088,0;-.985,.1727,0;4.5742,3.7925,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;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;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;-.1701,-.4702,0;5.5408,3.4103,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;-3.6833,-.7411,0;-3.5106,.2439,0;-4.0895,-.1623,0;3.2429,5.94,0;4.0075,6.5844,0;3.3029,6.6445,0;-2.6983,-.9138,0;-2.5256,.0712,0;4.652,5.8198,0;3.8874,5.1753,0;

Duplicates ChEBI34537

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34537.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34537.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34537.sdf

Formula	C₂₅H₄₀O₄
MW	404.59
InChIKey	FWAYUWSHYLKUEY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.24
logP	5.6727
PSA	52.6
MR	115.883
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.27306
PM7_Total_Energy_ev	-4794.574
PM7_Electronic_Energy_ev	-46224.04944
PM7_Dipole_Debye	3.10006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.084
PM7_LUMO_Energy_ev	1.152
PM7_COSMO_Area_square_ang	425.01
PM7_COSMO_Volue_cubic_ang	527.69
PM7_Electron_Affinity_ev	-1.152
PM7_Ionization_Energy_ev	10.084
PM7_Energy_Gap_ev	11.236
PM7_Global_Hardness_ev	5.618
PM7_Global_Softness_ev	0.17799928800284798
PM7_Chemical_Potential_ev	-4.466
PM7_Electronigativity_ev	4.466
PM7_Back_Donation_Energy_ev	-1.4045
PM7_Electrophilicity_ev	1.7751117835528658
OPENEYE_Name	[(3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-10,13-dimethyl-17-propanoyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] propanoate
SMILES	C(=O)(CC)OC1CCC2(C(C1)CCC3C2CCC4(C3CCC4OC(=O)CC)C)C
Canonical_SMILES	CCC(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)CC)C)C
InChI	1/C25H40O4/c1-5-22(26)28-17-11-13-24(3)16(15-17)7-8-18-19-9-10-21(29-23(27)6-2)25(19,4)14-12-20(18)24/h16-21H,5-15H2,1-4H3
InChI_3D	1S/C25H40O4/c1-5-22(26)28-17-11-13-24(3)16(15-17)7-8-18-19-9-10-21(29-23(27)6-2)25(19,4)14-12-20(18)24/h16-21H,5-15H2,1-4H3/t16-,17+,18-,19-,20-,21-,24-,25-/m0/s1
AuxInfo	1/0/N:22,23,20,21,24,25,3,4,5,7,8,6,10,9,11,12,16,13,14,15,17,1,2,18,19,26,27,28,29/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;;s6;s8;;s3s11;s4;s5s13;s6s13;s8s11;s7;s10s12s15;s9s14s17;s18;s19;;;s1s22;s2s23;d1;d2;s1s16;s2s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;/rC:-1.627,-.594,0;4.9141,4.733,0;2.6037,-.4989,0;3.4748,.0023,0;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;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;-3.597,-.2486,0;3.6252,6.2622,0;-2.612,-.4213,0;4.2697,5.4976,0;-1.2841,-1.5333,0;5.8986,4.9088,0;-.985,.1727,0;4.5742,3.7925,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;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;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;-.1701,-.4702,0;5.5408,3.4103,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;-3.6833,-.7411,0;-3.5106,.2439,0;-4.0895,-.1623,0;3.2429,5.94,0;4.0075,6.5844,0;3.3029,6.6445,0;-2.6983,-.9138,0;-2.5256,.0712,0;4.652,5.8198,0;3.8874,5.1753,0;
Duplicates	ChEBI34537
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34537.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34537.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34537.sdf