CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181189 (96837)

Formula C₂₅H₄₂O₅

MW 422.6

InChIKey CBTSGRWRWACHRS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 3.5371

PSA 86.99

MR 118.083

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.84178

PM7_Total_Energy_ev -5116.14519

PM7_Electronic_Energy_ev -50261.76867

PM7_Dipole_Debye 1.47841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.957

PM7_LUMO_Energy_ev 0.61

PM7_COSMO_Area_square_ang 425.79

PM7_COSMO_Volue_cubic_ang 547.31

PM7_Electron_Affinity_ev -0.61

PM7_Ionization_Energy_ev 9.957

PM7_Energy_Gap_ev 10.567

PM7_Global_Hardness_ev 5.2835

PM7_Global_Softness_ev 0.18926847733509983

PM7_Chemical_Potential_ev -4.6735

PM7_Electronigativity_ev 4.6735

PM7_Back_Donation_Energy_ev -1.320875

PM7_Electrophilicity_ev 2.0669634002081954

OPENEYE_Name methyl (2~{R},4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-3,12-dihydroxy-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]-2-hydroxy-pentanoate

SMILES C(=O)(C(CC(C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)C)O)OC

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

InChI 1/C25H42O5/c1-14(11-21(27)23(29)30-4)18-7-8-19-17-6-5-15-12-16(26)9-10-24(15,2)20(17)13-22(28)25(18,19)3/h14-22,26-28H,5-13H2,1-4H3

InChI_3D 1S/C25H42O5/c1-14(11-21(27)23(29)30-4)18-7-8-19-17-6-5-15-12-16(26)9-10-24(15,2)20(17)13-22(28)25(18,19)3/h14-22,26-28H,5-13H2,1-4H3/t14-,15-,16-,17+,18-,19+,20+,21-,22+,24+,25-/m1/s1

AuxInfo 1/0/N:21,19,20,22,2,3,5,4,6,7,23,8,9,25,10,15,11,14,12,13,24,16,1,17,18,27,29,28,26,30/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;;;s2s8;s3;s4s11;s9s11;s5;s6s8;s9;s7s10s13;s12s14s16;s17;s18;;;;s1s23;s14s21s23;d1;s15;s16;s24;s1s22;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s27;s28;s29;/rC:6.3847,6.2994,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.5967,2.5196,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;8.0898,6.604,0;4.8555,5.0105,0;5.6201,5.6549,0;4.0908,4.366,0;6.2089,7.2839,0;-.5953,-1.6456,0;2.3515,4.366,0;6.2646,4.8903,0;7.3251,5.9595,0;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;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;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;3.796,3.4064,0;.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;8.412,6.2217,0;7.7675,6.9863,0;8.4721,6.9262,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2978,6.0373,0;3.7085,4.0437,0;-1.0876,-1.7334,0;1.859,4.28,0;6.7568,4.9783,0;

Duplicates ChEBI181189

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181189.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181189.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181189.sdf

Formula	C₂₅H₄₂O₅
MW	422.6
InChIKey	CBTSGRWRWACHRS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	3.5371
PSA	86.99
MR	118.083
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.84178
PM7_Total_Energy_ev	-5116.14519
PM7_Electronic_Energy_ev	-50261.76867
PM7_Dipole_Debye	1.47841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.957
PM7_LUMO_Energy_ev	0.61
PM7_COSMO_Area_square_ang	425.79
PM7_COSMO_Volue_cubic_ang	547.31
PM7_Electron_Affinity_ev	-0.61
PM7_Ionization_Energy_ev	9.957
PM7_Energy_Gap_ev	10.567
PM7_Global_Hardness_ev	5.2835
PM7_Global_Softness_ev	0.18926847733509983
PM7_Chemical_Potential_ev	-4.6735
PM7_Electronigativity_ev	4.6735
PM7_Back_Donation_Energy_ev	-1.320875
PM7_Electrophilicity_ev	2.0669634002081954
OPENEYE_Name	methyl (2~{R},4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-3,12-dihydroxy-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]-2-hydroxy-pentanoate
SMILES	C(=O)(C(CC(C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)C)O)OC
Canonical_SMILES	COC(=O)[C@@H](C[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)C)O
InChI	1/C25H42O5/c1-14(11-21(27)23(29)30-4)18-7-8-19-17-6-5-15-12-16(26)9-10-24(15,2)20(17)13-22(28)25(18,19)3/h14-22,26-28H,5-13H2,1-4H3
InChI_3D	1S/C25H42O5/c1-14(11-21(27)23(29)30-4)18-7-8-19-17-6-5-15-12-16(26)9-10-24(15,2)20(17)13-22(28)25(18,19)3/h14-22,26-28H,5-13H2,1-4H3/t14-,15-,16-,17+,18-,19+,20+,21-,22+,24+,25-/m1/s1
AuxInfo	1/0/N:21,19,20,22,2,3,5,4,6,7,23,8,9,25,10,15,11,14,12,13,24,16,1,17,18,27,29,28,26,30/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;;;s2s8;s3;s4s11;s9s11;s5;s6s8;s9;s7s10s13;s12s14s16;s17;s18;;;;s1s23;s14s21s23;d1;s15;s16;s24;s1s22;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s27;s28;s29;/rC:6.3847,6.2994,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.5967,2.5196,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;8.0898,6.604,0;4.8555,5.0105,0;5.6201,5.6549,0;4.0908,4.366,0;6.2089,7.2839,0;-.5953,-1.6456,0;2.3515,4.366,0;6.2646,4.8903,0;7.3251,5.9595,0;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;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;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;3.796,3.4064,0;.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;8.412,6.2217,0;7.7675,6.9863,0;8.4721,6.9262,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2978,6.0373,0;3.7085,4.0437,0;-1.0876,-1.7334,0;1.859,4.28,0;6.7568,4.9783,0;
Duplicates	ChEBI181189
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181189.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181189.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181189.sdf