CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195461_t1 (108532)

Formula C₂₁H₃₄O₄

MW 350.5

InChIKey XWRPYMIHJUBDTA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 2.6809

PSA 77.76

MR 97.8084

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.3806

PM7_Total_Energy_ev -4220.74655

PM7_Electronic_Energy_ev -39248.94371

PM7_Dipole_Debye 3.02313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.805

PM7_LUMO_Energy_ev 0.213

PM7_COSMO_Area_square_ang 335.3

PM7_COSMO_Volue_cubic_ang 443.63

PM7_Electron_Affinity_ev -0.213

PM7_Ionization_Energy_ev 9.805

PM7_Energy_Gap_ev 10.018

PM7_Global_Hardness_ev 5.009

PM7_Global_Softness_ev 0.19964064683569574

PM7_Chemical_Potential_ev -4.796

PM7_Electronigativity_ev 4.796

PM7_Back_Donation_Energy_ev -1.25225

PM7_Electrophilicity_ev 2.2960287482531445

OPENEYE_Name (2~{S})-2-[(3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{S})-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxy-acetaldehyde

SMILES C(C1CCC2(C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O)(C=O)O

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

InChI 1/C21H34O4/c1-19-8-5-14(23)11-13(19)3-4-16-15(19)6-9-20(2)17(18(24)12-22)7-10-21(16,20)25/h12-18,23-25H,3-11H2,1-2H3

InChI_3D 1S/C21H34O4/c1-19-8-5-14(23)11-13(19)3-4-16-15(19)6-9-20(2)17(18(24)12-22)7-10-21(16,20)25/h12-18,23-25H,3-11H2,1-2H3/t13-,14+,15+,16-,17-,18-,19+,20-,21+/m1/s1

AuxInfo 1/0/N:20,19,3,4,6,5,2,8,7,9,10,21,12,15,13,14,11,1,17,16,18,25,23,22,24/rA:59cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s2;;s1s2;s3s10;s5;s4s13;s6s10;s7s11;s8s12s13;s9s14s16;s16;s17;s1;s1;s15;s18;d21;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;/rC:4.0908,4.366,0;6.0928,2.5162,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;6.0915,1.5061,0;.8679,-.4977,0;5.2187,3.0279,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;;4.349,2.5184,0;1.7358,1.0056,0;4.3477,1.5084,0;5.2163,2.0206,0;.8686,.5076,0;3.4464,5.1306,0;4.8555,5.0105,0;-.5953,-1.6456,0;4.798,-.1827,0;2.4619,4.9548,0;3.7085,4.0437,0;6.2659,2.9853,0;6.585,2.428,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;-.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;6.5915,1.5055,0;6.0908,1.0061,0;1.1888,-.8812,0;.5468,-.881,0;5.5408,3.4103,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;3.6163,5.6008,0;4.7675,5.5027,0;-1.0876,-1.7334,0;5.2808,-.3128,0;

Duplicates ChEBI195461_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195461_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195461_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195461_t1.sdf

Formula	C₂₁H₃₄O₄
MW	350.5
InChIKey	XWRPYMIHJUBDTA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	2.6809
PSA	77.76
MR	97.8084
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.3806
PM7_Total_Energy_ev	-4220.74655
PM7_Electronic_Energy_ev	-39248.94371
PM7_Dipole_Debye	3.02313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.805
PM7_LUMO_Energy_ev	0.213
PM7_COSMO_Area_square_ang	335.3
PM7_COSMO_Volue_cubic_ang	443.63
PM7_Electron_Affinity_ev	-0.213
PM7_Ionization_Energy_ev	9.805
PM7_Energy_Gap_ev	10.018
PM7_Global_Hardness_ev	5.009
PM7_Global_Softness_ev	0.19964064683569574
PM7_Chemical_Potential_ev	-4.796
PM7_Electronigativity_ev	4.796
PM7_Back_Donation_Energy_ev	-1.25225
PM7_Electrophilicity_ev	2.2960287482531445
OPENEYE_Name	(2~{S})-2-[(3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{S})-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxy-acetaldehyde
SMILES	C(C1CCC2(C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O)(C=O)O
Canonical_SMILES	O=C[C@H]([C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O)O)O
InChI	1/C21H34O4/c1-19-8-5-14(23)11-13(19)3-4-16-15(19)6-9-20(2)17(18(24)12-22)7-10-21(16,20)25/h12-18,23-25H,3-11H2,1-2H3
InChI_3D	1S/C21H34O4/c1-19-8-5-14(23)11-13(19)3-4-16-15(19)6-9-20(2)17(18(24)12-22)7-10-21(16,20)25/h12-18,23-25H,3-11H2,1-2H3/t13-,14+,15+,16-,17-,18-,19+,20-,21+/m1/s1
AuxInfo	1/0/N:20,19,3,4,6,5,2,8,7,9,10,21,12,15,13,14,11,1,17,16,18,25,23,22,24/rA:59cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s2;;s1s2;s3s10;s5;s4s13;s6s10;s7s11;s8s12s13;s9s14s16;s16;s17;s1;s1;s15;s18;d21;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;/rC:4.0908,4.366,0;6.0928,2.5162,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;6.0915,1.5061,0;.8679,-.4977,0;5.2187,3.0279,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;;4.349,2.5184,0;1.7358,1.0056,0;4.3477,1.5084,0;5.2163,2.0206,0;.8686,.5076,0;3.4464,5.1306,0;4.8555,5.0105,0;-.5953,-1.6456,0;4.798,-.1827,0;2.4619,4.9548,0;3.7085,4.0437,0;6.2659,2.9853,0;6.585,2.428,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;-.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;6.5915,1.5055,0;6.0908,1.0061,0;1.1888,-.8812,0;.5468,-.881,0;5.5408,3.4103,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;3.6163,5.6008,0;4.7675,5.5027,0;-1.0876,-1.7334,0;5.2808,-.3128,0;
Duplicates	ChEBI195461_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195461_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195461_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195461_t1.sdf