CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28320_t1 (8150)

Formula C₂₁H₃₄O₅

MW 366.5

InChIKey KEPRGPZNSURLRF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 1.6517

PSA 97.99

MR 98.9702

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.97808

PM7_Total_Energy_ev -4516.02861

PM7_Electronic_Energy_ev -42277.4053

PM7_Dipole_Debye 3.14579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.009

PM7_LUMO_Energy_ev 0.223

PM7_COSMO_Area_square_ang 344.83

PM7_COSMO_Volue_cubic_ang 455.78

PM7_Electron_Affinity_ev -0.223

PM7_Ionization_Energy_ev 10.009

PM7_Energy_Gap_ev 10.232

PM7_Global_Hardness_ev 5.116

PM7_Global_Softness_ev 0.19546520719311963

PM7_Chemical_Potential_ev -4.893

PM7_Electronigativity_ev 4.893

PM7_Back_Donation_Energy_ev -1.279

PM7_Electrophilicity_ev 2.3398601446442533

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

SMILES C(C1(CCC2C1(CC(C3C2CCC4C3(CCC(C4)O)C)O)C)O)(C=O)O

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

InChI 1/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h11-18,23-26H,3-10H2,1-2H3

InChI_3D 1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h11-18,23-26H,3-10H2,1-2H3/t12-,13-,14+,15+,16+,17-,18-,19+,20+,21+/m1/s1

AuxInfo 1/0/N:19,20,2,3,5,4,7,6,8,9,21,10,14,11,12,15,1,13,17,18,16,26,23,24,22,25/rA:60cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4;s5;;;s2s8;s3;s4s11;s11;s5s8;s9s13;s1s6;s7s10s13;s9s12s16;s17;s18;s1;s1;s14;s15;s16;d21;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:4.0908,4.366,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;0,1.0056,0;6.0928,2.5162,0;.8679,1.5135,0;.8679,-.4977,0;3.4743,3.0237,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;;2.5967,2.5196,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.8555,5.0105,0;-.5953,-1.6456,0;2.2547,3.4593,0;6.3461,4.3663,0;2.4619,4.9548,0;3.7085,4.0437,0;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;-.4922,.9178,0;-.1728,1.4748,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;3.1535,3.4072,0;3.796,3.4064,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;-.4925,.0863,0;2.1045,2.4317,0;.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;3.6163,5.6008,0;4.7675,5.5027,0;-1.0876,-1.7334,0;1.7623,3.5461,0;6.8384,4.2786,0;

Duplicates ChEBI28320_t1;ChEBI89627_t1;ChEBI166779_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28320_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28320_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28320_t1.sdf

Formula	C₂₁H₃₄O₅
MW	366.5
InChIKey	KEPRGPZNSURLRF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	1.6517
PSA	97.99
MR	98.9702
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.97808
PM7_Total_Energy_ev	-4516.02861
PM7_Electronic_Energy_ev	-42277.4053
PM7_Dipole_Debye	3.14579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.009
PM7_LUMO_Energy_ev	0.223
PM7_COSMO_Area_square_ang	344.83
PM7_COSMO_Volue_cubic_ang	455.78
PM7_Electron_Affinity_ev	-0.223
PM7_Ionization_Energy_ev	10.009
PM7_Energy_Gap_ev	10.232
PM7_Global_Hardness_ev	5.116
PM7_Global_Softness_ev	0.19546520719311963
PM7_Chemical_Potential_ev	-4.893
PM7_Electronigativity_ev	4.893
PM7_Back_Donation_Energy_ev	-1.279
PM7_Electrophilicity_ev	2.3398601446442533
OPENEYE_Name	(2~{S})-2-hydroxy-2-[(3~{R},5~{R},8~{S},9~{S},10~{S},11~{S},13~{S},14~{S},17~{R})-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde
SMILES	C(C1(CCC2C1(CC(C3C2CCC4C3(CCC(C4)O)C)O)C)O)(C=O)O
Canonical_SMILES	O=C[C@H]([C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)O
InChI	1/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h11-18,23-26H,3-10H2,1-2H3
InChI_3D	1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h11-18,23-26H,3-10H2,1-2H3/t12-,13-,14+,15+,16+,17-,18-,19+,20+,21+/m1/s1
AuxInfo	1/0/N:19,20,2,3,5,4,7,6,8,9,21,10,14,11,12,15,1,13,17,18,16,26,23,24,22,25/rA:60cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4;s5;;;s2s8;s3;s4s11;s11;s5s8;s9s13;s1s6;s7s10s13;s9s12s16;s17;s18;s1;s1;s14;s15;s16;d21;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:4.0908,4.366,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;0,1.0056,0;6.0928,2.5162,0;.8679,1.5135,0;.8679,-.4977,0;3.4743,3.0237,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;;2.5967,2.5196,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.8555,5.0105,0;-.5953,-1.6456,0;2.2547,3.4593,0;6.3461,4.3663,0;2.4619,4.9548,0;3.7085,4.0437,0;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;-.4922,.9178,0;-.1728,1.4748,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;3.1535,3.4072,0;3.796,3.4064,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;-.4925,.0863,0;2.1045,2.4317,0;.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;3.6163,5.6008,0;4.7675,5.5027,0;-1.0876,-1.7334,0;1.7623,3.5461,0;6.8384,4.2786,0;
Duplicates	ChEBI28320_t1;ChEBI89627_t1;ChEBI166779_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28320_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28320_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28320_t1.sdf