CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9901_t1 (4527)

Formula C₂₁H₃₂O₅

MW 364.48

InChIKey WYAJQFZXIPDXRD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 1.8599

PSA 94.83

MR 98.0084

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.96257

PM7_Total_Energy_ev -4489.07426

PM7_Electronic_Energy_ev -40971.03689

PM7_Dipole_Debye 8.07691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.666

PM7_LUMO_Energy_ev 0.308

PM7_COSMO_Area_square_ang 346.18

PM7_COSMO_Volue_cubic_ang 452.37

PM7_Electron_Affinity_ev -0.308

PM7_Ionization_Energy_ev 9.666

PM7_Energy_Gap_ev 9.974

PM7_Global_Hardness_ev 4.987

PM7_Global_Softness_ev 0.20052135552436334

PM7_Chemical_Potential_ev -4.679

PM7_Electronigativity_ev 4.679

PM7_Back_Donation_Energy_ev -1.24675

PM7_Electrophilicity_ev 2.1950111289352314

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

SMILES C1(=O)CC2(C(CCC2(C(C=O)O)O)C3C1C4(CCC(CC4CC3)O)C)C

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

InChI 1/C21H32O5/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/h11-15,17-18,23,25-26H,3-10H2,1-2H3

InChI_3D 1S/C21H32O5/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/h11-15,17-18,23,25-26H,3-10H2,1-2H3/t12-,13-,14+,15+,17-,18-,19+,20+,21+/m1/s1

AuxInfo 1/0/N:20,19,4,5,7,6,9,8,10,3,21,12,15,13,14,1,2,11,18,17,16,26,24,22,23,25/rA:58cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;;;s6;s7;;s1;s4s10;s5s11;s6s13;s7s10;s2s8;s3s14s16;s9s11s12;s17;s18;s2;d1;s2;s15;s16;d21;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;s23;s24;s25;/rC:2.5967,2.5196,0;4.0908,4.366,0;3.4743,3.0237,0;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;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;;5.2187,3.0279,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;1.7356,2.7556,0;3.4464,5.1306,0;1.7301,3.0186,0;4.8555,5.0105,0;-.5953,-1.6456,0;6.3461,4.3663,0;2.4619,4.9548,0;3.7085,4.0437,0;3.1535,3.4072,0;3.796,3.4064,0;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;2.6027,1.0123,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;3.6163,5.6008,0;4.7675,5.5027,0;-1.0876,-1.7334,0;6.8384,4.2786,0;

Duplicates ChEBI9901_t1;ChEBI191022_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9901_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9901_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9901_t1.sdf

Formula	C₂₁H₃₂O₅
MW	364.48
InChIKey	WYAJQFZXIPDXRD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	1.8599
PSA	94.83
MR	98.0084
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.96257
PM7_Total_Energy_ev	-4489.07426
PM7_Electronic_Energy_ev	-40971.03689
PM7_Dipole_Debye	8.07691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.666
PM7_LUMO_Energy_ev	0.308
PM7_COSMO_Area_square_ang	346.18
PM7_COSMO_Volue_cubic_ang	452.37
PM7_Electron_Affinity_ev	-0.308
PM7_Ionization_Energy_ev	9.666
PM7_Energy_Gap_ev	9.974
PM7_Global_Hardness_ev	4.987
PM7_Global_Softness_ev	0.20052135552436334
PM7_Chemical_Potential_ev	-4.679
PM7_Electronigativity_ev	4.679
PM7_Back_Donation_Energy_ev	-1.24675
PM7_Electrophilicity_ev	2.1950111289352314
OPENEYE_Name	(2~{S})-2-[(3~{R},5~{R},8~{S},9~{S},10~{S},13~{S},14~{S},17~{R})-3,17-dihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-acetaldehyde
SMILES	C1(=O)CC2(C(CCC2(C(C=O)O)O)C3C1C4(CCC(CC4CC3)O)C)C
Canonical_SMILES	O=C[C@H]([C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)O
InChI	1/C21H32O5/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/h11-15,17-18,23,25-26H,3-10H2,1-2H3
InChI_3D	1S/C21H32O5/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/h11-15,17-18,23,25-26H,3-10H2,1-2H3/t12-,13-,14+,15+,17-,18-,19+,20+,21+/m1/s1
AuxInfo	1/0/N:20,19,4,5,7,6,9,8,10,3,21,12,15,13,14,1,2,11,18,17,16,26,24,22,23,25/rA:58cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;;;s6;s7;;s1;s4s10;s5s11;s6s13;s7s10;s2s8;s3s14s16;s9s11s12;s17;s18;s2;d1;s2;s15;s16;d21;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;s23;s24;s25;/rC:2.5967,2.5196,0;4.0908,4.366,0;3.4743,3.0237,0;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;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;;5.2187,3.0279,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;1.7356,2.7556,0;3.4464,5.1306,0;1.7301,3.0186,0;4.8555,5.0105,0;-.5953,-1.6456,0;6.3461,4.3663,0;2.4619,4.9548,0;3.7085,4.0437,0;3.1535,3.4072,0;3.796,3.4064,0;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;2.6027,1.0123,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;3.6163,5.6008,0;4.7675,5.5027,0;-1.0876,-1.7334,0;6.8384,4.2786,0;
Duplicates	ChEBI9901_t1;ChEBI191022_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9901_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9901_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9901_t1.sdf