CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9901_t0 (4526)

Formula C₂₁H₃₂O₅

MW 364.48

InChIKey SYGWGHVTLUBCEM-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 8

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 1.43

logP 1.8615

PSA 94.83

MR 98.0084

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.08618

PM7_Total_Energy_ev -4489.26713

PM7_Electronic_Energy_ev -40864.39869

PM7_Dipole_Debye 5.72762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.775

PM7_LUMO_Energy_ev -0.232

PM7_COSMO_Area_square_ang 347.09

PM7_COSMO_Volue_cubic_ang 450.27

PM7_Electron_Affinity_ev 0.232

PM7_Ionization_Energy_ev 9.775

PM7_Energy_Gap_ev 9.543

PM7_Global_Hardness_ev 4.7715

PM7_Global_Softness_ev 0.20957770093262076

PM7_Chemical_Potential_ev -5.0035

PM7_Electronigativity_ev 5.0035

PM7_Back_Donation_Energy_ev -1.192875

PM7_Electrophilicity_ev 2.6233901550874985

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

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

Canonical_SMILES OCC(=O)[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

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/h12-15,18,22-23,26H,3-11H2,1-2H3

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/h12-15,18,22-23,26H,3-11H2,1-2H3/t12-,13-,14+,15+,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;d2;s15;s16;s21;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;s21;s24;s25;s26;/rC:2.5967,2.5196,0;6.3461,4.3663,0;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;6.0059,5.3067,0;1.7301,3.0186,0;7.3306,4.1908,0;-.5953,-1.6456,0;4.0908,4.366,0;5.6657,6.247,0;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;5.5357,5.1366,0;6.4761,5.4768,0;-1.0876,-1.7334,0;4.2608,4.8362,0;5.1734,6.3348,0;

Duplicates ChEBI9901_t0;ChEBI191022_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9901_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9901_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9901_t0.sdf

Formula	C₂₁H₃₂O₅
MW	364.48
InChIKey	SYGWGHVTLUBCEM-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	8
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	1.43
logP	1.8615
PSA	94.83
MR	98.0084
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.08618
PM7_Total_Energy_ev	-4489.26713
PM7_Electronic_Energy_ev	-40864.39869
PM7_Dipole_Debye	5.72762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.775
PM7_LUMO_Energy_ev	-0.232
PM7_COSMO_Area_square_ang	347.09
PM7_COSMO_Volue_cubic_ang	450.27
PM7_Electron_Affinity_ev	0.232
PM7_Ionization_Energy_ev	9.775
PM7_Energy_Gap_ev	9.543
PM7_Global_Hardness_ev	4.7715
PM7_Global_Softness_ev	0.20957770093262076
PM7_Chemical_Potential_ev	-5.0035
PM7_Electronigativity_ev	5.0035
PM7_Back_Donation_Energy_ev	-1.192875
PM7_Electrophilicity_ev	2.6233901550874985
OPENEYE_Name	(3~{R},5~{R},8~{S},9~{S},10~{S},13~{S},14~{S},17~{R})-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthren-11-one
SMILES	C1(=O)CC2(C(CCC2(C(=O)CO)O)C3C1C4(CCC(CC4CC3)O)C)C
Canonical_SMILES	OCC(=O)[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
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/h12-15,18,22-23,26H,3-11H2,1-2H3
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/h12-15,18,22-23,26H,3-11H2,1-2H3/t12-,13-,14+,15+,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;d2;s15;s16;s21;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;s21;s24;s25;s26;/rC:2.5967,2.5196,0;6.3461,4.3663,0;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;6.0059,5.3067,0;1.7301,3.0186,0;7.3306,4.1908,0;-.5953,-1.6456,0;4.0908,4.366,0;5.6657,6.247,0;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;5.5357,5.1366,0;6.4761,5.4768,0;-1.0876,-1.7334,0;4.2608,4.8362,0;5.1734,6.3348,0;
Duplicates	ChEBI9901_t0;ChEBI191022_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9901_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9901_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9901_t0.sdf