CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28043_t0 (7990)

Formula C₂₁H₃₂O₃

MW 332.48

InChIKey MOIQRAOBRXUWGN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 3.4877

PSA 57.53

MR 96.1346

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.3911

PM7_Total_Energy_ev -3898.35978

PM7_Electronic_Energy_ev -34354.47565

PM7_Dipole_Debye 3.08599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.441

PM7_LUMO_Energy_ev 0.358

PM7_COSMO_Area_square_ang 341.65

PM7_COSMO_Volue_cubic_ang 430.25

PM7_Electron_Affinity_ev -0.358

PM7_Ionization_Energy_ev 9.441

PM7_Energy_Gap_ev 9.799

PM7_Global_Hardness_ev 4.8995

PM7_Global_Softness_ev 0.20410245943463617

PM7_Chemical_Potential_ev -4.5415

PM7_Electronigativity_ev 4.5415

PM7_Back_Donation_Energy_ev -1.224875

PM7_Electrophilicity_ev 2.10482929380549

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

SMILES C1=C2CC(CCC2(C3CCC4(C(CCC4C3C1)C(=O)CO)C)C)O

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

InChI 1/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3

InChI_3D 1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15-,16-,17-,18+,20-,21-/m0/s1

AuxInfo 1/0/N:19,20,1,4,7,6,9,8,10,11,5,21,2,16,13,15,14,12,3,17,18,24,23,22/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;s6;;;s9;s8;s3s6;s4;s8s13;s7s13;s5s9;s2s10s14;s11s12s15;s17;s18;s3;d3;s16;s21;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;/rC:2.6037,-.4989,0;1.7371,0,0;6.3461,4.3663,0;3.4748,.0023,0;.8679,-.4977,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;5.2187,3.0279,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;6.0059,5.3067,0;7.3306,4.1908,0;-.5953,-1.6456,0;5.6656,6.247,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;4.8965,3.4102,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;-.4925,.0863,0;.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;5.5357,5.1366,0;6.4761,5.4768,0;-1.0876,-1.7334,0;5.1734,6.3348,0;

Duplicates ChEBI28043_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28043_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28043_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28043_t0.sdf

Formula	C₂₁H₃₂O₃
MW	332.48
InChIKey	MOIQRAOBRXUWGN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	3.4877
PSA	57.53
MR	96.1346
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.3911
PM7_Total_Energy_ev	-3898.35978
PM7_Electronic_Energy_ev	-34354.47565
PM7_Dipole_Debye	3.08599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.441
PM7_LUMO_Energy_ev	0.358
PM7_COSMO_Area_square_ang	341.65
PM7_COSMO_Volue_cubic_ang	430.25
PM7_Electron_Affinity_ev	-0.358
PM7_Ionization_Energy_ev	9.441
PM7_Energy_Gap_ev	9.799
PM7_Global_Hardness_ev	4.8995
PM7_Global_Softness_ev	0.20410245943463617
PM7_Chemical_Potential_ev	-4.5415
PM7_Electronigativity_ev	4.5415
PM7_Back_Donation_Energy_ev	-1.224875
PM7_Electrophilicity_ev	2.10482929380549
OPENEYE_Name	2-hydroxy-1-[(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]ethanone
SMILES	C1=C2CC(CCC2(C3CCC4(C(CCC4C3C1)C(=O)CO)C)C)O
Canonical_SMILES	OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O
InChI	1/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3
InChI_3D	1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15-,16-,17-,18+,20-,21-/m0/s1
AuxInfo	1/0/N:19,20,1,4,7,6,9,8,10,11,5,21,2,16,13,15,14,12,3,17,18,24,23,22/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;s6;;;s9;s8;s3s6;s4;s8s13;s7s13;s5s9;s2s10s14;s11s12s15;s17;s18;s3;d3;s16;s21;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;/rC:2.6037,-.4989,0;1.7371,0,0;6.3461,4.3663,0;3.4748,.0023,0;.8679,-.4977,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;5.2187,3.0279,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;6.0059,5.3067,0;7.3306,4.1908,0;-.5953,-1.6456,0;5.6656,6.247,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;4.8965,3.4102,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;-.4925,.0863,0;.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;5.5357,5.1366,0;6.4761,5.4768,0;-1.0876,-1.7334,0;5.1734,6.3348,0;
Duplicates	ChEBI28043_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28043_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28043_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28043_t0.sdf