CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28043_t1 (7991)

Formula C₂₁H₃₂O₃

MW 332.48

InChIKey ZHLOSSZUIAPNMZ-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 8

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 2.66

logP 3.4861

PSA 57.53

MR 96.1346

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.6647

PM7_Total_Energy_ev -3897.97016

PM7_Electronic_Energy_ev -34617.32275

PM7_Dipole_Debye 3.51146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.328

PM7_LUMO_Energy_ev 0.131

PM7_COSMO_Area_square_ang 337.66

PM7_COSMO_Volue_cubic_ang 429.46

PM7_Electron_Affinity_ev -0.131

PM7_Ionization_Energy_ev 9.328

PM7_Energy_Gap_ev 9.459

PM7_Global_Hardness_ev 4.7295

PM7_Global_Softness_ev 0.2114388413151496

PM7_Chemical_Potential_ev -4.5985

PM7_Electronigativity_ev 4.5985

PM7_Back_Donation_Energy_ev -1.182375

PM7_Electrophilicity_ev 2.235564250977905

OPENEYE_Name (2~{S})-2-hydroxy-2-[(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]acetaldehyde

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

Canonical_SMILES O=C[C@H]([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)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/h3,12,14-19,23-24H,4-11H2,1-2H3

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/h3,12,14-19,23-24H,4-11H2,1-2H3/t14-,15-,16-,17-,18+,19+,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;s3;s16;d21;s1;s3;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;s22;s23;/rC:2.6037,-.4989,0;1.7371,0,0;4.0908,4.366,0;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;3.4464,5.1306,0;4.8555,5.0105,0;-.5953,-1.6456,0;2.4619,4.9548,0;2.6036,-.9989,0;3.7085,4.0437,0;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;5.5408,3.4103,0;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;3.6163,5.6008,0;4.7675,5.5027,0;-1.0876,-1.7334,0;

Duplicates ChEBI28043_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28043_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28043_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28043_t1.sdf

Formula	C₂₁H₃₂O₃
MW	332.48
InChIKey	ZHLOSSZUIAPNMZ-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	8
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	2.66
logP	3.4861
PSA	57.53
MR	96.1346
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.6647
PM7_Total_Energy_ev	-3897.97016
PM7_Electronic_Energy_ev	-34617.32275
PM7_Dipole_Debye	3.51146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.328
PM7_LUMO_Energy_ev	0.131
PM7_COSMO_Area_square_ang	337.66
PM7_COSMO_Volue_cubic_ang	429.46
PM7_Electron_Affinity_ev	-0.131
PM7_Ionization_Energy_ev	9.328
PM7_Energy_Gap_ev	9.459
PM7_Global_Hardness_ev	4.7295
PM7_Global_Softness_ev	0.2114388413151496
PM7_Chemical_Potential_ev	-4.5985
PM7_Electronigativity_ev	4.5985
PM7_Back_Donation_Energy_ev	-1.182375
PM7_Electrophilicity_ev	2.235564250977905
OPENEYE_Name	(2~{S})-2-hydroxy-2-[(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]acetaldehyde
SMILES	C1=C2CC(CCC2(C3CCC4(C(CCC4C3C1)C(C=O)O)C)C)O
Canonical_SMILES	O=C[C@H]([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)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/h3,12,14-19,23-24H,4-11H2,1-2H3
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/h3,12,14-19,23-24H,4-11H2,1-2H3/t14-,15-,16-,17-,18+,19+,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;s3;s16;d21;s1;s3;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;s22;s23;/rC:2.6037,-.4989,0;1.7371,0,0;4.0908,4.366,0;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;3.4464,5.1306,0;4.8555,5.0105,0;-.5953,-1.6456,0;2.4619,4.9548,0;2.6036,-.9989,0;3.7085,4.0437,0;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;5.5408,3.4103,0;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;3.6163,5.6008,0;4.7675,5.5027,0;-1.0876,-1.7334,0;
Duplicates	ChEBI28043_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28043_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28043_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28043_t1.sdf