CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31828 (9819)

Formula C₂₂H₃₂O₃

MW 344.49

InChIKey PGAUJQOPTMSERF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 4.696

PSA 43.37

MR 99.903

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.35126

PM7_Total_Energy_ev -4021.39953

PM7_Electronic_Energy_ev -36090.59911

PM7_Dipole_Debye 4.99704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.795

PM7_LUMO_Energy_ev -0.033

PM7_COSMO_Area_square_ang 356.39

PM7_COSMO_Volue_cubic_ang 448.15

PM7_Electron_Affinity_ev 0.033

PM7_Ionization_Energy_ev 9.795

PM7_Energy_Gap_ev 9.762

PM7_Global_Hardness_ev 4.881

PM7_Global_Softness_ev 0.2048760499897562

PM7_Chemical_Potential_ev -4.914

PM7_Electronigativity_ev 4.914

PM7_Back_Donation_Energy_ev -1.22025

PM7_Electrophilicity_ev 2.4736115550092195

OPENEYE_Name [(5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-1,10,13-trimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

SMILES C1=C(C2(C(CC1=O)CCC3C2CCC4(C3CCC4OC(=O)C)C)C)C

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

InChI 1/C22H32O3/c1-13-11-16(24)12-15-5-6-17-18-7-8-20(25-14(2)23)21(18,3)10-9-19(17)22(13,15)4/h11,15,17-20H,5-10,12H2,1-4H3

InChI_3D 1S/C22H32O3/c1-13-11-16(24)12-15-5-6-17-18-7-8-20(25-14(2)23)21(18,3)10-9-19(17)22(13,15)4/h11,15,17-20H,5-10,12H2,1-4H3/t15-,17-,18-,19-,20-,21-,22-/m0/s1

AuxInfo 1/0/N:19,20,22,21,6,7,8,10,9,11,1,5,2,4,12,3,13,15,14,16,18,17,24,23,25/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;;s6;;;s8;s9;s5s6;s7;s9s13;s8s13;s10;s2s12s14;s11s15s16;s2;s4;s17;s18;d3;d4;s4s16;s1;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;s21;s22;s22;s22;/rC:0,1.0056,0;.8679,1.5135,0;;4.4308,5.3064,0;.8679,-.4977,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8679,3.2635,0;3.7863,6.071,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;5.4152,5.4823,0;4.0908,4.366,0;-.4337,1.2543,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.1698,.2505,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;.3679,3.2635,0;.8679,3.7635,0;1.3679,3.2635,0;4.1686,6.3933,0;3.404,5.7488,0;3.4641,6.4534,0;.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;

Duplicates ChEBI31828

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31828.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31828.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31828.sdf

Formula	C₂₂H₃₂O₃
MW	344.49
InChIKey	PGAUJQOPTMSERF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	4.696
PSA	43.37
MR	99.903
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.35126
PM7_Total_Energy_ev	-4021.39953
PM7_Electronic_Energy_ev	-36090.59911
PM7_Dipole_Debye	4.99704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.795
PM7_LUMO_Energy_ev	-0.033
PM7_COSMO_Area_square_ang	356.39
PM7_COSMO_Volue_cubic_ang	448.15
PM7_Electron_Affinity_ev	0.033
PM7_Ionization_Energy_ev	9.795
PM7_Energy_Gap_ev	9.762
PM7_Global_Hardness_ev	4.881
PM7_Global_Softness_ev	0.2048760499897562
PM7_Chemical_Potential_ev	-4.914
PM7_Electronigativity_ev	4.914
PM7_Back_Donation_Energy_ev	-1.22025
PM7_Electrophilicity_ev	2.4736115550092195
OPENEYE_Name	[(5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-1,10,13-trimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILES	C1=C(C2(C(CC1=O)CCC3C2CCC4(C3CCC4OC(=O)C)C)C)C
Canonical_SMILES	CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C(=CC(=O)C2)C
InChI	1/C22H32O3/c1-13-11-16(24)12-15-5-6-17-18-7-8-20(25-14(2)23)21(18,3)10-9-19(17)22(13,15)4/h11,15,17-20H,5-10,12H2,1-4H3
InChI_3D	1S/C22H32O3/c1-13-11-16(24)12-15-5-6-17-18-7-8-20(25-14(2)23)21(18,3)10-9-19(17)22(13,15)4/h11,15,17-20H,5-10,12H2,1-4H3/t15-,17-,18-,19-,20-,21-,22-/m0/s1
AuxInfo	1/0/N:19,20,22,21,6,7,8,10,9,11,1,5,2,4,12,3,13,15,14,16,18,17,24,23,25/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;;s6;;;s8;s9;s5s6;s7;s9s13;s8s13;s10;s2s12s14;s11s15s16;s2;s4;s17;s18;d3;d4;s4s16;s1;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;s21;s22;s22;s22;/rC:0,1.0056,0;.8679,1.5135,0;;4.4308,5.3064,0;.8679,-.4977,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8679,3.2635,0;3.7863,6.071,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;5.4152,5.4823,0;4.0908,4.366,0;-.4337,1.2543,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.1698,.2505,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;.3679,3.2635,0;.8679,3.7635,0;1.3679,3.2635,0;4.1686,6.3933,0;3.404,5.7488,0;3.4641,6.4534,0;.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;
Duplicates	ChEBI31828
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31828.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31828.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31828.sdf