CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15826 (5203)

Formula C₂₁H₃₀O₃

MW 330.47

InChIKey LOVNYFVWYTXDRE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 3.6943

PSA 54.37

MR 95.1728

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.57899

PM7_Total_Energy_ev -3871.55276

PM7_Electronic_Energy_ev -33988.59169

PM7_Dipole_Debye 2.65273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.833

PM7_LUMO_Energy_ev -0.08

PM7_COSMO_Area_square_ang 336.88

PM7_COSMO_Volue_cubic_ang 426.49

PM7_Electron_Affinity_ev 0.08

PM7_Ionization_Energy_ev 9.833

PM7_Energy_Gap_ev 9.753

PM7_Global_Hardness_ev 4.8765

PM7_Global_Softness_ev 0.20506510817184456

PM7_Chemical_Potential_ev -4.9565

PM7_Electronigativity_ev 4.9565

PM7_Back_Donation_Energy_ev -1.219125

PM7_Electrophilicity_ev 2.51890620834615

OPENEYE_Name (8~{S},9~{S},10~{R},13~{S},14~{S},16~{R},17~{R})-17-acetyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

SMILES C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CC(C4C(=O)C)O)C

Canonical_SMILES O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2C(=O)C)O)C)C

InChI 1/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3

InChI_3D 1S/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21+/m1/s1

AuxInfo 1/0/N:19,20,21,5,7,6,9,8,10,1,11,4,2,3,13,14,15,16,12,17,18,23,22,24/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;s9;;s4;s7;s9s13;s11s13;s11s12;s2s8s14;s10s12s15;s4;s17;s18;d3;d4;s16;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;s24;/rC:.8679,-.4977,0;1.7371,0,0;;4.0908,4.366,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;5.2187,3.0279,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;6.0928,2.5162,0;1.7358,1.0056,0;4.349,2.5184,0;4.4308,5.3064,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;3.1064,4.1901,0;6.6986,4.158,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5055,0;6.0908,1.0061,0;5.5408,3.4103,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;6.585,2.428,0;4.901,5.1365,0;3.9606,5.4764,0;4.6007,5.7767,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;7.1914,4.2426,0;

Duplicates ChEBI15826;ChEBI166774_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15826.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15826.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15826.sdf

Formula	C₂₁H₃₀O₃
MW	330.47
InChIKey	LOVNYFVWYTXDRE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	3.6943
PSA	54.37
MR	95.1728
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.57899
PM7_Total_Energy_ev	-3871.55276
PM7_Electronic_Energy_ev	-33988.59169
PM7_Dipole_Debye	2.65273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.833
PM7_LUMO_Energy_ev	-0.08
PM7_COSMO_Area_square_ang	336.88
PM7_COSMO_Volue_cubic_ang	426.49
PM7_Electron_Affinity_ev	0.08
PM7_Ionization_Energy_ev	9.833
PM7_Energy_Gap_ev	9.753
PM7_Global_Hardness_ev	4.8765
PM7_Global_Softness_ev	0.20506510817184456
PM7_Chemical_Potential_ev	-4.9565
PM7_Electronigativity_ev	4.9565
PM7_Back_Donation_Energy_ev	-1.219125
PM7_Electrophilicity_ev	2.51890620834615
OPENEYE_Name	(8~{S},9~{S},10~{R},13~{S},14~{S},16~{R},17~{R})-17-acetyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES	C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CC(C4C(=O)C)O)C
Canonical_SMILES	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2C(=O)C)O)C)C
InChI	1/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3
InChI_3D	1S/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21+/m1/s1
AuxInfo	1/0/N:19,20,21,5,7,6,9,8,10,1,11,4,2,3,13,14,15,16,12,17,18,23,22,24/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;s9;;s4;s7;s9s13;s11s13;s11s12;s2s8s14;s10s12s15;s4;s17;s18;d3;d4;s16;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;s24;/rC:.8679,-.4977,0;1.7371,0,0;;4.0908,4.366,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;5.2187,3.0279,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;6.0928,2.5162,0;1.7358,1.0056,0;4.349,2.5184,0;4.4308,5.3064,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;3.1064,4.1901,0;6.6986,4.158,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5055,0;6.0908,1.0061,0;5.5408,3.4103,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;6.585,2.428,0;4.901,5.1365,0;3.9606,5.4764,0;4.6007,5.7767,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;7.1914,4.2426,0;
Duplicates	ChEBI15826;ChEBI166774_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15826.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15826.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15826.sdf