CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36412 (11816)

Formula C₁₈H₂₈O₂

MW 276.42

InChIKey UOUIARGWRPHDBX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 3.569

PSA 37.3

MR 81.2858

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.76722

PM7_Total_Energy_ev -3181.10535

PM7_Electronic_Energy_ev -26295.77868

PM7_Dipole_Debye 3.72957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.673

PM7_LUMO_Energy_ev 0.932

PM7_COSMO_Area_square_ang 296.72

PM7_COSMO_Volue_cubic_ang 363.24

PM7_Electron_Affinity_ev -0.932

PM7_Ionization_Energy_ev 9.673

PM7_Energy_Gap_ev 10.605

PM7_Global_Hardness_ev 5.3025

PM7_Global_Softness_ev 0.1885902876001886

PM7_Chemical_Potential_ev -4.3705

PM7_Electronigativity_ev 4.3705

PM7_Back_Donation_Energy_ev -1.325625

PM7_Electrophilicity_ev 1.8011570249882132

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

SMILES C1(=O)CCC2C1(CCC3C2CCC4C3CCC(C4)O)C

Canonical_SMILES O[C@@H]1CC[C@H]2[C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C

InChI 1/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3

InChI_3D 1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12+,13-,14+,15+,16-,18-/m0/s1

AuxInfo 1/0/N:18,4,8,5,6,3,2,7,9,10,12,16,14,15,13,11,1,17,20,19/rA:48cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;;;s6;s7;;s3;s4s10;s5s11;s6s12;s7s13s14;s8s10;s1s9s11;s17;d1;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s20;/rC:5.2187,3.0279,0;6.0928,2.5162,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;.8679,1.5135,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,-.4977,0;4.3477,1.5084,0;1.7371,0,0;3.4759,1.0071,0;1.7358,1.0056,0;2.6012,1.5123,0;;4.349,2.5184,0;5.2163,2.0206,0;5.2185,4.0279,0;-.5953,-1.6456,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;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;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;1.1888,-.8812,0;.5468,-.881,0;4.4764,1.0252,0;1.3044,.2505,0;3.4764,1.5071,0;2.1697,.7572,0;2.6027,1.0123,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-1.0876,-1.7334,0;

Duplicates ChEBI36412

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36412.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36412.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36412.sdf

Formula	C₁₈H₂₈O₂
MW	276.42
InChIKey	UOUIARGWRPHDBX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	3.569
PSA	37.3
MR	81.2858
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.76722
PM7_Total_Energy_ev	-3181.10535
PM7_Electronic_Energy_ev	-26295.77868
PM7_Dipole_Debye	3.72957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.673
PM7_LUMO_Energy_ev	0.932
PM7_COSMO_Area_square_ang	296.72
PM7_COSMO_Volue_cubic_ang	363.24
PM7_Electron_Affinity_ev	-0.932
PM7_Ionization_Energy_ev	9.673
PM7_Energy_Gap_ev	10.605
PM7_Global_Hardness_ev	5.3025
PM7_Global_Softness_ev	0.1885902876001886
PM7_Chemical_Potential_ev	-4.3705
PM7_Electronigativity_ev	4.3705
PM7_Back_Donation_Energy_ev	-1.325625
PM7_Electrophilicity_ev	1.8011570249882132
OPENEYE_Name	(3~{R},5~{S},8~{R},9~{R},10~{S},13~{S},14~{S})-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-one
SMILES	C1(=O)CCC2C1(CCC3C2CCC4C3CCC(C4)O)C
Canonical_SMILES	O[C@@H]1CC[C@H]2[C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
InChI	1/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3
InChI_3D	1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12+,13-,14+,15+,16-,18-/m0/s1
AuxInfo	1/0/N:18,4,8,5,6,3,2,7,9,10,12,16,14,15,13,11,1,17,20,19/rA:48cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;;;s6;s7;;s3;s4s10;s5s11;s6s12;s7s13s14;s8s10;s1s9s11;s17;d1;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s20;/rC:5.2187,3.0279,0;6.0928,2.5162,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;.8679,1.5135,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,-.4977,0;4.3477,1.5084,0;1.7371,0,0;3.4759,1.0071,0;1.7358,1.0056,0;2.6012,1.5123,0;;4.349,2.5184,0;5.2163,2.0206,0;5.2185,4.0279,0;-.5953,-1.6456,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;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;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;1.1888,-.8812,0;.5468,-.881,0;4.4764,1.0252,0;1.3044,.2505,0;3.4764,1.5071,0;2.1697,.7572,0;2.6027,1.0123,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-1.0876,-1.7334,0;
Duplicates	ChEBI36412
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36412.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36412.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36412.sdf