CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34165 (10723)

Formula C₁₈H₂₂O₃

MW 286.37

InChIKey KJDGFQJCHFJTRH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.7882

PSA 57.53

MR 81.2268

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.28109

PM7_Total_Energy_ev -3394.44945

PM7_Electronic_Energy_ev -26072.45234

PM7_Dipole_Debye 2.46282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -0.007

PM7_COSMO_Area_square_ang 294.03

PM7_COSMO_Volue_cubic_ang 350.03

PM7_Electron_Affinity_ev 0.007

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 9.01

PM7_Global_Hardness_ev 4.505

PM7_Global_Softness_ev 0.22197558268590456

PM7_Chemical_Potential_ev -4.512

PM7_Electronigativity_ev 4.512

PM7_Back_Donation_Energy_ev -1.12625

PM7_Electrophilicity_ev 2.2595054384017756

OPENEYE_Name (8~{R},9~{S},13~{S},14~{S},17~{R})-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6~{H}-cyclopenta[a]phenanthren-16-one

SMILES c1cc(cc2c1C3CCC4(C(C(=O)CC4C3CC2)O)C)O

Canonical_SMILES O=C1C[C@@H]2[C@]([C@H]1O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O

InChI 1/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,17,19,21H,2,4,6-7,9H2,1H3

InChI_3D 1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,17,19,21H,2,4,6-7,9H2,1H3/t13-,14-,15+,17+,18+/m1/s1

AuxInfo 1/0/N:18,8,2,10,1,11,12,3,9,5,6,4,13,16,15,7,14,17,20,19,21/rA:43cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;s7;s8;;s11;s4s11;s7;s9;s10s13s15;s12s14s15;s17;d7;s6;s14;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s20;s21;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;6.0928,2.5162,0;2.6037,-.4989,0;6.0915,1.5061,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;2.6012,1.5123,0;5.2187,3.0279,0;4.3477,1.5084,0;3.4759,1.0071,0;4.349,2.5184,0;5.2163,2.0206,0;6.9606,3.013,0;-.8653,-.5013,0;5.8629,3.7927,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5054,0;6.0908,1.0061,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;4.8965,3.4102,0;4.4764,1.0252,0;3.4764,1.5071,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-.8646,-1.0013,0;5.6928,4.2629,0;

Duplicates ChEBI34165

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34165.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34165.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34165.sdf

Formula	C₁₈H₂₂O₃
MW	286.37
InChIKey	KJDGFQJCHFJTRH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.7882
PSA	57.53
MR	81.2268
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.28109
PM7_Total_Energy_ev	-3394.44945
PM7_Electronic_Energy_ev	-26072.45234
PM7_Dipole_Debye	2.46282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-0.007
PM7_COSMO_Area_square_ang	294.03
PM7_COSMO_Volue_cubic_ang	350.03
PM7_Electron_Affinity_ev	0.007
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	9.01
PM7_Global_Hardness_ev	4.505
PM7_Global_Softness_ev	0.22197558268590456
PM7_Chemical_Potential_ev	-4.512
PM7_Electronigativity_ev	4.512
PM7_Back_Donation_Energy_ev	-1.12625
PM7_Electrophilicity_ev	2.2595054384017756
OPENEYE_Name	(8~{R},9~{S},13~{S},14~{S},17~{R})-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6~{H}-cyclopenta[a]phenanthren-16-one
SMILES	c1cc(cc2c1C3CCC4(C(C(=O)CC4C3CC2)O)C)O
Canonical_SMILES	O=C1C[C@@H]2[C@]([C@H]1O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O
InChI	1/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,17,19,21H,2,4,6-7,9H2,1H3
InChI_3D	1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,17,19,21H,2,4,6-7,9H2,1H3/t13-,14-,15+,17+,18+/m1/s1
AuxInfo	1/0/N:18,8,2,10,1,11,12,3,9,5,6,4,13,16,15,7,14,17,20,19,21/rA:43cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;s7;s8;;s11;s4s11;s7;s9;s10s13s15;s12s14s15;s17;d7;s6;s14;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s20;s21;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;6.0928,2.5162,0;2.6037,-.4989,0;6.0915,1.5061,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;2.6012,1.5123,0;5.2187,3.0279,0;4.3477,1.5084,0;3.4759,1.0071,0;4.349,2.5184,0;5.2163,2.0206,0;6.9606,3.013,0;-.8653,-.5013,0;5.8629,3.7927,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5054,0;6.0908,1.0061,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;4.8965,3.4102,0;4.4764,1.0252,0;3.4764,1.5071,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-.8646,-1.0013,0;5.6928,4.2629,0;
Duplicates	ChEBI34165
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34165.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34165.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34165.sdf