CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34178 (10735)

Formula C₁₈H₂₀O₂

MW 268.35

InChIKey RYWZPRVUQHMJFF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 3.7362

PSA 40.46

MR 81.4188

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.57249

PM7_Total_Energy_ev -3071.80462

PM7_Electronic_Energy_ev -23071.03189

PM7_Dipole_Debye 2.92457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.329

PM7_LUMO_Energy_ev -0.673

PM7_COSMO_Area_square_ang 281.89

PM7_COSMO_Volue_cubic_ang 328.87

PM7_Electron_Affinity_ev 0.673

PM7_Ionization_Energy_ev 8.329

PM7_Energy_Gap_ev 7.656

PM7_Global_Hardness_ev 3.828

PM7_Global_Softness_ev 0.2612330198537095

PM7_Chemical_Potential_ev -4.501

PM7_Electronigativity_ev 4.501

PM7_Back_Donation_Energy_ev -0.957

PM7_Electrophilicity_ev 2.6461600052246603

OPENEYE_Name (13~{S},14~{S},17~{R})-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3,17-diol

SMILES c1cc2c(c3c1cc(cc3)O)CCC4(C2CCC4O)C

Canonical_SMILES Oc1ccc2c(c1)ccc1c2CC[C@]2([C@H]1CC[C@H]2O)C

InChI 1/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16-17,19-20H,6-9H2,1H3

InChI_3D 1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16-17,19-20H,6-9H2,1H3/t16-,17+,18-/m0/s1

AuxInfo 1/0/N:18,1,4,3,2,13,14,11,12,5,6,10,7,9,8,15,16,17,19,20/rA:40cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1s5;s2d6;s3;s7d8;s4d5;s9;s11;;s13;s8s13;s14;s12s15s16;s17;s10;s16;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s20;/rC:2.6037,-.4989,0;.8679,1.5135,0;3.4748,.0023,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-.8653,-.5013,0;6.3461,4.3663,0;2.6036,-.9989,0;.8679,2.0135,0;3.9075,-.2483,0;-.4337,1.2543,0;.8677,-.9977,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.9151,1.7591,0;4.8965,3.4102,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;-.8646,-1.0013,0;6.176,4.8365,0;

Duplicates ChEBI34178

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34178.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34178.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34178.sdf

Formula	C₁₈H₂₀O₂
MW	268.35
InChIKey	RYWZPRVUQHMJFF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	3.7362
PSA	40.46
MR	81.4188
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.57249
PM7_Total_Energy_ev	-3071.80462
PM7_Electronic_Energy_ev	-23071.03189
PM7_Dipole_Debye	2.92457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.329
PM7_LUMO_Energy_ev	-0.673
PM7_COSMO_Area_square_ang	281.89
PM7_COSMO_Volue_cubic_ang	328.87
PM7_Electron_Affinity_ev	0.673
PM7_Ionization_Energy_ev	8.329
PM7_Energy_Gap_ev	7.656
PM7_Global_Hardness_ev	3.828
PM7_Global_Softness_ev	0.2612330198537095
PM7_Chemical_Potential_ev	-4.501
PM7_Electronigativity_ev	4.501
PM7_Back_Donation_Energy_ev	-0.957
PM7_Electrophilicity_ev	2.6461600052246603
OPENEYE_Name	(13~{S},14~{S},17~{R})-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3,17-diol
SMILES	c1cc2c(c3c1cc(cc3)O)CCC4(C2CCC4O)C
Canonical_SMILES	Oc1ccc2c(c1)ccc1c2CC[C@]2([C@H]1CC[C@H]2O)C
InChI	1/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16-17,19-20H,6-9H2,1H3
InChI_3D	1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16-17,19-20H,6-9H2,1H3/t16-,17+,18-/m0/s1
AuxInfo	1/0/N:18,1,4,3,2,13,14,11,12,5,6,10,7,9,8,15,16,17,19,20/rA:40cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1s5;s2d6;s3;s7d8;s4d5;s9;s11;;s13;s8s13;s14;s12s15s16;s17;s10;s16;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s20;/rC:2.6037,-.4989,0;.8679,1.5135,0;3.4748,.0023,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-.8653,-.5013,0;6.3461,4.3663,0;2.6036,-.9989,0;.8679,2.0135,0;3.9075,-.2483,0;-.4337,1.2543,0;.8677,-.9977,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.9151,1.7591,0;4.8965,3.4102,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;-.8646,-1.0013,0;6.176,4.8365,0;
Duplicates	ChEBI34178
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34178.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34178.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34178.sdf