CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34339 (10874)

Formula C₁₈H₂₀O₂

MW 268.35

InChIKey WTRRIQCGCGCMQA-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 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 3.898

PSA 37.3

MR 80.383

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.63592

PM7_Total_Energy_ev -3071.64058

PM7_Electronic_Energy_ev -23071.33692

PM7_Dipole_Debye 3.22319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.85

PM7_LUMO_Energy_ev -0.382

PM7_COSMO_Area_square_ang 283.38

PM7_COSMO_Volue_cubic_ang 332.56

PM7_Electron_Affinity_ev 0.382

PM7_Ionization_Energy_ev 8.85

PM7_Energy_Gap_ev 8.468

PM7_Global_Hardness_ev 4.234

PM7_Global_Softness_ev 0.23618327822390175

PM7_Chemical_Potential_ev -4.616

PM7_Electronigativity_ev 4.616

PM7_Back_Donation_Energy_ev -1.0585

PM7_Electrophilicity_ev 2.5162324043457724

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

SMILES c1cc(cc2c1C3CCC4(C(=O)CCC4C3C=C2)C)O

Canonical_SMILES Oc1ccc2c(c1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)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/h2-5,10,14-16,19H,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/h2-5,10,14-16,19H,6-9H2,1H3/t14-,15-,16+,18+/m1/s1

AuxInfo 1/0/N:18,7,2,8,1,11,10,12,13,3,4,6,5,14,15,16,9,17,20,19/rA:40cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;;s9;s10;;s12;s5s12;s8s14;s11s15;s9s13s16;s17;d9;s6;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s20;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;;2.6037,-.4989,0;3.4748,.0023,0;5.2187,3.0279,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;4.349,2.5184,0;5.2163,2.0206,0;5.2185,4.0279,0;-.8653,-.5013,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.6036,-.9989,0;3.9075,-.2483,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;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;3.4764,1.5071,0;4.4764,1.0252,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;-.8646,-1.0013,0;

Duplicates ChEBI34339

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34339.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34339.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34339.sdf

Formula	C₁₈H₂₀O₂
MW	268.35
InChIKey	WTRRIQCGCGCMQA-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	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	3.898
PSA	37.3
MR	80.383
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.63592
PM7_Total_Energy_ev	-3071.64058
PM7_Electronic_Energy_ev	-23071.33692
PM7_Dipole_Debye	3.22319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.85
PM7_LUMO_Energy_ev	-0.382
PM7_COSMO_Area_square_ang	283.38
PM7_COSMO_Volue_cubic_ang	332.56
PM7_Electron_Affinity_ev	0.382
PM7_Ionization_Energy_ev	8.85
PM7_Energy_Gap_ev	8.468
PM7_Global_Hardness_ev	4.234
PM7_Global_Softness_ev	0.23618327822390175
PM7_Chemical_Potential_ev	-4.616
PM7_Electronigativity_ev	4.616
PM7_Back_Donation_Energy_ev	-1.0585
PM7_Electrophilicity_ev	2.5162324043457724
OPENEYE_Name	(8~{R},9~{S},13~{S},14~{S})-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-8~{H}-cyclopenta[a]phenanthren-17-one
SMILES	c1cc(cc2c1C3CCC4(C(=O)CCC4C3C=C2)C)O
Canonical_SMILES	Oc1ccc2c(c1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)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/h2-5,10,14-16,19H,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/h2-5,10,14-16,19H,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
AuxInfo	1/0/N:18,7,2,8,1,11,10,12,13,3,4,6,5,14,15,16,9,17,20,19/rA:40cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;;s9;s10;;s12;s5s12;s8s14;s11s15;s9s13s16;s17;d9;s6;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s20;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;;2.6037,-.4989,0;3.4748,.0023,0;5.2187,3.0279,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;4.349,2.5184,0;5.2163,2.0206,0;5.2185,4.0279,0;-.8653,-.5013,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.6036,-.9989,0;3.9075,-.2483,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;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;3.4764,1.5071,0;4.4764,1.0252,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;-.8646,-1.0013,0;
Duplicates	ChEBI34339
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34339.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34339.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34339.sdf