CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34341 (10876)

Formula C₁₉H₂₈O₂

MW 288.43

InChIKey XFFZLECPCHQJIR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 4.2043

PSA 29.46

MR 86.0298

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.19383

PM7_Total_Energy_ev -3302.599

PM7_Electronic_Energy_ev -27149.69351

PM7_Dipole_Debye 2.69124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev 1.22

PM7_COSMO_Area_square_ang 315.28

PM7_COSMO_Volue_cubic_ang 375.27

PM7_Electron_Affinity_ev -1.22

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 9.917

PM7_Global_Hardness_ev 4.9585

PM7_Global_Softness_ev 0.20167389331451044

PM7_Chemical_Potential_ev -3.7385

PM7_Electronigativity_ev 3.7385

PM7_Back_Donation_Energy_ev -1.239625

PM7_Electrophilicity_ev 1.4093357114046587

OPENEYE_Name (8~{R},9~{S},13~{S},14~{S},17~{S})-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol

SMILES C1=C(CC2=C(C1)C3CCC4(C(C3CC2)CCC4O)C)OC

Canonical_SMILES COC1=CCC2=C(C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C

InChI 1/C19H28O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,15-18,20H,3,5-11H2,1-2H3

InChI_3D 1S/C19H28O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,15-18,20H,3,5-11H2,1-2H3/t15-,16-,17+,18+,19+/m1/s1

AuxInfo 1/0/N:18,19,7,1,8,5,10,11,9,12,6,3,4,2,13,14,15,16,17,20,21/rA:49cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1s2;s3s4;s3;s7;;;s10;s9;s2s9;s8s13;s10s14;s11;s12s15s16;s17;;s16;s4s19;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;/rC:0,1.0056,0;1.7358,1.0056,0;1.7371,0,0;;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-.8638,-1.5013,0;6.3461,4.3663,0;-.8653,-.5013,0;-.4337,1.2543,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;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;4.8965,3.4102,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;6.176,4.8365,0;

Duplicates ChEBI34341

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34341.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34341.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34341.sdf

Formula	C₁₉H₂₈O₂
MW	288.43
InChIKey	XFFZLECPCHQJIR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	4.2043
PSA	29.46
MR	86.0298
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.19383
PM7_Total_Energy_ev	-3302.599
PM7_Electronic_Energy_ev	-27149.69351
PM7_Dipole_Debye	2.69124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	1.22
PM7_COSMO_Area_square_ang	315.28
PM7_COSMO_Volue_cubic_ang	375.27
PM7_Electron_Affinity_ev	-1.22
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	9.917
PM7_Global_Hardness_ev	4.9585
PM7_Global_Softness_ev	0.20167389331451044
PM7_Chemical_Potential_ev	-3.7385
PM7_Electronigativity_ev	3.7385
PM7_Back_Donation_Energy_ev	-1.239625
PM7_Electrophilicity_ev	1.4093357114046587
OPENEYE_Name	(8~{R},9~{S},13~{S},14~{S},17~{S})-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILES	C1=C(CC2=C(C1)C3CCC4(C(C3CC2)CCC4O)C)OC
Canonical_SMILES	COC1=CCC2=C(C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
InChI	1/C19H28O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,15-18,20H,3,5-11H2,1-2H3
InChI_3D	1S/C19H28O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,15-18,20H,3,5-11H2,1-2H3/t15-,16-,17+,18+,19+/m1/s1
AuxInfo	1/0/N:18,19,7,1,8,5,10,11,9,12,6,3,4,2,13,14,15,16,17,20,21/rA:49cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1s2;s3s4;s3;s7;;;s10;s9;s2s9;s8s13;s10s14;s11;s12s15s16;s17;;s16;s4s19;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;/rC:0,1.0056,0;1.7358,1.0056,0;1.7371,0,0;;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-.8638,-1.5013,0;6.3461,4.3663,0;-.8653,-.5013,0;-.4337,1.2543,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;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;4.8965,3.4102,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;6.176,4.8365,0;
Duplicates	ChEBI34341
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34341.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34341.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34341.sdf