CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190043 (104139)

Formula C₁₈H₂₂O₂

MW 270.37

InChIKey BHTWZQKERRCPRZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 3.7615

PSA 34.14

MR 79.376

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.47448

PM7_Total_Energy_ev -3098.98008

PM7_Electronic_Energy_ev -23935.64649

PM7_Dipole_Debye 4.5717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.31

PM7_LUMO_Energy_ev -0.514

PM7_COSMO_Area_square_ang 287.29

PM7_COSMO_Volue_cubic_ang 339.6

PM7_Electron_Affinity_ev 0.514

PM7_Ionization_Energy_ev 9.31

PM7_Energy_Gap_ev 8.796

PM7_Global_Hardness_ev 4.398

PM7_Global_Softness_ev 0.22737608003638018

PM7_Chemical_Potential_ev -4.912

PM7_Electronigativity_ev 4.912

PM7_Back_Donation_Energy_ev -1.0995

PM7_Electrophilicity_ev 2.743035925420646

OPENEYE_Name (8~{S},13~{S},14~{S})-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

SMILES C1=C2C(=C3CCC4(C(=O)CCC4C3CC2)C)CCC1=O

Canonical_SMILES O=C1CCC2=C3CC[C@]4([C@H]([C@@H]3CCC2=C1)CCC4=O)C

InChI 1/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,15-16H,2-9H2,1H3

InChI_3D 1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,15-16H,2-9H2,1H3/t15-,16+,18+/m1/s1

AuxInfo 1/0/N:18,7,10,12,8,14,11,9,13,1,2,5,3,4,15,16,6,17,19,20/rA:42cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;;s2;s3;s4;s5s8;s6;s7;s9;s11;s4s12;s14s15;s6s13s16;s17;d5;d6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;/rC:.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5123,0;;5.2187,3.0279,0;2.6037,-.4989,0;.8679,1.5135,0;2.5967,2.5196,0;0,1.0056,0;6.0928,2.5162,0;3.4748,.0023,0;3.4743,3.0237,0;6.0915,1.5061,0;3.4759,1.0071,0;4.3477,1.5084,0;4.349,2.5184,0;5.2163,2.0206,0;-.8653,-.5013,0;5.2185,4.0279,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;.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;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5055,0;6.0908,1.0061,0;3.4764,1.5071,0;4.4764,1.0252,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;

Duplicates ChEBI190043

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190043.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190043.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190043.sdf

Formula	C₁₈H₂₂O₂
MW	270.37
InChIKey	BHTWZQKERRCPRZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	3.7615
PSA	34.14
MR	79.376
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.47448
PM7_Total_Energy_ev	-3098.98008
PM7_Electronic_Energy_ev	-23935.64649
PM7_Dipole_Debye	4.5717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.31
PM7_LUMO_Energy_ev	-0.514
PM7_COSMO_Area_square_ang	287.29
PM7_COSMO_Volue_cubic_ang	339.6
PM7_Electron_Affinity_ev	0.514
PM7_Ionization_Energy_ev	9.31
PM7_Energy_Gap_ev	8.796
PM7_Global_Hardness_ev	4.398
PM7_Global_Softness_ev	0.22737608003638018
PM7_Chemical_Potential_ev	-4.912
PM7_Electronigativity_ev	4.912
PM7_Back_Donation_Energy_ev	-1.0995
PM7_Electrophilicity_ev	2.743035925420646
OPENEYE_Name	(8~{S},13~{S},14~{S})-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILES	C1=C2C(=C3CCC4(C(=O)CCC4C3CC2)C)CCC1=O
Canonical_SMILES	O=C1CCC2=C3CC[C@]4([C@H]([C@@H]3CCC2=C1)CCC4=O)C
InChI	1/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,15-16H,2-9H2,1H3
InChI_3D	1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,15-16H,2-9H2,1H3/t15-,16+,18+/m1/s1
AuxInfo	1/0/N:18,7,10,12,8,14,11,9,13,1,2,5,3,4,15,16,6,17,19,20/rA:42cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;;s2;s3;s4;s5s8;s6;s7;s9;s11;s4s12;s14s15;s6s13s16;s17;d5;d6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;/rC:.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5123,0;;5.2187,3.0279,0;2.6037,-.4989,0;.8679,1.5135,0;2.5967,2.5196,0;0,1.0056,0;6.0928,2.5162,0;3.4748,.0023,0;3.4743,3.0237,0;6.0915,1.5061,0;3.4759,1.0071,0;4.3477,1.5084,0;4.349,2.5184,0;5.2163,2.0206,0;-.8653,-.5013,0;5.2185,4.0279,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;.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;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5055,0;6.0908,1.0061,0;3.4764,1.5071,0;4.4764,1.0252,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;
Duplicates	ChEBI190043
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190043.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190043.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190043.sdf