CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34463 (10973)

Formula C₁₉H₂₆O₃

MW 302.41

InChIKey VRHVOUYZPKSINF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 3.3463

PSA 51.21

MR 85.071

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.17773

PM7_Total_Energy_ev -3571.96837

PM7_Electronic_Energy_ev -29861.6481

PM7_Dipole_Debye 4.86688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.864

PM7_LUMO_Energy_ev 0.449

PM7_COSMO_Area_square_ang 301.96

PM7_COSMO_Volue_cubic_ang 380.54

PM7_Electron_Affinity_ev -0.449

PM7_Ionization_Energy_ev 9.864

PM7_Energy_Gap_ev 10.313

PM7_Global_Hardness_ev 5.1565

PM7_Global_Softness_ev 0.1939299912731504

PM7_Chemical_Potential_ev -4.7075

PM7_Electronigativity_ev 4.7075

PM7_Back_Donation_Energy_ev -1.289125

PM7_Electrophilicity_ev 2.148798240085329

OPENEYE_Name (5~{S},8~{S},9~{S},10~{S},13~{S},14~{S})-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11,17-trione

SMILES C1(=O)CCC2(C3C(=O)CC4(C(=O)CCC4C3CCC2C1)C)C

Canonical_SMILES O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CCC2=O)C)C

InChI 1/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11,13-14,17H,3-10H2,1-2H3

InChI_3D 1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11,13-14,17H,3-10H2,1-2H3/t11-,13-,14-,17+,18-,19-/m0/s1

AuxInfo 1/0/N:19,18,10,11,9,7,4,8,5,6,13,1,15,14,2,3,12,17,16,20,21,22/rA:48cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s4;s7;;s10;s2;s5s10;s9;s11s12s14;s3s6s14;s8s12s13;s16;s17;d1;d2;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;2.5967,2.5196,0;5.2187,3.0279,0;0,1.0056,0;.8679,-.4977,0;3.4743,3.0237,0;6.0928,2.5162,0;.8679,1.5135,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;2.6012,1.5123,0;1.7371,0,0;4.3477,1.5084,0;3.4759,1.0071,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;1.7356,2.7556,0;-.8653,-.5013,0;1.7301,3.0186,0;5.2185,4.0279,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.6027,1.0123,0;1.3044,.2505,0;4.4764,1.0252,0;3.4764,1.5071,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;1.2356,2.7555,0;2.2356,2.7557,0;1.7355,3.2556,0;

Duplicates ChEBI34463

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34463.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34463.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34463.sdf

Formula	C₁₉H₂₆O₃
MW	302.41
InChIKey	VRHVOUYZPKSINF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	3.3463
PSA	51.21
MR	85.071
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.17773
PM7_Total_Energy_ev	-3571.96837
PM7_Electronic_Energy_ev	-29861.6481
PM7_Dipole_Debye	4.86688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.864
PM7_LUMO_Energy_ev	0.449
PM7_COSMO_Area_square_ang	301.96
PM7_COSMO_Volue_cubic_ang	380.54
PM7_Electron_Affinity_ev	-0.449
PM7_Ionization_Energy_ev	9.864
PM7_Energy_Gap_ev	10.313
PM7_Global_Hardness_ev	5.1565
PM7_Global_Softness_ev	0.1939299912731504
PM7_Chemical_Potential_ev	-4.7075
PM7_Electronigativity_ev	4.7075
PM7_Back_Donation_Energy_ev	-1.289125
PM7_Electrophilicity_ev	2.148798240085329
OPENEYE_Name	(5~{S},8~{S},9~{S},10~{S},13~{S},14~{S})-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11,17-trione
SMILES	C1(=O)CCC2(C3C(=O)CC4(C(=O)CCC4C3CCC2C1)C)C
Canonical_SMILES	O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CCC2=O)C)C
InChI	1/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11,13-14,17H,3-10H2,1-2H3
InChI_3D	1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11,13-14,17H,3-10H2,1-2H3/t11-,13-,14-,17+,18-,19-/m0/s1
AuxInfo	1/0/N:19,18,10,11,9,7,4,8,5,6,13,1,15,14,2,3,12,17,16,20,21,22/rA:48cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s4;s7;;s10;s2;s5s10;s9;s11s12s14;s3s6s14;s8s12s13;s16;s17;d1;d2;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;2.5967,2.5196,0;5.2187,3.0279,0;0,1.0056,0;.8679,-.4977,0;3.4743,3.0237,0;6.0928,2.5162,0;.8679,1.5135,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;2.6012,1.5123,0;1.7371,0,0;4.3477,1.5084,0;3.4759,1.0071,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;1.7356,2.7556,0;-.8653,-.5013,0;1.7301,3.0186,0;5.2185,4.0279,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.6027,1.0123,0;1.3044,.2505,0;4.4764,1.0252,0;3.4764,1.5071,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;1.2356,2.7555,0;2.2356,2.7557,0;1.7355,3.2556,0;
Duplicates	ChEBI34463
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34463.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34463.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34463.sdf