CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50593_s0 (14443)

Formula C₂₈H₄₄O

MW 396.66

InChIKey DBPZYKHQDWKORQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.15

logP 7.9071

PSA 17.07

MR 126.986

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.90752

PM7_Total_Energy_ev -4329.92235

PM7_Electronic_Energy_ev -44314.20715

PM7_Dipole_Debye 4.04275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.883

PM7_LUMO_Energy_ev 0.913

PM7_COSMO_Area_square_ang 425.57

PM7_COSMO_Volue_cubic_ang 556.4

PM7_Electron_Affinity_ev -0.913

PM7_Ionization_Energy_ev 8.883

PM7_Energy_Gap_ev 9.796

PM7_Global_Hardness_ev 4.898

PM7_Global_Softness_ev 0.2041649652919559

PM7_Chemical_Potential_ev -3.985

PM7_Electronigativity_ev 3.985

PM7_Back_Donation_Energy_ev -1.2245

PM7_Electrophilicity_ev 1.6210927929767251

OPENEYE_Name (4~{R},5~{S},10~{S},13~{R},14~{R},17~{R})-17-[(1~{R})-1,5-dimethylhex-4-enyl]-4,10,13-trimethyl-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

SMILES C12=C(CCC3(C1CCC3C(C)CCC=C(C)C)C)C4(CCC(=O)C(C4CC2)C)C

Canonical_SMILES CC(=CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CCC(=O)[C@@H]2C)C)C

InChI 1/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3

InChI_3D 1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20-,22-,23+,24+,27-,28+/m1/s1

AuxInfo 1/0/N:20,21,25,22,24,23,26,4,27,6,9,13,12,7,8,10,11,5,28,15,1,17,16,14,2,3,19,18,29/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;s2;s3;s6;s7;s8;;s12;s1s12;s3;s9s15;s13;s2s11s16;s10s14s17;s5;s5;s15;s18;s19;;s4;s26;s17s25s27;d3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;/rC:3.4759,1.0071,0;2.6012,1.5123,0;;6.3847,6.2994,0;6.2089,7.2839,0;3.4748,.0023,0;2.5967,2.5196,0;0,1.0056,0;2.6037,-.4989,0;3.4743,3.0237,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;4.3477,1.5084,0;.8679,-.4977,0;1.7371,0,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;5.2684,7.6238,0;6.9735,7.9283,0;1.5096,-1.2646,0;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.655,0;4.8555,5.0105,0;4.0908,4.366,0;-.8653,-.5013,0;6.8549,6.1295,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.9151,1.7591,0;.5468,-.881,0;1.3044,.2505,0;5.5408,3.4103,0;5.0984,7.1536,0;5.4384,8.094,0;4.7982,7.7938,0;6.6512,8.3107,0;7.2957,7.546,0;7.3558,8.2506,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.2978,6.0373,0;5.9423,5.2726,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;

Duplicates ChEBI50593_s0;ChEBI136486;ChEBI181923_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50593_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50593_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50593_s0.sdf

Formula	C₂₈H₄₄O
MW	396.66
InChIKey	DBPZYKHQDWKORQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.15
logP	7.9071
PSA	17.07
MR	126.986
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.90752
PM7_Total_Energy_ev	-4329.92235
PM7_Electronic_Energy_ev	-44314.20715
PM7_Dipole_Debye	4.04275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.883
PM7_LUMO_Energy_ev	0.913
PM7_COSMO_Area_square_ang	425.57
PM7_COSMO_Volue_cubic_ang	556.4
PM7_Electron_Affinity_ev	-0.913
PM7_Ionization_Energy_ev	8.883
PM7_Energy_Gap_ev	9.796
PM7_Global_Hardness_ev	4.898
PM7_Global_Softness_ev	0.2041649652919559
PM7_Chemical_Potential_ev	-3.985
PM7_Electronigativity_ev	3.985
PM7_Back_Donation_Energy_ev	-1.2245
PM7_Electrophilicity_ev	1.6210927929767251
OPENEYE_Name	(4~{R},5~{S},10~{S},13~{R},14~{R},17~{R})-17-[(1~{R})-1,5-dimethylhex-4-enyl]-4,10,13-trimethyl-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES	C12=C(CCC3(C1CCC3C(C)CCC=C(C)C)C)C4(CCC(=O)C(C4CC2)C)C
Canonical_SMILES	CC(=CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CCC(=O)[C@@H]2C)C)C
InChI	1/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3
InChI_3D	1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20-,22-,23+,24+,27-,28+/m1/s1
AuxInfo	1/0/N:20,21,25,22,24,23,26,4,27,6,9,13,12,7,8,10,11,5,28,15,1,17,16,14,2,3,19,18,29/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;s2;s3;s6;s7;s8;;s12;s1s12;s3;s9s15;s13;s2s11s16;s10s14s17;s5;s5;s15;s18;s19;;s4;s26;s17s25s27;d3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;/rC:3.4759,1.0071,0;2.6012,1.5123,0;;6.3847,6.2994,0;6.2089,7.2839,0;3.4748,.0023,0;2.5967,2.5196,0;0,1.0056,0;2.6037,-.4989,0;3.4743,3.0237,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;4.3477,1.5084,0;.8679,-.4977,0;1.7371,0,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;5.2684,7.6238,0;6.9735,7.9283,0;1.5096,-1.2646,0;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.655,0;4.8555,5.0105,0;4.0908,4.366,0;-.8653,-.5013,0;6.8549,6.1295,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.9151,1.7591,0;.5468,-.881,0;1.3044,.2505,0;5.5408,3.4103,0;5.0984,7.1536,0;5.4384,8.094,0;4.7982,7.7938,0;6.6512,8.3107,0;7.2957,7.546,0;7.3558,8.2506,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.2978,6.0373,0;5.9423,5.2726,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;
Duplicates	ChEBI50593_s0;ChEBI136486;ChEBI181923_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50593_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50593_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50593_s0.sdf