CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182761 (97740)

Formula C₂₈H₄₄O

MW 396.66

InChIKey XFPWUGLDJACLNZ-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 5

Unbranched_Chain 2

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 6.76

logP 7.763

PSA 17.07

MR 126.986

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.25454

PM7_Total_Energy_ev -4329.84774

PM7_Electronic_Energy_ev -43560.70386

PM7_Dipole_Debye 3.69688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.238

PM7_LUMO_Energy_ev 0.864

PM7_COSMO_Area_square_ang 439.45

PM7_COSMO_Volue_cubic_ang 558.23

PM7_Electron_Affinity_ev -0.864

PM7_Ionization_Energy_ev 9.238

PM7_Energy_Gap_ev 10.102

PM7_Global_Hardness_ev 5.051

PM7_Global_Softness_ev 0.19798059790140565

PM7_Chemical_Potential_ev -4.187

PM7_Electronigativity_ev 4.187

PM7_Back_Donation_Energy_ev -1.26275

PM7_Electrophilicity_ev 1.735395862205504

OPENEYE_Name (5~{S},9~{R},10~{S},13~{R},14~{R},17~{R})-17-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

SMILES C1=C2C3CCC(C3(CCC2C4(CCC(=O)CC4C1)C)C)C(C)CCC(=C)C(C)C

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

InChI 1/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-21,24-26H,3,7-9,11-17H2,1-2,4-6H3

InChI_3D 1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-21,24-26H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,24-,25+,26+,27+,28-/m1/s1

AuxInfo 1/0/N:22,23,4,24,20,21,25,26,6,1,12,10,7,11,9,13,8,27,5,28,16,3,2,17,14,15,18,19,29/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;s3;s3;s7;;;s10;s11;s2s10;s2s11;s6s8;s12;s9s15s16;s13s14s17;s18;s19;;;;s5;s25;s5s22s23;s17s24s26;d3;s1;s4;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;s26;s26;s27;s28;/rC:3.4748,.0023,0;3.4759,1.0071,0;;6.2089,7.2839,0;6.3847,6.2994,0;2.6037,-.4989,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;7.6651,6.9,0;6.9852,5.0191,0;3.4464,5.1306,0;5.6201,5.655,0;4.8555,5.0105,0;7.3251,5.9595,0;4.0908,4.366,0;-.8653,-.5013,0;3.9075,-.2483,0;6.5912,7.6061,0;5.7386,7.4538,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.9151,1.7591,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;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;7.1949,7.0699,0;8.1353,6.73,0;7.835,7.3702,0;7.4554,4.8491,0;6.515,5.189,0;6.8152,4.5488,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.2978,6.0373,0;5.9423,5.2726,0;4.5332,5.3928,0;5.1777,4.6282,0;7.7954,5.7895,0;3.7085,4.0437,0;

Duplicates ChEBI182761

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182761.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182761.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182761.sdf

Formula	C₂₈H₄₄O
MW	396.66
InChIKey	XFPWUGLDJACLNZ-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	5
Unbranched_Chain	2
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	6.76
logP	7.763
PSA	17.07
MR	126.986
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.25454
PM7_Total_Energy_ev	-4329.84774
PM7_Electronic_Energy_ev	-43560.70386
PM7_Dipole_Debye	3.69688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.238
PM7_LUMO_Energy_ev	0.864
PM7_COSMO_Area_square_ang	439.45
PM7_COSMO_Volue_cubic_ang	558.23
PM7_Electron_Affinity_ev	-0.864
PM7_Ionization_Energy_ev	9.238
PM7_Energy_Gap_ev	10.102
PM7_Global_Hardness_ev	5.051
PM7_Global_Softness_ev	0.19798059790140565
PM7_Chemical_Potential_ev	-4.187
PM7_Electronigativity_ev	4.187
PM7_Back_Donation_Energy_ev	-1.26275
PM7_Electrophilicity_ev	1.735395862205504
OPENEYE_Name	(5~{S},9~{R},10~{S},13~{R},14~{R},17~{R})-17-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES	C1=C2C3CCC(C3(CCC2C4(CCC(=O)CC4C1)C)C)C(C)CCC(=C)C(C)C
Canonical_SMILES	O=C1CC[C@]2([C@H](C1)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C
InChI	1/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-21,24-26H,3,7-9,11-17H2,1-2,4-6H3
InChI_3D	1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-21,24-26H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,24-,25+,26+,27+,28-/m1/s1
AuxInfo	1/0/N:22,23,4,24,20,21,25,26,6,1,12,10,7,11,9,13,8,27,5,28,16,3,2,17,14,15,18,19,29/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;s3;s3;s7;;;s10;s11;s2s10;s2s11;s6s8;s12;s9s15s16;s13s14s17;s18;s19;;;;s5;s25;s5s22s23;s17s24s26;d3;s1;s4;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;s26;s26;s27;s28;/rC:3.4748,.0023,0;3.4759,1.0071,0;;6.2089,7.2839,0;6.3847,6.2994,0;2.6037,-.4989,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;7.6651,6.9,0;6.9852,5.0191,0;3.4464,5.1306,0;5.6201,5.655,0;4.8555,5.0105,0;7.3251,5.9595,0;4.0908,4.366,0;-.8653,-.5013,0;3.9075,-.2483,0;6.5912,7.6061,0;5.7386,7.4538,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.9151,1.7591,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;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;7.1949,7.0699,0;8.1353,6.73,0;7.835,7.3702,0;7.4554,4.8491,0;6.515,5.189,0;6.8152,4.5488,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.2978,6.0373,0;5.9423,5.2726,0;4.5332,5.3928,0;5.1777,4.6282,0;7.7954,5.7895,0;3.7085,4.0437,0;
Duplicates	ChEBI182761
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182761.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182761.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182761.sdf