CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6453 (2843)

Formula C₂₈H₄₄O

MW 396.66

InChIKey VILFZDAFELACSG-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 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.19

logP 7.4749

PSA 20.23

MR 127.474

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.35827

PM7_Total_Energy_ev -4329.63132

PM7_Electronic_Energy_ev -43276.42021

PM7_Dipole_Debye 2.30648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev 1.218

PM7_COSMO_Area_square_ang 440.85

PM7_COSMO_Volue_cubic_ang 561.07

PM7_Electron_Affinity_ev -1.218

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 9.936

PM7_Global_Hardness_ev 4.968

PM7_Global_Softness_ev 0.20128824476650564

PM7_Chemical_Potential_ev -3.75

PM7_Electronigativity_ev 3.75

PM7_Back_Donation_Energy_ev -1.242

PM7_Electrophilicity_ev 1.4153079710144927

OPENEYE_Name (3~{S},10~{S},13~{R},14~{R},17~{R})-10,13-dimethyl-17-[(~{E},1~{R},4~{R})-1,4,5-trimethylhex-2-enyl]-2,3,4,7,11,12,14,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-ol

SMILES C1=C2CC(CCC2(C3=C(C1)C4CCC(C4(CC3)C)C(C=CC(C)C(C)C)C)C)O

Canonical_SMILES O[C@H]1CC[C@]2(C(=CCC3=C2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C1)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/h7-9,18-20,22,24-25,29H,10-17H2,1-6H3

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/h7-9,18-20,22,24-25,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,27-,28+/m0/s1

AuxInfo 1/0/N:24,25,23,22,20,21,6,5,1,7,12,11,13,9,14,10,8,28,27,26,2,17,3,16,15,4,18,19,29/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;w5;s1s3;s2;s4;s9;;s11;;s13;s3s11;s12;s8s13;s2s4s14;s10s15s16;s18;s19;;;;;s5s16s22;s6s23;s24s25s27;s17;s1;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;s29;/rC:2.6037,-.4989,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;5.3388,4.437,0;5.163,5.4214,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;3.9297,4.5571,0;6.5721,5.3013,0;6.0477,7.475,0;4.6386,7.5951,0;4.5742,3.7925,0;5.9276,6.0659,0;5.2831,6.8305,0;-.5953,-1.6456,0;2.6036,-.9989,0;5.8091,4.267,0;4.6928,5.5914,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.9151,1.7591,0;5.5408,3.4103,0;-.4925,.0863,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;6.1898,4.9791,0;6.9544,5.6235,0;6.8943,4.919,0;6.37,7.0927,0;5.7255,7.8573,0;6.43,7.7973,0;5.0209,7.9174,0;4.2563,7.2729,0;4.3164,7.9774,0;4.1919,3.4703,0;6.3099,6.3882,0;4.9008,6.5083,0;-1.0876,-1.7334,0;

Duplicates ChEBI6453

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6453.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6453.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6453.sdf

Formula	C₂₈H₄₄O
MW	396.66
InChIKey	VILFZDAFELACSG-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	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.19
logP	7.4749
PSA	20.23
MR	127.474
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.35827
PM7_Total_Energy_ev	-4329.63132
PM7_Electronic_Energy_ev	-43276.42021
PM7_Dipole_Debye	2.30648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	1.218
PM7_COSMO_Area_square_ang	440.85
PM7_COSMO_Volue_cubic_ang	561.07
PM7_Electron_Affinity_ev	-1.218
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	9.936
PM7_Global_Hardness_ev	4.968
PM7_Global_Softness_ev	0.20128824476650564
PM7_Chemical_Potential_ev	-3.75
PM7_Electronigativity_ev	3.75
PM7_Back_Donation_Energy_ev	-1.242
PM7_Electrophilicity_ev	1.4153079710144927
OPENEYE_Name	(3~{S},10~{S},13~{R},14~{R},17~{R})-10,13-dimethyl-17-[(~{E},1~{R},4~{R})-1,4,5-trimethylhex-2-enyl]-2,3,4,7,11,12,14,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	C1=C2CC(CCC2(C3=C(C1)C4CCC(C4(CC3)C)C(C=CC(C)C(C)C)C)C)O
Canonical_SMILES	O[C@H]1CC[C@]2(C(=CCC3=C2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C1)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/h7-9,18-20,22,24-25,29H,10-17H2,1-6H3
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/h7-9,18-20,22,24-25,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,27-,28+/m0/s1
AuxInfo	1/0/N:24,25,23,22,20,21,6,5,1,7,12,11,13,9,14,10,8,28,27,26,2,17,3,16,15,4,18,19,29/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;w5;s1s3;s2;s4;s9;;s11;;s13;s3s11;s12;s8s13;s2s4s14;s10s15s16;s18;s19;;;;;s5s16s22;s6s23;s24s25s27;s17;s1;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;s29;/rC:2.6037,-.4989,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;5.3388,4.437,0;5.163,5.4214,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;3.9297,4.5571,0;6.5721,5.3013,0;6.0477,7.475,0;4.6386,7.5951,0;4.5742,3.7925,0;5.9276,6.0659,0;5.2831,6.8305,0;-.5953,-1.6456,0;2.6036,-.9989,0;5.8091,4.267,0;4.6928,5.5914,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.9151,1.7591,0;5.5408,3.4103,0;-.4925,.0863,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;6.1898,4.9791,0;6.9544,5.6235,0;6.8943,4.919,0;6.37,7.0927,0;5.7255,7.8573,0;6.43,7.7973,0;5.0209,7.9174,0;4.2563,7.2729,0;4.3164,7.9774,0;4.1919,3.4703,0;6.3099,6.3882,0;4.9008,6.5083,0;-1.0876,-1.7334,0;
Duplicates	ChEBI6453
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6453.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6453.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6453.sdf