CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184661 (99359)

Formula C₂₈H₄₂O₃

MW 426.64

InChIKey CGFULCPZWJDTKE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.22

logP 5.3365

PSA 57.53

MR 128.836

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.08188

PM7_Total_Energy_ev -4892.53721

PM7_Electronic_Energy_ev -49413.01557

PM7_Dipole_Debye 5.51406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.6

PM7_LUMO_Energy_ev -0.893

PM7_COSMO_Area_square_ang 441.67

PM7_COSMO_Volue_cubic_ang 572.6

PM7_Electron_Affinity_ev 0.893

PM7_Ionization_Energy_ev 9.6

PM7_Energy_Gap_ev 8.707

PM7_Global_Hardness_ev 4.3535

PM7_Global_Softness_ev 0.22970024118525326

PM7_Chemical_Potential_ev -5.2465

PM7_Electronigativity_ev 5.2465

PM7_Back_Donation_Energy_ev -1.088375

PM7_Electrophilicity_ev 3.1613371138164696

OPENEYE_Name (6~{R},8~{S},9~{S},10~{R},11~{R},13~{R},14~{S},17~{R})-6,11-dihydroxy-10,13-dimethyl-17-[(~{E},1~{R},4~{R})-1,4,5-trimethylhex-2-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one

SMILES C1=CC(=O)C2(C(=C1)C(CC3C2C(CC4(C3CCC4C(C=CC(C)C(C)C)C)C)O)O)C

Canonical_SMILES C[C@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2C[C@H](C2=CC=CC(=O)[C@]12C)O)C

InChI 1/C28H42O3/c1-16(2)17(3)10-11-18(4)20-12-13-21-19-14-23(29)22-8-7-9-25(31)28(22,6)26(19)24(30)15-27(20,21)5/h7-11,16-21,23-24,26,29-30H,12-15H2,1-6H3

InChI_3D 1S/C28H42O3/c1-16(2)17(3)10-11-18(4)20-12-13-21-19-14-23(29)22-8-7-9-25(31)28(22,6)26(19)24(30)15-27(20,21)5/h7-11,16-21,23-24,26,29-30H,12-15H2,1-6H3/b11-10+/t17-,18+,19-,20+,21-,23+,24+,26+,27+,28+/m0/s1

AuxInfo 1/0/N:24,25,23,22,21,20,1,3,2,7,6,9,8,10,11,28,27,26,14,16,13,4,12,17,5,15,19,18,30,31,29/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;w6;;s8;;;s4s10;s8;s10s13;s14;s9;s11s15;s4s5s15;s11s13s16;s18;s19;;;;;s6s16s22;s7s23;s24s25s27;d5;s12;s17;s1;s2;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;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;s30;s31;/rC:;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;.8679,1.5135,0;4.8555,5.0105,0;4.6796,5.9949,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;3.4743,3.0237,0;2.6037,-.4989,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;5.2187,3.0279,0;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;6.0887,5.8748,0;5.5644,8.0485,0;4.1553,8.1686,0;4.0908,4.366,0;5.4442,6.6394,0;4.7998,7.404,0;.8679,2.5135,0;3.7278,-1.8401,0;1.9981,4.1641,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;5.3257,4.8405,0;4.2094,6.1649,0;6.5915,1.5055,0;6.0908,1.0061,0;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;2.2824,-.882,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;5.5408,3.4103,0;2.1045,2.4317,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.7064,5.5525,0;6.471,6.197,0;6.411,5.4924,0;5.8866,7.6662,0;5.2421,8.4308,0;5.9467,8.3707,0;4.5376,8.4908,0;3.773,7.8464,0;3.833,8.5509,0;3.7085,4.0437,0;5.8265,6.9616,0;4.4174,7.0817,0;3.5565,-2.3099,0;1.5057,4.2509,0;

Duplicates ChEBI184661

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184661.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184661.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184661.sdf

Formula	C₂₈H₄₂O₃
MW	426.64
InChIKey	CGFULCPZWJDTKE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.22
logP	5.3365
PSA	57.53
MR	128.836
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.08188
PM7_Total_Energy_ev	-4892.53721
PM7_Electronic_Energy_ev	-49413.01557
PM7_Dipole_Debye	5.51406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.6
PM7_LUMO_Energy_ev	-0.893
PM7_COSMO_Area_square_ang	441.67
PM7_COSMO_Volue_cubic_ang	572.6
PM7_Electron_Affinity_ev	0.893
PM7_Ionization_Energy_ev	9.6
PM7_Energy_Gap_ev	8.707
PM7_Global_Hardness_ev	4.3535
PM7_Global_Softness_ev	0.22970024118525326
PM7_Chemical_Potential_ev	-5.2465
PM7_Electronigativity_ev	5.2465
PM7_Back_Donation_Energy_ev	-1.088375
PM7_Electrophilicity_ev	3.1613371138164696
OPENEYE_Name	(6~{R},8~{S},9~{S},10~{R},11~{R},13~{R},14~{S},17~{R})-6,11-dihydroxy-10,13-dimethyl-17-[(~{E},1~{R},4~{R})-1,4,5-trimethylhex-2-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one
SMILES	C1=CC(=O)C2(C(=C1)C(CC3C2C(CC4(C3CCC4C(C=CC(C)C(C)C)C)C)O)O)C
Canonical_SMILES	C[C@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2C[C@H](C2=CC=CC(=O)[C@]12C)O)C
InChI	1/C28H42O3/c1-16(2)17(3)10-11-18(4)20-12-13-21-19-14-23(29)22-8-7-9-25(31)28(22,6)26(19)24(30)15-27(20,21)5/h7-11,16-21,23-24,26,29-30H,12-15H2,1-6H3
InChI_3D	1S/C28H42O3/c1-16(2)17(3)10-11-18(4)20-12-13-21-19-14-23(29)22-8-7-9-25(31)28(22,6)26(19)24(30)15-27(20,21)5/h7-11,16-21,23-24,26,29-30H,12-15H2,1-6H3/b11-10+/t17-,18+,19-,20+,21-,23+,24+,26+,27+,28+/m0/s1
AuxInfo	1/0/N:24,25,23,22,21,20,1,3,2,7,6,9,8,10,11,28,27,26,14,16,13,4,12,17,5,15,19,18,30,31,29/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;w6;;s8;;;s4s10;s8;s10s13;s14;s9;s11s15;s4s5s15;s11s13s16;s18;s19;;;;;s6s16s22;s7s23;s24s25s27;d5;s12;s17;s1;s2;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;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;s30;s31;/rC:;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;.8679,1.5135,0;4.8555,5.0105,0;4.6796,5.9949,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;3.4743,3.0237,0;2.6037,-.4989,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;5.2187,3.0279,0;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;6.0887,5.8748,0;5.5644,8.0485,0;4.1553,8.1686,0;4.0908,4.366,0;5.4442,6.6394,0;4.7998,7.404,0;.8679,2.5135,0;3.7278,-1.8401,0;1.9981,4.1641,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;5.3257,4.8405,0;4.2094,6.1649,0;6.5915,1.5055,0;6.0908,1.0061,0;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;2.2824,-.882,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;5.5408,3.4103,0;2.1045,2.4317,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.7064,5.5525,0;6.471,6.197,0;6.411,5.4924,0;5.8866,7.6662,0;5.2421,8.4308,0;5.9467,8.3707,0;4.5376,8.4908,0;3.773,7.8464,0;3.833,8.5509,0;3.7085,4.0437,0;5.8265,6.9616,0;4.4174,7.0817,0;3.5565,-2.3099,0;1.5057,4.2509,0;
Duplicates	ChEBI184661
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184661.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184661.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184661.sdf