CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186136_s0 (100693)

Formula C₂₅H₃₀O₃

MW 378.51

InChIKey GDUPBUZZJUIEDX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 4.4534

PSA 49.69

MR 111.145

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.49351

PM7_Total_Energy_ev -4361.88106

PM7_Electronic_Energy_ev -38402.43732

PM7_Dipole_Debye 1.62252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.642

PM7_LUMO_Energy_ev -0.032

PM7_COSMO_Area_square_ang 395.67

PM7_COSMO_Volue_cubic_ang 473.06

PM7_Electron_Affinity_ev 0.032

PM7_Ionization_Energy_ev 8.642

PM7_Energy_Gap_ev 8.61

PM7_Global_Hardness_ev 4.305

PM7_Global_Softness_ev 0.23228803716608595

PM7_Chemical_Potential_ev -4.337

PM7_Electronigativity_ev 4.337

PM7_Back_Donation_Energy_ev -1.07625

PM7_Electrophilicity_ev 2.184618931475029

OPENEYE_Name (8~{S},9~{S},13~{S},14~{R},16~{R},17~{R})-3-benzyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

SMILES c1ccc(cc1)COc2ccc3c(c2)CCC4C3CCC5(C4CC(C5O)O)C

Canonical_SMILES O[C@@H]1C[C@H]2[C@]([C@H]1O)(C)CC[C@H]1[C@@H]2CCc2c1ccc(c2)OCc1ccccc1

InChI 1/C25H30O3/c1-25-12-11-20-19-10-8-18(28-15-16-5-3-2-4-6-16)13-17(19)7-9-21(20)22(25)14-23(26)24(25)27/h2-6,8,10,13,20-24,26-27H,7,9,11-12,14-15H2,1H3

InChI_3D 1S/C25H30O3/c1-25-12-11-20-19-10-8-18(28-15-16-5-3-2-4-6-16)13-17(19)7-9-21(20)22(25)14-23(26)24(25)27/h2-6,8,10,13,20-24,26-27H,7,9,11-12,14-15H2,1H3/t20-,21+,22-,23-,24+,25+/m1/s1

AuxInfo 1/0/N:24,1,2,3,5,6,13,7,14,4,15,16,8,17,25,11,10,12,9,18,19,20,21,22,23,26,27,28/E:(3,4)(5,6)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s10;s13;;s15;;s9s15;s14s18;s17s19;s17;s21;s16s20s22;s23;s11;s21;s22;s12s25;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s26;s27;/rC:-.8594,-4.5117,0;-1.7276,-4.0154,0;.0073,-4.0129,0;.8679,1.5135,0;-1.7291,-3.0102,0;.0059,-3.0077,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;-.8624,-2.5013,0;;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-.8638,-1.5013,0;6.6986,4.158,0;4.0908,4.366,0;-.8653,-.5013,0;-.8587,-5.0117,0;-2.1599,-4.2667,0;.4404,-4.2629,0;.8679,2.0135,0;-2.1632,-2.7621,0;.4393,-2.7583,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;6.0908,1.0061,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;6.585,2.428,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-1.3638,-1.502,0;-.3638,-1.5005,0;7.1914,4.2426,0;4.2608,4.8362,0;

Duplicates ChEBI186136_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186136_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186136_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186136_s0.sdf

Formula	C₂₅H₃₀O₃
MW	378.51
InChIKey	GDUPBUZZJUIEDX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	4.4534
PSA	49.69
MR	111.145
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.49351
PM7_Total_Energy_ev	-4361.88106
PM7_Electronic_Energy_ev	-38402.43732
PM7_Dipole_Debye	1.62252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.642
PM7_LUMO_Energy_ev	-0.032
PM7_COSMO_Area_square_ang	395.67
PM7_COSMO_Volue_cubic_ang	473.06
PM7_Electron_Affinity_ev	0.032
PM7_Ionization_Energy_ev	8.642
PM7_Energy_Gap_ev	8.61
PM7_Global_Hardness_ev	4.305
PM7_Global_Softness_ev	0.23228803716608595
PM7_Chemical_Potential_ev	-4.337
PM7_Electronigativity_ev	4.337
PM7_Back_Donation_Energy_ev	-1.07625
PM7_Electrophilicity_ev	2.184618931475029
OPENEYE_Name	(8~{S},9~{S},13~{S},14~{R},16~{R},17~{R})-3-benzyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
SMILES	c1ccc(cc1)COc2ccc3c(c2)CCC4C3CCC5(C4CC(C5O)O)C
Canonical_SMILES	O[C@@H]1C[C@H]2[C@]([C@H]1O)(C)CC[C@H]1[C@@H]2CCc2c1ccc(c2)OCc1ccccc1
InChI	1/C25H30O3/c1-25-12-11-20-19-10-8-18(28-15-16-5-3-2-4-6-16)13-17(19)7-9-21(20)22(25)14-23(26)24(25)27/h2-6,8,10,13,20-24,26-27H,7,9,11-12,14-15H2,1H3
InChI_3D	1S/C25H30O3/c1-25-12-11-20-19-10-8-18(28-15-16-5-3-2-4-6-16)13-17(19)7-9-21(20)22(25)14-23(26)24(25)27/h2-6,8,10,13,20-24,26-27H,7,9,11-12,14-15H2,1H3/t20-,21+,22-,23-,24+,25+/m1/s1
AuxInfo	1/0/N:24,1,2,3,5,6,13,7,14,4,15,16,8,17,25,11,10,12,9,18,19,20,21,22,23,26,27,28/E:(3,4)(5,6)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s10;s13;;s15;;s9s15;s14s18;s17s19;s17;s21;s16s20s22;s23;s11;s21;s22;s12s25;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s26;s27;/rC:-.8594,-4.5117,0;-1.7276,-4.0154,0;.0073,-4.0129,0;.8679,1.5135,0;-1.7291,-3.0102,0;.0059,-3.0077,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;-.8624,-2.5013,0;;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-.8638,-1.5013,0;6.6986,4.158,0;4.0908,4.366,0;-.8653,-.5013,0;-.8587,-5.0117,0;-2.1599,-4.2667,0;.4404,-4.2629,0;.8679,2.0135,0;-2.1632,-2.7621,0;.4393,-2.7583,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;6.0908,1.0061,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;6.585,2.428,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-1.3638,-1.502,0;-.3638,-1.5005,0;7.1914,4.2426,0;4.2608,4.8362,0;
Duplicates	ChEBI186136_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186136_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186136_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186136_s0.sdf