CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16003 (12719)

Formula C₂₈H₃₆O₃

MW 420.59

InChIKey HHSXYDOROIURIP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.68

logP 6.0629

PSA 43.37

MR 124.39

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.51045

PM7_Total_Energy_ev -4812.31205

PM7_Electronic_Energy_ev -47498.4459

PM7_Dipole_Debye 5.65037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.696

PM7_LUMO_Energy_ev 0.001

PM7_COSMO_Area_square_ang 418.81

PM7_COSMO_Volue_cubic_ang 553.82

PM7_Electron_Affinity_ev -0.001

PM7_Ionization_Energy_ev 9.696

PM7_Energy_Gap_ev 9.697

PM7_Global_Hardness_ev 4.8485

PM7_Global_Softness_ev 0.20624935547076415

PM7_Chemical_Potential_ev -4.8475

PM7_Electronigativity_ev 4.8475

PM7_Back_Donation_Energy_ev -1.212125

PM7_Electrophilicity_ev 2.4232501031246776

OPENEYE_Name [(8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate

SMILES c1ccc(cc1)CCC(=O)OC2CCC3C2(CCC4C3CCC5=CC(=O)CCC54C)C

Canonical_SMILES O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)CCc1ccccc1

InChI 1/C28H36O3/c1-27-16-14-21(29)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)31-26(30)13-8-19-6-4-3-5-7-19/h3-7,18,22-25H,8-17H2,1-2H3

InChI_3D 1S/C28H36O3/c1-27-16-14-21(29)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)31-26(30)13-8-19-6-4-3-5-7-19/h3-7,18,22-25H,8-17H2,1-2H3/t22-,23-,24-,25-,27-,28-/m0/s1

AuxInfo 1/0/N:25,26,1,2,3,4,5,27,11,13,15,17,28,12,16,14,18,7,6,8,9,19,21,20,22,10,23,24,29,30,31/E:(4,5)(6,7)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s8;s9;s11;s12;;;s15;s16;s13;s16s19;s15s19;s17;s8s14s20;s18s21s22;s23;s24;s6;s10s27;d9;d10;s10s22;s1;s2;s3;s4;s5;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;/rC:1.2016,9.1375,0;.859,8.198,0;2.1856,9.3162,0;1.5068,7.4294,0;2.8334,8.5476,0;2.4973,7.6003,0;.8679,-.4977,0;1.7371,0,0;;4.4308,5.3064,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.1418,6.8357,0;3.7863,6.071,0;-.8653,-.5013,0;5.4152,5.4823,0;4.0908,4.366,0;.8794,9.5198,0;.3666,8.1108,0;2.3549,9.7866,0;1.3355,6.9597,0;3.3254,8.6369,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.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;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.7595,6.5134,0;3.5241,7.1579,0;4.1686,6.3933,0;3.404,5.7488,0;

Duplicates DB16003

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16003.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16003.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16003.sdf

Formula	C₂₈H₃₆O₃
MW	420.59
InChIKey	HHSXYDOROIURIP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.68
logP	6.0629
PSA	43.37
MR	124.39
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.51045
PM7_Total_Energy_ev	-4812.31205
PM7_Electronic_Energy_ev	-47498.4459
PM7_Dipole_Debye	5.65037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.696
PM7_LUMO_Energy_ev	0.001
PM7_COSMO_Area_square_ang	418.81
PM7_COSMO_Volue_cubic_ang	553.82
PM7_Electron_Affinity_ev	-0.001
PM7_Ionization_Energy_ev	9.696
PM7_Energy_Gap_ev	9.697
PM7_Global_Hardness_ev	4.8485
PM7_Global_Softness_ev	0.20624935547076415
PM7_Chemical_Potential_ev	-4.8475
PM7_Electronigativity_ev	4.8475
PM7_Back_Donation_Energy_ev	-1.212125
PM7_Electrophilicity_ev	2.4232501031246776
OPENEYE_Name	[(8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate
SMILES	c1ccc(cc1)CCC(=O)OC2CCC3C2(CCC4C3CCC5=CC(=O)CCC54C)C
Canonical_SMILES	O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)CCc1ccccc1
InChI	1/C28H36O3/c1-27-16-14-21(29)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)31-26(30)13-8-19-6-4-3-5-7-19/h3-7,18,22-25H,8-17H2,1-2H3
InChI_3D	1S/C28H36O3/c1-27-16-14-21(29)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)31-26(30)13-8-19-6-4-3-5-7-19/h3-7,18,22-25H,8-17H2,1-2H3/t22-,23-,24-,25-,27-,28-/m0/s1
AuxInfo	1/0/N:25,26,1,2,3,4,5,27,11,13,15,17,28,12,16,14,18,7,6,8,9,19,21,20,22,10,23,24,29,30,31/E:(4,5)(6,7)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s8;s9;s11;s12;;;s15;s16;s13;s16s19;s15s19;s17;s8s14s20;s18s21s22;s23;s24;s6;s10s27;d9;d10;s10s22;s1;s2;s3;s4;s5;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;/rC:1.2016,9.1375,0;.859,8.198,0;2.1856,9.3162,0;1.5068,7.4294,0;2.8334,8.5476,0;2.4973,7.6003,0;.8679,-.4977,0;1.7371,0,0;;4.4308,5.3064,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.1418,6.8357,0;3.7863,6.071,0;-.8653,-.5013,0;5.4152,5.4823,0;4.0908,4.366,0;.8794,9.5198,0;.3666,8.1108,0;2.3549,9.7866,0;1.3355,6.9597,0;3.3254,8.6369,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.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;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.7595,6.5134,0;3.5241,7.1579,0;4.1686,6.3933,0;3.404,5.7488,0;
Duplicates	DB16003
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16003.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16003.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16003.sdf