CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13946 (11717)

Formula C₃₀H₄₈O₃

MW 456.71

InChIKey UDSFVOAUHKGBEK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 11

Unbranched_Chain 10

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 8.25

logP 7.9609

PSA 43.37

MR 138.359

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.13622

PM7_Total_Energy_ev -5221.36146

PM7_Electronic_Energy_ev -53913.14786

PM7_Dipole_Debye 6.43637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.739

PM7_LUMO_Energy_ev 0.02

PM7_COSMO_Area_square_ang 502.63

PM7_COSMO_Volue_cubic_ang 625.55

PM7_Electron_Affinity_ev -0.02

PM7_Ionization_Energy_ev 9.739

PM7_Energy_Gap_ev 9.759

PM7_Global_Hardness_ev 4.8795

PM7_Global_Softness_ev 0.2049390306383851

PM7_Chemical_Potential_ev -4.8595

PM7_Electronigativity_ev 4.8595

PM7_Back_Donation_Energy_ev -1.219875

PM7_Electrophilicity_ev 2.419790987806128

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] undecanoate

SMILES C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4OC(=O)CCCCCCCCCC)C

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

InChI 1/C30H48O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h21,24-27H,4-20H2,1-3H3

InChI_3D 1S/C30H48O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h21,24-27H,4-20H2,1-3H3/t24-,25-,26-,27-,29-,30-/m0/s1

AuxInfo 1/0/N:21,19,20,23,25,27,29,30,28,26,24,22,5,7,9,11,6,10,8,12,1,2,3,13,15,14,16,4,17,18,31,32,33/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;;s9;s10;s7;s10s13;s9s13;s11;s2s8s14;s12s15s16;s17;s18;;s4;s21;s22;s23;s24;s25;s26;s27;s28s29;d3;d4;s4s16;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:.8679,-.4977,0;1.7371,0,0;;4.9141,4.733,0;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;-1.5307,12.3791,0;4.2697,5.4976,0;-.8862,11.6145,0;3.6252,6.2622,0;-.2418,10.8499,0;2.9807,7.0268,0;.4027,10.0853,0;2.3362,7.7914,0;1.0472,9.3207,0;1.6917,8.556,0;-.8653,-.5013,0;5.8986,4.9088,0;4.5742,3.7925,0;.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;-1.1484,12.7014,0;-1.913,12.0569,0;-1.853,12.7614,0;3.8873,5.1753,0;4.652,5.8198,0;-1.2685,11.2923,0;-.5039,11.9367,0;4.0075,6.5844,0;3.2429,5.94,0;-.6241,10.5276,0;.1406,11.1721,0;3.363,7.3491,0;2.5984,6.7046,0;.0204,9.763,0;.785,10.4075,0;2.7185,8.1137,0;1.9539,7.4692,0;.6649,8.9984,0;1.4295,9.6429,0;2.074,8.8783,0;1.3094,8.2338,0;

Duplicates DB13946

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13946.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13946.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13946.sdf

Formula	C₃₀H₄₈O₃
MW	456.71
InChIKey	UDSFVOAUHKGBEK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	11
Unbranched_Chain	10
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	8.25
logP	7.9609
PSA	43.37
MR	138.359
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.13622
PM7_Total_Energy_ev	-5221.36146
PM7_Electronic_Energy_ev	-53913.14786
PM7_Dipole_Debye	6.43637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.739
PM7_LUMO_Energy_ev	0.02
PM7_COSMO_Area_square_ang	502.63
PM7_COSMO_Volue_cubic_ang	625.55
PM7_Electron_Affinity_ev	-0.02
PM7_Ionization_Energy_ev	9.739
PM7_Energy_Gap_ev	9.759
PM7_Global_Hardness_ev	4.8795
PM7_Global_Softness_ev	0.2049390306383851
PM7_Chemical_Potential_ev	-4.8595
PM7_Electronigativity_ev	4.8595
PM7_Back_Donation_Energy_ev	-1.219875
PM7_Electrophilicity_ev	2.419790987806128
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] undecanoate
SMILES	C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4OC(=O)CCCCCCCCCC)C
Canonical_SMILES	CCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
InChI	1/C30H48O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h21,24-27H,4-20H2,1-3H3
InChI_3D	1S/C30H48O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h21,24-27H,4-20H2,1-3H3/t24-,25-,26-,27-,29-,30-/m0/s1
AuxInfo	1/0/N:21,19,20,23,25,27,29,30,28,26,24,22,5,7,9,11,6,10,8,12,1,2,3,13,15,14,16,4,17,18,31,32,33/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;;s9;s10;s7;s10s13;s9s13;s11;s2s8s14;s12s15s16;s17;s18;;s4;s21;s22;s23;s24;s25;s26;s27;s28s29;d3;d4;s4s16;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:.8679,-.4977,0;1.7371,0,0;;4.9141,4.733,0;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;-1.5307,12.3791,0;4.2697,5.4976,0;-.8862,11.6145,0;3.6252,6.2622,0;-.2418,10.8499,0;2.9807,7.0268,0;.4027,10.0853,0;2.3362,7.7914,0;1.0472,9.3207,0;1.6917,8.556,0;-.8653,-.5013,0;5.8986,4.9088,0;4.5742,3.7925,0;.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;-1.1484,12.7014,0;-1.913,12.0569,0;-1.853,12.7614,0;3.8873,5.1753,0;4.652,5.8198,0;-1.2685,11.2923,0;-.5039,11.9367,0;4.0075,6.5844,0;3.2429,5.94,0;-.6241,10.5276,0;.1406,11.1721,0;3.363,7.3491,0;2.5984,6.7046,0;.0204,9.763,0;.785,10.4075,0;2.7185,8.1137,0;1.9539,7.4692,0;.6649,8.9984,0;1.4295,9.6429,0;2.074,8.8783,0;1.3094,8.2338,0;
Duplicates	DB13946
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13946.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13946.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13946.sdf