CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16141 (12864)

Formula C₃₁H₅₀O₃

MW 470.73

InChIKey FVICENFBEMJOCE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 11

Unbranched_Chain 10

Chiral_Centers 8

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 8.27

logP 8.0628

PSA 43.37

MR 143.426

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.44205

PM7_Total_Energy_ev -5371.13252

PM7_Electronic_Energy_ev -57313.84296

PM7_Dipole_Debye 6.36954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.724

PM7_LUMO_Energy_ev 0.061

PM7_COSMO_Area_square_ang 508.05

PM7_COSMO_Volue_cubic_ang 648.64

PM7_Electron_Affinity_ev -0.061

PM7_Ionization_Energy_ev 9.724

PM7_Energy_Gap_ev 9.785

PM7_Global_Hardness_ev 4.8925

PM7_Global_Softness_ev 0.20439448134900357

PM7_Chemical_Potential_ev -4.8315

PM7_Electronigativity_ev 4.8315

PM7_Back_Donation_Energy_ev -1.223125

PM7_Electrophilicity_ev 2.3856302759325496

OPENEYE_Name [(7~{R},8~{R},9~{S},10~{R},11~{S},13~{S},14~{S},17~{S})-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] undecanoate

SMILES C1=C2CC(C3C4CCC(C4(CC(C3C2CCC1=O)C)C)OC(=O)CCCCCCCCCC)C

Canonical_SMILES CCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)C[C@H](C)[C@H]1[C@H]2[C@H](C)CC2=CC(=O)CC[C@H]12

InChI 1/C31H50O3/c1-5-6-7-8-9-10-11-12-13-28(33)34-27-17-16-26-30-21(2)18-23-19-24(32)14-15-25(23)29(30)22(3)20-31(26,27)4/h19,21-22,25-27,29-30H,5-18,20H2,1-4H3

InChI_3D 1S/C31H50O3/c1-5-6-7-8-9-10-11-12-13-28(33)34-27-17-16-26-30-21(2)18-23-19-24(32)14-15-25(23)29(30)22(3)20-31(26,27)4/h19,21-22,25-27,29-30H,5-18,20H2,1-4H3/t21-,22+,25+,26+,27+,29-,30+,31+/m1/s1

AuxInfo 1/0/N:22,19,20,21,24,26,28,30,31,29,27,25,23,6,7,8,9,5,1,10,15,16,2,3,11,12,17,4,13,14,18,32,33,34/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s6;;s8;;s2s7;s8;s11;s12s13;s5s14;s10s13;s9;s10s12s17;s15;s16;s18;;s4;s22;s23;s24;s25;s26;s27;s28;s29s30;d3;d4;s4s17;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/rC:.8679,-.4977,0;1.7371,0,0;;4.9141,4.733,0;2.6037,-.4989,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7358,1.0056,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;3.4748,.0023,0;2.5967,2.5196,0;5.2187,3.0279,0;4.349,2.5184,0;4.4598,.1747,0;2.2547,3.4593,0;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;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;1.3022,.7566,0;3.9151,1.7591,0;2.6027,1.0123,0;3.4764,1.5071,0;3.6452,-.4678,0;2.1045,2.4317,0;5.5408,3.4103,0;4.3736,.6673,0;4.546,-.3178,0;4.9523,.261,0;2.7245,3.6303,0;1.7848,3.2883,0;2.0836,3.9291,0;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;-.5039,11.9367,0;-1.2685,11.2923,0;3.2429,5.94,0;4.0075,6.5844,0;.1406,11.1721,0;-.6241,10.5276,0;2.5984,6.7046,0;3.363,7.3491,0;.785,10.4075,0;.0204,9.763,0;1.9539,7.4692,0;2.7185,8.1137,0;1.4295,9.6429,0;.6649,8.9984,0;1.3094,8.2338,0;2.074,8.8783,0;

Duplicates DB16141

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16141.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16141.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16141.sdf

Formula	C₃₁H₅₀O₃
MW	470.73
InChIKey	FVICENFBEMJOCE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	11
Unbranched_Chain	10
Chiral_Centers	8
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	8.27
logP	8.0628
PSA	43.37
MR	143.426
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.44205
PM7_Total_Energy_ev	-5371.13252
PM7_Electronic_Energy_ev	-57313.84296
PM7_Dipole_Debye	6.36954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.724
PM7_LUMO_Energy_ev	0.061
PM7_COSMO_Area_square_ang	508.05
PM7_COSMO_Volue_cubic_ang	648.64
PM7_Electron_Affinity_ev	-0.061
PM7_Ionization_Energy_ev	9.724
PM7_Energy_Gap_ev	9.785
PM7_Global_Hardness_ev	4.8925
PM7_Global_Softness_ev	0.20439448134900357
PM7_Chemical_Potential_ev	-4.8315
PM7_Electronigativity_ev	4.8315
PM7_Back_Donation_Energy_ev	-1.223125
PM7_Electrophilicity_ev	2.3856302759325496
OPENEYE_Name	[(7~{R},8~{R},9~{S},10~{R},11~{S},13~{S},14~{S},17~{S})-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] undecanoate
SMILES	C1=C2CC(C3C4CCC(C4(CC(C3C2CCC1=O)C)C)OC(=O)CCCCCCCCCC)C
Canonical_SMILES	CCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)C[C@H](C)[C@H]1[C@H]2[C@H](C)CC2=CC(=O)CC[C@H]12
InChI	1/C31H50O3/c1-5-6-7-8-9-10-11-12-13-28(33)34-27-17-16-26-30-21(2)18-23-19-24(32)14-15-25(23)29(30)22(3)20-31(26,27)4/h19,21-22,25-27,29-30H,5-18,20H2,1-4H3
InChI_3D	1S/C31H50O3/c1-5-6-7-8-9-10-11-12-13-28(33)34-27-17-16-26-30-21(2)18-23-19-24(32)14-15-25(23)29(30)22(3)20-31(26,27)4/h19,21-22,25-27,29-30H,5-18,20H2,1-4H3/t21-,22+,25+,26+,27+,29-,30+,31+/m1/s1
AuxInfo	1/0/N:22,19,20,21,24,26,28,30,31,29,27,25,23,6,7,8,9,5,1,10,15,16,2,3,11,12,17,4,13,14,18,32,33,34/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s6;;s8;;s2s7;s8;s11;s12s13;s5s14;s10s13;s9;s10s12s17;s15;s16;s18;;s4;s22;s23;s24;s25;s26;s27;s28;s29s30;d3;d4;s4s17;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/rC:.8679,-.4977,0;1.7371,0,0;;4.9141,4.733,0;2.6037,-.4989,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7358,1.0056,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;3.4748,.0023,0;2.5967,2.5196,0;5.2187,3.0279,0;4.349,2.5184,0;4.4598,.1747,0;2.2547,3.4593,0;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;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;1.3022,.7566,0;3.9151,1.7591,0;2.6027,1.0123,0;3.4764,1.5071,0;3.6452,-.4678,0;2.1045,2.4317,0;5.5408,3.4103,0;4.3736,.6673,0;4.546,-.3178,0;4.9523,.261,0;2.7245,3.6303,0;1.7848,3.2883,0;2.0836,3.9291,0;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;-.5039,11.9367,0;-1.2685,11.2923,0;3.2429,5.94,0;4.0075,6.5844,0;.1406,11.1721,0;-.6241,10.5276,0;2.5984,6.7046,0;3.363,7.3491,0;.785,10.4075,0;.0204,9.763,0;1.9539,7.4692,0;2.7185,8.1137,0;1.4295,9.6429,0;.6649,8.9984,0;1.3094,8.2338,0;2.074,8.8783,0;
Duplicates	DB16141
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16141.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16141.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16141.sdf