CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16625 (13053)

Formula C₂₆H₄₀O₃

MW 400.6

InChIKey HHENOUDBWKNPAB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 6

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 5.56

logP 6.4005

PSA 43.37

MR 119.131

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.02688

PM7_Total_Energy_ev -4621.54013

PM7_Electronic_Energy_ev -42554.30018

PM7_Dipole_Debye 4.29365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.464

PM7_LUMO_Energy_ev 0.876

PM7_COSMO_Area_square_ang 445.91

PM7_COSMO_Volue_cubic_ang 532.49

PM7_Electron_Affinity_ev -0.876

PM7_Ionization_Energy_ev 9.464

PM7_Energy_Gap_ev 10.34

PM7_Global_Hardness_ev 5.17

PM7_Global_Softness_ev 0.19342359767891681

PM7_Chemical_Potential_ev -4.294

PM7_Electronigativity_ev 4.294

PM7_Back_Donation_Energy_ev -1.2925

PM7_Electrophilicity_ev 1.7832143133462282

OPENEYE_Name [(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] heptanoate

SMILES C1=C2CC(CCC2(C3CCC4(C(=O)CCC4C3C1)C)C)OC(=O)CCCCCC

Canonical_SMILES CCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C

InChI 1/C26H40O3/c1-4-5-6-7-8-24(28)29-19-13-15-25(2)18(17-19)9-10-20-21-11-12-23(27)26(21,3)16-14-22(20)25/h9,19-22H,4-8,10-17H2,1-3H3

InChI_3D 1S/C26H40O3/c1-4-5-6-7-8-24(28)29-19-13-15-25(2)18(17-19)9-10-20-21-11-12-23(27)26(21,3)16-14-22(20)25/h9,19-22H,4-8,10-17H2,1-3H3/t19-,20-,21-,22-,25-,26-/m0/s1

AuxInfo 1/0/N:21,19,20,23,25,26,24,22,1,5,8,7,10,9,11,12,6,2,16,13,14,15,3,4,17,18,27,28,29/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;s3;s7;;;s10;s9;s5;s8s13;s9s13;s6s10;s2s11s15;s3s12s14;s17;s18;;s4;s21;s22;s23;s24s25;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;/rC:2.6037,-.4989,0;1.7371,0,0;5.2187,3.0279,0;-1.5798,-1.8212,0;3.4748,.0023,0;.8679,-.4977,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;-3.6209,-7.4633,0;-1.92,-2.7616,0;-3.2807,-6.523,0;-2.2602,-3.7019,0;-2.9405,-5.5826,0;-2.6003,-4.6423,0;5.2185,4.0279,0;-2.2241,-1.0564,0;-.5953,-1.6456,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;-.4925,.0863,0;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;-3.1507,-7.6334,0;-4.0911,-7.2933,0;-3.791,-7.9335,0;-1.4498,-2.9316,0;-2.3902,-2.5915,0;-2.8105,-6.6931,0;-3.7509,-6.3529,0;-1.79,-3.872,0;-2.7303,-3.5318,0;-2.4704,-5.7527,0;-3.4107,-5.4125,0;-2.1302,-4.8124,0;-3.0705,-4.4722,0;

Duplicates DB16625

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16625.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16625.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16625.sdf

Formula	C₂₆H₄₀O₃
MW	400.6
InChIKey	HHENOUDBWKNPAB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	6
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	5.56
logP	6.4005
PSA	43.37
MR	119.131
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.02688
PM7_Total_Energy_ev	-4621.54013
PM7_Electronic_Energy_ev	-42554.30018
PM7_Dipole_Debye	4.29365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.464
PM7_LUMO_Energy_ev	0.876
PM7_COSMO_Area_square_ang	445.91
PM7_COSMO_Volue_cubic_ang	532.49
PM7_Electron_Affinity_ev	-0.876
PM7_Ionization_Energy_ev	9.464
PM7_Energy_Gap_ev	10.34
PM7_Global_Hardness_ev	5.17
PM7_Global_Softness_ev	0.19342359767891681
PM7_Chemical_Potential_ev	-4.294
PM7_Electronigativity_ev	4.294
PM7_Back_Donation_Energy_ev	-1.2925
PM7_Electrophilicity_ev	1.7832143133462282
OPENEYE_Name	[(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] heptanoate
SMILES	C1=C2CC(CCC2(C3CCC4(C(=O)CCC4C3C1)C)C)OC(=O)CCCCCC
Canonical_SMILES	CCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C
InChI	1/C26H40O3/c1-4-5-6-7-8-24(28)29-19-13-15-25(2)18(17-19)9-10-20-21-11-12-23(27)26(21,3)16-14-22(20)25/h9,19-22H,4-8,10-17H2,1-3H3
InChI_3D	1S/C26H40O3/c1-4-5-6-7-8-24(28)29-19-13-15-25(2)18(17-19)9-10-20-21-11-12-23(27)26(21,3)16-14-22(20)25/h9,19-22H,4-8,10-17H2,1-3H3/t19-,20-,21-,22-,25-,26-/m0/s1
AuxInfo	1/0/N:21,19,20,23,25,26,24,22,1,5,8,7,10,9,11,12,6,2,16,13,14,15,3,4,17,18,27,28,29/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;s3;s7;;;s10;s9;s5;s8s13;s9s13;s6s10;s2s11s15;s3s12s14;s17;s18;;s4;s21;s22;s23;s24s25;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;/rC:2.6037,-.4989,0;1.7371,0,0;5.2187,3.0279,0;-1.5798,-1.8212,0;3.4748,.0023,0;.8679,-.4977,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;-3.6209,-7.4633,0;-1.92,-2.7616,0;-3.2807,-6.523,0;-2.2602,-3.7019,0;-2.9405,-5.5826,0;-2.6003,-4.6423,0;5.2185,4.0279,0;-2.2241,-1.0564,0;-.5953,-1.6456,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;-.4925,.0863,0;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;-3.1507,-7.6334,0;-4.0911,-7.2933,0;-3.791,-7.9335,0;-1.4498,-2.9316,0;-2.3902,-2.5915,0;-2.8105,-6.6931,0;-3.7509,-6.3529,0;-1.79,-3.872,0;-2.7303,-3.5318,0;-2.4704,-5.7527,0;-3.4107,-5.4125,0;-2.1302,-4.8124,0;-3.0705,-4.4722,0;
Duplicates	DB16625
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16625.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16625.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16625.sdf