CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13944 (11716)

Formula C₂₆H₄₀O₃

MW 400.6

InChIKey VOCBWIIFXDYGNZ-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 6.28

logP 6.4005

PSA 43.37

MR 119.131

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.06386

PM7_Total_Energy_ev -4621.52303

PM7_Electronic_Energy_ev -43044.66746

PM7_Dipole_Debye 5.65725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.778

PM7_LUMO_Energy_ev -0.021

PM7_COSMO_Area_square_ang 442.35

PM7_COSMO_Volue_cubic_ang 533.15

PM7_Electron_Affinity_ev 0.021

PM7_Ionization_Energy_ev 9.778

PM7_Energy_Gap_ev 9.757

PM7_Global_Hardness_ev 4.8785

PM7_Global_Softness_ev 0.204981039253869

PM7_Chemical_Potential_ev -4.8995

PM7_Electronigativity_ev 4.8995

PM7_Back_Donation_Energy_ev -1.219625

PM7_Electrophilicity_ev 2.4602951983191557

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] heptanoate

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

Canonical_SMILES CCCCCCC(=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/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3

InChI_3D 1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23-,25-,26-/m0/s1

AuxInfo 1/0/N:21,19,20,23,25,26,24,22,5,7,9,11,6,10,8,12,1,2,3,13,15,14,16,4,17,18,27,28,29/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;;s9;s10;s7;s10s13;s9s13;s11;s2s8s14;s12s15s16;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:.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;.5639,9.8941,0;3.7863,6.071,0;1.2083,9.1295,0;3.1418,6.8357,0;1.8528,8.3649,0;2.4973,7.6003,0;-.8653,-.5013,0;5.4152,5.4823,0;4.0908,4.366,0;.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;.9462,10.2164,0;.1815,9.5719,0;.2416,10.2764,0;3.404,5.7488,0;4.1686,6.3933,0;.826,8.8073,0;1.5906,9.4517,0;3.5241,7.1579,0;2.7595,6.5134,0;1.4705,8.0426,0;2.2351,8.6871,0;2.8796,7.9225,0;2.115,7.278,0;

Duplicates DB13944

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13944.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13944.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13944.sdf

Formula	C₂₆H₄₀O₃
MW	400.6
InChIKey	VOCBWIIFXDYGNZ-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	6.28
logP	6.4005
PSA	43.37
MR	119.131
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.06386
PM7_Total_Energy_ev	-4621.52303
PM7_Electronic_Energy_ev	-43044.66746
PM7_Dipole_Debye	5.65725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.778
PM7_LUMO_Energy_ev	-0.021
PM7_COSMO_Area_square_ang	442.35
PM7_COSMO_Volue_cubic_ang	533.15
PM7_Electron_Affinity_ev	0.021
PM7_Ionization_Energy_ev	9.778
PM7_Energy_Gap_ev	9.757
PM7_Global_Hardness_ev	4.8785
PM7_Global_Softness_ev	0.204981039253869
PM7_Chemical_Potential_ev	-4.8995
PM7_Electronigativity_ev	4.8995
PM7_Back_Donation_Energy_ev	-1.219625
PM7_Electrophilicity_ev	2.4602951983191557
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] heptanoate
SMILES	C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4OC(=O)CCCCCC)C
Canonical_SMILES	CCCCCCC(=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/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3
InChI_3D	1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23-,25-,26-/m0/s1
AuxInfo	1/0/N:21,19,20,23,25,26,24,22,5,7,9,11,6,10,8,12,1,2,3,13,15,14,16,4,17,18,27,28,29/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;;s9;s10;s7;s10s13;s9s13;s11;s2s8s14;s12s15s16;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:.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;.5639,9.8941,0;3.7863,6.071,0;1.2083,9.1295,0;3.1418,6.8357,0;1.8528,8.3649,0;2.4973,7.6003,0;-.8653,-.5013,0;5.4152,5.4823,0;4.0908,4.366,0;.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;.9462,10.2164,0;.1815,9.5719,0;.2416,10.2764,0;3.404,5.7488,0;4.1686,6.3933,0;.826,8.8073,0;1.5906,9.4517,0;3.5241,7.1579,0;2.7595,6.5134,0;1.4705,8.0426,0;2.2351,8.6871,0;2.8796,7.9225,0;2.115,7.278,0;
Duplicates	DB13944
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13944.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13944.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13944.sdf