CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13487 (11244)

Formula C₂₇H₄₅IO

MW 512.56

InChIKey QJHZPCLORSPENH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 2

XLogP3 0

XLogP 7.6

logP 7.8038

PSA 20.23

MR 136.838

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.84599

PM7_Total_Energy_ev -4444.66046

PM7_Electronic_Energy_ev -45275.53694

PM7_Dipole_Debye 2.03366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.867

PM7_LUMO_Energy_ev 0.712

PM7_COSMO_Area_square_ang 467.65

PM7_COSMO_Volue_cubic_ang 590.32

PM7_Electron_Affinity_ev -0.712

PM7_Ionization_Energy_ev 8.867

PM7_Energy_Gap_ev 9.579

PM7_Global_Hardness_ev 4.7895

PM7_Global_Softness_ev 0.20879006159306818

PM7_Chemical_Potential_ev -4.0775

PM7_Electronigativity_ev 4.0775

PM7_Back_Donation_Energy_ev -1.197375

PM7_Electrophilicity_ev 1.7356724344921182

OPENEYE_Name (3~{S},6~{R},8~{S},9~{S},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-6-(iodomethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

SMILES C12=C(CC(CC1)O)C(CC3C2CCC4(C3CCC4C(C)CCCC(C)C)C)CI

Canonical_SMILES IC[C@@H]1C[C@@H]2[C@@H](C3=C1C[C@@H](O)CC3)CC[C@]1([C@H]2CC[C@@H]1[C@@H](CCCC(C)C)C)C

InChI 1/C27H45IO/c1-17(2)6-5-7-18(3)25-10-11-26-24-14-19(16-28)23-15-20(29)8-9-21(23)22(24)12-13-27(25,26)4/h17-20,22,24-26,29H,5-16H2,1-4H3

InChI_3D 1S/C27H45IO/c1-17(2)6-5-7-18(3)25-10-11-26-24-14-19(16-28)23-15-20(29)8-9-21(23)22(24)12-13-27(25,26)4/h17-20,22,24-26,29H,5-16H2,1-4H3/t18-,19+,20+,22-,24-,25-,26+,27-/m1/s1

AuxInfo 1/0/N:20,21,19,18,23,25,24,5,3,8,7,6,9,10,4,22,27,26,12,16,1,11,2,14,15,13,17,29,28/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;;;s7;s6;;s1s6;s2s10;s7;s10s11s13;s8;s4s5;s9s13s15;s17;;;;s12;;s23;s23;s15s19s24;s20s21s25;s16;s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;/rC:1.7358,1.0056,0;1.7371,0,0;.8679,1.5135,0;.8679,-.4977,0;0,1.0056,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4748,.0023,0;2.6012,1.5123,0;2.6037,-.4989,0;4.3477,1.5084,0;3.4759,1.0071,0;5.2187,3.0279,0;;4.349,2.5184,0;5.2163,2.0206,0;4.8555,5.0105,0;2.2775,8.0689,0;.8684,8.1891,0;3.7278,-1.8401,0;2.8019,5.8952,0;3.4464,5.1306,0;2.1574,6.6598,0;4.0908,4.366,0;1.5129,7.4244,0;-.5953,-1.6456,0;4.3701,-2.6065,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;-.4922,.9178,0;-.1728,1.4748,0;2.1045,2.4317,0;2.4257,2.9894,0;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;3.9673,.0885,0;3.6452,-.4678,0;2.6027,1.0123,0;2.2824,-.882,0;4.4764,1.0252,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.1777,4.6282,0;5.2378,5.3327,0;4.5332,5.3928,0;2.5998,7.6866,0;1.9553,8.4512,0;2.6598,8.3912,0;1.2507,8.5113,0;.4861,7.8668,0;.5462,8.5714,0;4.111,-1.519,0;3.3446,-2.1613,0;2.4196,5.573,0;3.1842,6.2175,0;3.8287,5.4528,0;3.0641,4.8083,0;2.5397,6.9821,0;1.7751,6.3376,0;3.7085,4.0437,0;1.1306,7.1022,0;-1.0876,-1.7334,0;

Duplicates DB13487

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13487.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13487.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13487.sdf

Formula	C₂₇H₄₅IO
MW	512.56
InChIKey	QJHZPCLORSPENH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	2
XLogP3	0
XLogP	7.6
logP	7.8038
PSA	20.23
MR	136.838
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.84599
PM7_Total_Energy_ev	-4444.66046
PM7_Electronic_Energy_ev	-45275.53694
PM7_Dipole_Debye	2.03366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.867
PM7_LUMO_Energy_ev	0.712
PM7_COSMO_Area_square_ang	467.65
PM7_COSMO_Volue_cubic_ang	590.32
PM7_Electron_Affinity_ev	-0.712
PM7_Ionization_Energy_ev	8.867
PM7_Energy_Gap_ev	9.579
PM7_Global_Hardness_ev	4.7895
PM7_Global_Softness_ev	0.20879006159306818
PM7_Chemical_Potential_ev	-4.0775
PM7_Electronigativity_ev	4.0775
PM7_Back_Donation_Energy_ev	-1.197375
PM7_Electrophilicity_ev	1.7356724344921182
OPENEYE_Name	(3~{S},6~{R},8~{S},9~{S},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-6-(iodomethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILES	C12=C(CC(CC1)O)C(CC3C2CCC4(C3CCC4C(C)CCCC(C)C)C)CI
Canonical_SMILES	IC[C@@H]1C[C@@H]2[C@@H](C3=C1C[C@@H](O)CC3)CC[C@]1([C@H]2CC[C@@H]1[C@@H](CCCC(C)C)C)C
InChI	1/C27H45IO/c1-17(2)6-5-7-18(3)25-10-11-26-24-14-19(16-28)23-15-20(29)8-9-21(23)22(24)12-13-27(25,26)4/h17-20,22,24-26,29H,5-16H2,1-4H3
InChI_3D	1S/C27H45IO/c1-17(2)6-5-7-18(3)25-10-11-26-24-14-19(16-28)23-15-20(29)8-9-21(23)22(24)12-13-27(25,26)4/h17-20,22,24-26,29H,5-16H2,1-4H3/t18-,19+,20+,22-,24-,25-,26+,27-/m1/s1
AuxInfo	1/0/N:20,21,19,18,23,25,24,5,3,8,7,6,9,10,4,22,27,26,12,16,1,11,2,14,15,13,17,29,28/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;;;s7;s6;;s1s6;s2s10;s7;s10s11s13;s8;s4s5;s9s13s15;s17;;;;s12;;s23;s23;s15s19s24;s20s21s25;s16;s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;/rC:1.7358,1.0056,0;1.7371,0,0;.8679,1.5135,0;.8679,-.4977,0;0,1.0056,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4748,.0023,0;2.6012,1.5123,0;2.6037,-.4989,0;4.3477,1.5084,0;3.4759,1.0071,0;5.2187,3.0279,0;;4.349,2.5184,0;5.2163,2.0206,0;4.8555,5.0105,0;2.2775,8.0689,0;.8684,8.1891,0;3.7278,-1.8401,0;2.8019,5.8952,0;3.4464,5.1306,0;2.1574,6.6598,0;4.0908,4.366,0;1.5129,7.4244,0;-.5953,-1.6456,0;4.3701,-2.6065,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;-.4922,.9178,0;-.1728,1.4748,0;2.1045,2.4317,0;2.4257,2.9894,0;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;3.9673,.0885,0;3.6452,-.4678,0;2.6027,1.0123,0;2.2824,-.882,0;4.4764,1.0252,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.1777,4.6282,0;5.2378,5.3327,0;4.5332,5.3928,0;2.5998,7.6866,0;1.9553,8.4512,0;2.6598,8.3912,0;1.2507,8.5113,0;.4861,7.8668,0;.5462,8.5714,0;4.111,-1.519,0;3.3446,-2.1613,0;2.4196,5.573,0;3.1842,6.2175,0;3.8287,5.4528,0;3.0641,4.8083,0;2.5397,6.9821,0;1.7751,6.3376,0;3.7085,4.0437,0;1.1306,7.1022,0;-1.0876,-1.7334,0;
Duplicates	DB13487
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13487.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13487.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13487.sdf