CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13797 (11592)

Formula C₂₇H₄₅IO

MW 512.56

InChIKey FIOAEFCJGZJUPW-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 8

logP 7.8038

PSA 20.23

MR 136.578

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.95005

PM7_Total_Energy_ev -4444.49376

PM7_Electronic_Energy_ev -45561.90641

PM7_Dipole_Debye 4.12039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev 0.969

PM7_COSMO_Area_square_ang 454.68

PM7_COSMO_Volue_cubic_ang 587.92

PM7_Electron_Affinity_ev -0.969

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 9.7

PM7_Global_Hardness_ev 4.85

PM7_Global_Softness_ev 0.20618556701030927

PM7_Chemical_Potential_ev -3.881

PM7_Electronigativity_ev 3.881

PM7_Back_Donation_Energy_ev -1.2125

PM7_Electrophilicity_ev 1.5528001030927836

OPENEYE_Name (3~{S},8~{S},9~{S},10~{S},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-10-(iodomethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCCC(C)C)C)CI)O

Canonical_SMILES IC[C@]12CC[C@@H](CC1=CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(C)C)C)C)O

InChI 1/C27H45IO/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-27(20,17-28)25(22)13-14-26(23,24)4/h8,18-19,21-25,29H,5-7,9-17H2,1-4H3

InChI_3D 1S/C27H45IO/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-27(20,17-28)25(22)13-14-26(23,24)4/h8,18-19,21-25,29H,5-7,9-17H2,1-4H3/t19-,21+,22+,23-,24+,25+,26-,27-/m1/s1

AuxInfo 1/0/N:20,21,19,18,23,25,24,1,3,7,5,8,6,10,9,4,22,27,26,2,15,11,14,13,12,17,16,29,28/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s8;s6;s3;s6s11;s5s11;s7;s4s8;s2s9s12;s10s13s14;s17;;;;s16;;s23;s23;s14s19s24;s20s21s25;s15;s22;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;/rC:2.6037,-.4989,0;1.7371,0,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;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;5.2163,2.0206,0;3.9297,4.5571,0;5.5791,7.2552,0;4.17,7.3753,0;.8686,.5076,0;6.1034,5.0815,0;5.3388,4.437,0;5.459,5.8461,0;4.5742,3.7925,0;4.8145,6.6107,0;-.5953,-1.6456,0;.0015,.0096,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;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;-.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;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;5.9013,6.8729,0;5.2568,7.6375,0;5.9614,7.5775,0;4.5523,7.6976,0;3.7877,7.0531,0;3.8477,7.7576,0;1.1176,.074,0;.6196,.9412,0;6.4257,4.6992,0;6.4857,5.4037,0;5.6611,4.0547,0;5.0166,4.8193,0;5.8413,6.1683,0;5.0766,5.5239,0;4.1919,3.4703,0;4.4322,6.2885,0;-1.0876,-1.7334,0;

Duplicates DB13797

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13797.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13797.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13797.sdf

Formula	C₂₇H₄₅IO
MW	512.56
InChIKey	FIOAEFCJGZJUPW-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	8
logP	7.8038
PSA	20.23
MR	136.578
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.95005
PM7_Total_Energy_ev	-4444.49376
PM7_Electronic_Energy_ev	-45561.90641
PM7_Dipole_Debye	4.12039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	0.969
PM7_COSMO_Area_square_ang	454.68
PM7_COSMO_Volue_cubic_ang	587.92
PM7_Electron_Affinity_ev	-0.969
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	9.7
PM7_Global_Hardness_ev	4.85
PM7_Global_Softness_ev	0.20618556701030927
PM7_Chemical_Potential_ev	-3.881
PM7_Electronigativity_ev	3.881
PM7_Back_Donation_Energy_ev	-1.2125
PM7_Electrophilicity_ev	1.5528001030927836
OPENEYE_Name	(3~{S},8~{S},9~{S},10~{S},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-10-(iodomethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCCC(C)C)C)CI)O
Canonical_SMILES	IC[C@]12CC[C@@H](CC1=CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(C)C)C)C)O
InChI	1/C27H45IO/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-27(20,17-28)25(22)13-14-26(23,24)4/h8,18-19,21-25,29H,5-7,9-17H2,1-4H3
InChI_3D	1S/C27H45IO/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-27(20,17-28)25(22)13-14-26(23,24)4/h8,18-19,21-25,29H,5-7,9-17H2,1-4H3/t19-,21+,22+,23-,24+,25+,26-,27-/m1/s1
AuxInfo	1/0/N:20,21,19,18,23,25,24,1,3,7,5,8,6,10,9,4,22,27,26,2,15,11,14,13,12,17,16,29,28/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s8;s6;s3;s6s11;s5s11;s7;s4s8;s2s9s12;s10s13s14;s17;;;;s16;;s23;s23;s14s19s24;s20s21s25;s15;s22;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;/rC:2.6037,-.4989,0;1.7371,0,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;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;5.2163,2.0206,0;3.9297,4.5571,0;5.5791,7.2552,0;4.17,7.3753,0;.8686,.5076,0;6.1034,5.0815,0;5.3388,4.437,0;5.459,5.8461,0;4.5742,3.7925,0;4.8145,6.6107,0;-.5953,-1.6456,0;.0015,.0096,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;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;-.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;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;5.9013,6.8729,0;5.2568,7.6375,0;5.9614,7.5775,0;4.5523,7.6976,0;3.7877,7.0531,0;3.8477,7.7576,0;1.1176,.074,0;.6196,.9412,0;6.4257,4.6992,0;6.4857,5.4037,0;5.6611,4.0547,0;5.0166,4.8193,0;5.8413,6.1683,0;5.0766,5.5239,0;4.1919,3.4703,0;4.4322,6.2885,0;-1.0876,-1.7334,0;
Duplicates	DB13797
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13797.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13797.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13797.sdf