CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02092 (2351)

Formula C₄₅H₇₆O₂

MW 649.09

InChIKey NAACPBBQTFFYQB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 126

Rotat_Bonds 21

Unbranched_Chain 17

Chiral_Centers 8

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 14.16

logP 13.7531

PSA 26.3

MR 209.316

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.06677

PM7_Total_Energy_ev -7146.91452

PM7_Electronic_Energy_ev -92576.34083

PM7_Dipole_Debye 1.60144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.267

PM7_LUMO_Energy_ev 1.102

PM7_COSMO_Area_square_ang 693.99

PM7_COSMO_Volue_cubic_ang 952.24

PM7_Electron_Affinity_ev -1.102

PM7_Ionization_Energy_ev 9.267

PM7_Energy_Gap_ev 10.369

PM7_Global_Hardness_ev 5.1845

PM7_Global_Softness_ev 0.19288263091908572

PM7_Chemical_Potential_ev -4.0825

PM7_Electronigativity_ev 4.0825

PM7_Back_Donation_Energy_ev -1.296125

PM7_Electrophilicity_ev 1.6073687192593307

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

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCCC(C)C)C)C)OC(=O)CCCCCCCC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C

InChI 1/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3

InChI_3D 1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1

AuxInfo 1/0/N:25,27,28,26,23,24,33,37,34,30,5,3,29,4,6,31,35,38,40,39,36,41,43,42,32,1,8,12,10,13,11,14,15,9,45,44,2,20,16,19,18,17,7,21,22,46,47/E:(2,3)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w3;w4;;s1;s2;;;s10;;s13;s11;s8;s11s16;s10s16;s12;s9s13;s2s14s17;s15s18s19;s21;s22;;;;;s3s4;s5;s6;s7;s25;s30;s31;s32;s33s34;s35;s36;s38s39;;s41;s41;s19s26s42;s27s28s43;d7;s7s20;s1;s3;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;/rC:2.6037,-.4989,0;1.7371,0,0;-6.5743,-7.9901,0;-5.2857,-9.5196,0;-7.5588,-8.1656,0;-4.3013,-9.3441,0;-1.5798,-1.8212,0;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;.8686,.5076,0;5.2163,2.0206,0;-9.2597,-12.8674,0;3.9297,4.5571,0;5.5791,7.2552,0;4.17,7.3753,0;-5.93,-8.7548,0;-7.899,-9.106,0;-3.9611,-8.4037,0;-1.92,-2.7616,0;-8.9195,-11.9271,0;-8.2391,-10.0463,0;-3.6209,-7.4633,0;-2.2602,-3.7019,0;-8.5793,-10.9867,0;-3.2807,-6.523,0;-2.6003,-4.6423,0;-2.9405,-5.5826,0;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;-2.2241,-1.0564,0;-.5953,-1.6456,0;2.6036,-.9989,0;-6.4042,-7.5199,0;-5.4558,-9.9898,0;-7.8809,-7.7832,0;-3.9791,-9.7265,0;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;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-8.7895,-13.0375,0;-9.7299,-12.6973,0;-9.4298,-13.3376,0;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;-6.3124,-9.077,0;-5.5476,-8.4327,0;-7.4288,-9.2761,0;-8.3691,-8.9359,0;-4.4313,-8.2336,0;-3.4909,-8.5738,0;-2.3902,-2.5915,0;-1.4498,-2.9316,0;-9.3897,-11.757,0;-8.4493,-12.0972,0;-7.769,-10.2164,0;-8.7093,-9.8763,0;-4.0911,-7.2933,0;-3.1507,-7.6334,0;-2.7303,-3.5318,0;-1.79,-3.872,0;-9.0495,-10.8166,0;-8.1091,-11.1568,0;-3.7509,-6.3529,0;-2.8105,-6.6931,0;-3.0705,-4.4722,0;-2.1302,-4.8124,0;-3.4107,-5.4125,0;-2.4704,-5.7527,0;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;

Duplicates DB02092

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02092.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02092.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02092.sdf

Formula	C₄₅H₇₆O₂
MW	649.09
InChIKey	NAACPBBQTFFYQB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	126
Rotat_Bonds	21
Unbranched_Chain	17
Chiral_Centers	8
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	14.16
logP	13.7531
PSA	26.3
MR	209.316
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.06677
PM7_Total_Energy_ev	-7146.91452
PM7_Electronic_Energy_ev	-92576.34083
PM7_Dipole_Debye	1.60144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.267
PM7_LUMO_Energy_ev	1.102
PM7_COSMO_Area_square_ang	693.99
PM7_COSMO_Volue_cubic_ang	952.24
PM7_Electron_Affinity_ev	-1.102
PM7_Ionization_Energy_ev	9.267
PM7_Energy_Gap_ev	10.369
PM7_Global_Hardness_ev	5.1845
PM7_Global_Softness_ev	0.19288263091908572
PM7_Chemical_Potential_ev	-4.0825
PM7_Electronigativity_ev	4.0825
PM7_Back_Donation_Energy_ev	-1.296125
PM7_Electrophilicity_ev	1.6073687192593307
OPENEYE_Name	[(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCCC(C)C)C)C)OC(=O)CCCCCCCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C
InChI	1/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3
InChI_3D	1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
AuxInfo	1/0/N:25,27,28,26,23,24,33,37,34,30,5,3,29,4,6,31,35,38,40,39,36,41,43,42,32,1,8,12,10,13,11,14,15,9,45,44,2,20,16,19,18,17,7,21,22,46,47/E:(2,3)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w3;w4;;s1;s2;;;s10;;s13;s11;s8;s11s16;s10s16;s12;s9s13;s2s14s17;s15s18s19;s21;s22;;;;;s3s4;s5;s6;s7;s25;s30;s31;s32;s33s34;s35;s36;s38s39;;s41;s41;s19s26s42;s27s28s43;d7;s7s20;s1;s3;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;/rC:2.6037,-.4989,0;1.7371,0,0;-6.5743,-7.9901,0;-5.2857,-9.5196,0;-7.5588,-8.1656,0;-4.3013,-9.3441,0;-1.5798,-1.8212,0;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;.8686,.5076,0;5.2163,2.0206,0;-9.2597,-12.8674,0;3.9297,4.5571,0;5.5791,7.2552,0;4.17,7.3753,0;-5.93,-8.7548,0;-7.899,-9.106,0;-3.9611,-8.4037,0;-1.92,-2.7616,0;-8.9195,-11.9271,0;-8.2391,-10.0463,0;-3.6209,-7.4633,0;-2.2602,-3.7019,0;-8.5793,-10.9867,0;-3.2807,-6.523,0;-2.6003,-4.6423,0;-2.9405,-5.5826,0;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;-2.2241,-1.0564,0;-.5953,-1.6456,0;2.6036,-.9989,0;-6.4042,-7.5199,0;-5.4558,-9.9898,0;-7.8809,-7.7832,0;-3.9791,-9.7265,0;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;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-8.7895,-13.0375,0;-9.7299,-12.6973,0;-9.4298,-13.3376,0;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;-6.3124,-9.077,0;-5.5476,-8.4327,0;-7.4288,-9.2761,0;-8.3691,-8.9359,0;-4.4313,-8.2336,0;-3.4909,-8.5738,0;-2.3902,-2.5915,0;-1.4498,-2.9316,0;-9.3897,-11.757,0;-8.4493,-12.0972,0;-7.769,-10.2164,0;-8.7093,-9.8763,0;-4.0911,-7.2933,0;-3.1507,-7.6334,0;-2.7303,-3.5318,0;-1.79,-3.872,0;-9.0495,-10.8166,0;-8.1091,-11.1568,0;-3.7509,-6.3529,0;-2.8105,-6.6931,0;-3.0705,-4.4722,0;-2.1302,-4.8124,0;-3.4107,-5.4125,0;-2.4704,-5.7527,0;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;
Duplicates	DB02092
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02092.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02092.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02092.sdf