CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46898 (13727)

Formula C₄₅H₇₈O₂

MW 651.11

InChIKey RJECHNNFRHZQKU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 125

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 128

Rotat_Bonds 22

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 14.81

logP 13.9771

PSA 26.3

MR 209.79

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.97978

PM7_Total_Energy_ev -7174.59131

PM7_Electronic_Energy_ev -95638.18165

PM7_Dipole_Debye 1.96333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.257

PM7_LUMO_Energy_ev 1.122

PM7_COSMO_Area_square_ang 693.95

PM7_COSMO_Volue_cubic_ang 959.6

PM7_Electron_Affinity_ev -1.122

PM7_Ionization_Energy_ev 9.257

PM7_Energy_Gap_ev 10.379

PM7_Global_Hardness_ev 5.1895

PM7_Global_Softness_ev 0.19269679159841988

PM7_Chemical_Potential_ev -4.0675

PM7_Electronigativity_ev 4.0675

PM7_Back_Donation_Energy_ev -1.297375

PM7_Electrophilicity_ev 1.5940414538972927

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] (~{Z})-octadec-9-enoate

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

Canonical_SMILES CCCCCCCC/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/C45H78O2/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/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3

InChI_3D 1S/C45H78O2/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/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1

AuxInfo 1/0/N:23,25,26,24,21,22,30,34,38,40,36,32,28,4,3,27,31,35,39,37,33,41,43,42,29,1,6,10,8,11,9,12,13,7,45,44,2,18,14,17,16,15,5,19,20,46,47/E:(2,3)/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s1;s2;;;s8;;s11;s9;s6;s9s14;s8s14;s10;s7s11;s2s12s15;s13s16s17;s19;s20;;;;;s3;s4;s5;s23;s27;s28;s29;s30;s31;s32;s33;s34;s35s37;s36s38;;s41;s41;s17s24s42;s25s26s43;d5;s5s18;s1;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;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;-4.3013,-9.3441,0;-3.657,-10.1089,0;-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;2.5853,-13.4305,0;3.9297,4.5571,0;5.5791,7.2552,0;4.17,7.3753,0;-3.9611,-8.4037,0;-3.9972,-11.0492,0;-1.92,-2.7616,0;1.645,-13.0903,0;-3.6209,-7.4633,0;-3.0568,-11.3894,0;-2.2602,-3.7019,0;.7046,-12.7501,0;-3.2807,-6.523,0;-2.1165,-11.7296,0;-2.6003,-4.6423,0;-.2357,-12.41,0;-2.9405,-5.5826,0;-1.1761,-12.0698,0;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;-4.7935,-9.4318,0;-3.1648,-10.0211,0;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;2.4152,-13.9007,0;2.7554,-12.9603,0;3.0555,-13.6006,0;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;-3.4909,-8.5738,0;-4.4313,-8.2336,0;-4.1673,-11.5194,0;-4.4674,-10.8791,0;-2.3902,-2.5915,0;-1.4498,-2.9316,0;1.8151,-12.6201,0;1.4749,-13.5605,0;-3.1507,-7.6334,0;-4.0911,-7.2933,0;-3.2269,-11.8596,0;-2.8867,-10.9192,0;-2.7303,-3.5318,0;-1.79,-3.872,0;.8747,-12.28,0;.5345,-13.2203,0;-2.8105,-6.6931,0;-3.7509,-6.3529,0;-2.2866,-12.1998,0;-1.9464,-11.2594,0;-3.0705,-4.4722,0;-2.1302,-4.8124,0;-.0657,-11.9398,0;-.4058,-12.8801,0;-2.4704,-5.7527,0;-3.4107,-5.4125,0;-1.3462,-12.5399,0;-1.006,-11.5996,0;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 ChEBI46898;ChEBI46900;ChEBI46902

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46898.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46898.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46898.sdf

Formula	C₄₅H₇₈O₂
MW	651.11
InChIKey	RJECHNNFRHZQKU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	125
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	128
Rotat_Bonds	22
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	14.81
logP	13.9771
PSA	26.3
MR	209.79
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.97978
PM7_Total_Energy_ev	-7174.59131
PM7_Electronic_Energy_ev	-95638.18165
PM7_Dipole_Debye	1.96333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.257
PM7_LUMO_Energy_ev	1.122
PM7_COSMO_Area_square_ang	693.95
PM7_COSMO_Volue_cubic_ang	959.6
PM7_Electron_Affinity_ev	-1.122
PM7_Ionization_Energy_ev	9.257
PM7_Energy_Gap_ev	10.379
PM7_Global_Hardness_ev	5.1895
PM7_Global_Softness_ev	0.19269679159841988
PM7_Chemical_Potential_ev	-4.0675
PM7_Electronigativity_ev	4.0675
PM7_Back_Donation_Energy_ev	-1.297375
PM7_Electrophilicity_ev	1.5940414538972927
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] (~{Z})-octadec-9-enoate
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCCC(C)C)C)C)OC(=O)CCCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/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/C45H78O2/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/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3
InChI_3D	1S/C45H78O2/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/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
AuxInfo	1/0/N:23,25,26,24,21,22,30,34,38,40,36,32,28,4,3,27,31,35,39,37,33,41,43,42,29,1,6,10,8,11,9,12,13,7,45,44,2,18,14,17,16,15,5,19,20,46,47/E:(2,3)/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s1;s2;;;s8;;s11;s9;s6;s9s14;s8s14;s10;s7s11;s2s12s15;s13s16s17;s19;s20;;;;;s3;s4;s5;s23;s27;s28;s29;s30;s31;s32;s33;s34;s35s37;s36s38;;s41;s41;s17s24s42;s25s26s43;d5;s5s18;s1;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;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;-4.3013,-9.3441,0;-3.657,-10.1089,0;-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;2.5853,-13.4305,0;3.9297,4.5571,0;5.5791,7.2552,0;4.17,7.3753,0;-3.9611,-8.4037,0;-3.9972,-11.0492,0;-1.92,-2.7616,0;1.645,-13.0903,0;-3.6209,-7.4633,0;-3.0568,-11.3894,0;-2.2602,-3.7019,0;.7046,-12.7501,0;-3.2807,-6.523,0;-2.1165,-11.7296,0;-2.6003,-4.6423,0;-.2357,-12.41,0;-2.9405,-5.5826,0;-1.1761,-12.0698,0;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;-4.7935,-9.4318,0;-3.1648,-10.0211,0;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;2.4152,-13.9007,0;2.7554,-12.9603,0;3.0555,-13.6006,0;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;-3.4909,-8.5738,0;-4.4313,-8.2336,0;-4.1673,-11.5194,0;-4.4674,-10.8791,0;-2.3902,-2.5915,0;-1.4498,-2.9316,0;1.8151,-12.6201,0;1.4749,-13.5605,0;-3.1507,-7.6334,0;-4.0911,-7.2933,0;-3.2269,-11.8596,0;-2.8867,-10.9192,0;-2.7303,-3.5318,0;-1.79,-3.872,0;.8747,-12.28,0;.5345,-13.2203,0;-2.8105,-6.6931,0;-3.7509,-6.3529,0;-2.2866,-12.1998,0;-1.9464,-11.2594,0;-3.0705,-4.4722,0;-2.1302,-4.8124,0;-.0657,-11.9398,0;-.4058,-12.8801,0;-2.4704,-5.7527,0;-3.4107,-5.4125,0;-1.3462,-12.5399,0;-1.006,-11.5996,0;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	ChEBI46898;ChEBI46900;ChEBI46902
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46898.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46898.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46898.sdf