CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183816 (98589)

Formula C₃₉H₆₈O₂

MW 568.96

InChIKey RMLFYKFCGMSLTB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 112

Rotat_Bonds 17

Unbranched_Chain 11

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 12.91

logP 11.8605

PSA 26.3

MR 181.422

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.21988

PM7_Total_Energy_ev -6302.72358

PM7_Electronic_Energy_ev -69070.74696

PM7_Dipole_Debye 1.86458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.269

PM7_LUMO_Energy_ev 1.135

PM7_COSMO_Area_square_ang 676.67

PM7_COSMO_Volue_cubic_ang 812.66

PM7_Electron_Affinity_ev -1.135

PM7_Ionization_Energy_ev 9.269

PM7_Energy_Gap_ev 10.404

PM7_Global_Hardness_ev 5.202

PM7_Global_Softness_ev 0.1922337562475971

PM7_Chemical_Potential_ev -4.067

PM7_Electronigativity_ev 4.067

PM7_Back_Donation_Energy_ev -1.3005

PM7_Electrophilicity_ev 1.5898201653210304

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] dodecanoate

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

Canonical_SMILES CCCCCCCCCCCC(=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/C39H68O2/c1-7-8-9-10-11-12-13-14-15-19-37(40)41-32-24-26-38(5)31(28-32)20-21-33-35-23-22-34(30(4)18-16-17-29(2)3)39(35,6)27-25-36(33)38/h20,29-30,32-36H,7-19,21-28H2,1-6H3

InChI_3D 1S/C39H68O2/c1-7-8-9-10-11-12-13-14-15-19-37(40)41-32-24-26-38(5)31(28-32)20-21-33-35-23-22-34(30(4)18-16-17-29(2)3)39(35,6)27-25-36(33)38/h20,29-30,32-36H,7-19,21-28H2,1-6H3/t30-,32+,33+,34-,35+,36+,38+,39-/m1/s1

AuxInfo 1/0/N:21,23,24,22,19,20,26,28,30,32,34,33,31,29,27,35,37,36,25,1,4,8,6,9,7,10,11,5,39,38,2,16,12,15,14,13,3,17,18,40,41/E:(2,3)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;s6;;s9;s7;s4;s7s12;s6s12;s8;s5s9;s2s10s13;s11s14s15;s17;s18;;;;;s3;s21;s25;s26;s27;s28;s29;s30;s31;s32s33;;s35;s35;s15s22s36;s23s24s37;d3;s3s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;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;s39;/rC:2.6037,-.4989,0;1.7371,0,0;-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;-5.3218,-12.1651,0;3.9297,4.5571,0;5.5791,7.2552,0;4.17,7.3753,0;-1.92,-2.7616,0;-4.9816,-11.2248,0;-2.2602,-3.7019,0;-4.6415,-10.2844,0;-2.6003,-4.6423,0;-4.3013,-9.3441,0;-2.9405,-5.5826,0;-3.9611,-8.4037,0;-3.2807,-6.523,0;-3.6209,-7.4633,0;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;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;-5.792,-11.995,0;-4.8516,-12.3352,0;-5.4919,-12.6353,0;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;-2.3902,-2.5915,0;-1.4498,-2.9316,0;-4.5115,-11.3949,0;-5.4518,-11.0547,0;-2.7303,-3.5318,0;-1.79,-3.872,0;-4.1713,-10.4545,0;-5.1116,-10.1143,0;-3.0705,-4.4722,0;-2.1302,-4.8124,0;-3.8311,-9.5142,0;-4.7715,-9.174,0;-3.4107,-5.4125,0;-2.4704,-5.7527,0;-3.4909,-8.5738,0;-4.4313,-8.2336,0;-3.7509,-6.3529,0;-2.8105,-6.6931,0;-3.1507,-7.6334,0;-4.0911,-7.2933,0;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 ChEBI183816

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183816.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183816.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183816.sdf

Formula	C₃₉H₆₈O₂
MW	568.96
InChIKey	RMLFYKFCGMSLTB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	112
Rotat_Bonds	17
Unbranched_Chain	11
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	12.91
logP	11.8605
PSA	26.3
MR	181.422
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.21988
PM7_Total_Energy_ev	-6302.72358
PM7_Electronic_Energy_ev	-69070.74696
PM7_Dipole_Debye	1.86458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.269
PM7_LUMO_Energy_ev	1.135
PM7_COSMO_Area_square_ang	676.67
PM7_COSMO_Volue_cubic_ang	812.66
PM7_Electron_Affinity_ev	-1.135
PM7_Ionization_Energy_ev	9.269
PM7_Energy_Gap_ev	10.404
PM7_Global_Hardness_ev	5.202
PM7_Global_Softness_ev	0.1922337562475971
PM7_Chemical_Potential_ev	-4.067
PM7_Electronigativity_ev	4.067
PM7_Back_Donation_Energy_ev	-1.3005
PM7_Electrophilicity_ev	1.5898201653210304
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] dodecanoate
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCCC(C)C)C)C)OC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=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/C39H68O2/c1-7-8-9-10-11-12-13-14-15-19-37(40)41-32-24-26-38(5)31(28-32)20-21-33-35-23-22-34(30(4)18-16-17-29(2)3)39(35,6)27-25-36(33)38/h20,29-30,32-36H,7-19,21-28H2,1-6H3
InChI_3D	1S/C39H68O2/c1-7-8-9-10-11-12-13-14-15-19-37(40)41-32-24-26-38(5)31(28-32)20-21-33-35-23-22-34(30(4)18-16-17-29(2)3)39(35,6)27-25-36(33)38/h20,29-30,32-36H,7-19,21-28H2,1-6H3/t30-,32+,33+,34-,35+,36+,38+,39-/m1/s1
AuxInfo	1/0/N:21,23,24,22,19,20,26,28,30,32,34,33,31,29,27,35,37,36,25,1,4,8,6,9,7,10,11,5,39,38,2,16,12,15,14,13,3,17,18,40,41/E:(2,3)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;s6;;s9;s7;s4;s7s12;s6s12;s8;s5s9;s2s10s13;s11s14s15;s17;s18;;;;;s3;s21;s25;s26;s27;s28;s29;s30;s31;s32s33;;s35;s35;s15s22s36;s23s24s37;d3;s3s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;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;s39;/rC:2.6037,-.4989,0;1.7371,0,0;-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;-5.3218,-12.1651,0;3.9297,4.5571,0;5.5791,7.2552,0;4.17,7.3753,0;-1.92,-2.7616,0;-4.9816,-11.2248,0;-2.2602,-3.7019,0;-4.6415,-10.2844,0;-2.6003,-4.6423,0;-4.3013,-9.3441,0;-2.9405,-5.5826,0;-3.9611,-8.4037,0;-3.2807,-6.523,0;-3.6209,-7.4633,0;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;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;-5.792,-11.995,0;-4.8516,-12.3352,0;-5.4919,-12.6353,0;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;-2.3902,-2.5915,0;-1.4498,-2.9316,0;-4.5115,-11.3949,0;-5.4518,-11.0547,0;-2.7303,-3.5318,0;-1.79,-3.872,0;-4.1713,-10.4545,0;-5.1116,-10.1143,0;-3.0705,-4.4722,0;-2.1302,-4.8124,0;-3.8311,-9.5142,0;-4.7715,-9.174,0;-3.4107,-5.4125,0;-2.4704,-5.7527,0;-3.4909,-8.5738,0;-4.4313,-8.2336,0;-3.7509,-6.3529,0;-2.8105,-6.6931,0;-3.1507,-7.6334,0;-4.0911,-7.2933,0;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	ChEBI183816
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183816.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183816.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183816.sdf