CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187836 (102235)

Formula C₄₄H₈₀O₂

MW 641.11

InChIKey XVIFXAAFEURGNL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 129

Rotat_Bonds 21

Unbranched_Chain 15

Chiral_Centers 10

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 16.44

logP 13.7468

PSA 26.3

MR 205.931

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.52339

PM7_Total_Energy_ev -7079.93321

PM7_Electronic_Energy_ev -94646.57358

PM7_Dipole_Debye 2.20976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.01

PM7_LUMO_Energy_ev 1.162

PM7_COSMO_Area_square_ang 678.46

PM7_COSMO_Volue_cubic_ang 949.11

PM7_Electron_Affinity_ev -1.162

PM7_Ionization_Energy_ev 10.01

PM7_Energy_Gap_ev 11.172

PM7_Global_Hardness_ev 5.586

PM7_Global_Softness_ev 0.17901897601145722

PM7_Chemical_Potential_ev -4.424

PM7_Electronigativity_ev 4.424

PM7_Back_Donation_Energy_ev -1.3965

PM7_Electrophilicity_ev 1.7518596491228071

OPENEYE_Name [(3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(1~{R},4~{R})-1,4,5-trimethylhexyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hexadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCC)OC1CCC2(C(C1)CCC3C2CCC4(C3CCC4C(C)CCC(C)C(C)C)C)C

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@H](C(C)C)C)C)C)C

InChI 1/C44H80O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h33-41H,8-32H2,1-7H3

InChI_3D 1S/C44H80O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h33-41H,8-32H2,1-7H3/t34-,35-,36+,37+,38+,39-,40+,41+,43+,44-/m1/s1

AuxInfo 1/0/N:21,23,24,25,22,19,20,27,29,31,33,35,37,39,38,36,34,32,30,28,26,41,40,2,3,6,4,7,5,9,8,10,43,44,42,11,16,12,15,13,14,1,17,18,45,46/E:(2,3)/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4;;s5;s7;;s2s10;s3;s4s12;s5s12;s6;s7s10;s9s11s14;s8s13s15;s17;s18;;;;;;s1;s21;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;;s40;s15s22s40;s23s24;s25s41s43;d1;s1s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;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;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;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;/rC:-1.3247,-1.1159,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;-6.4274,-15.2213,0;3.4464,5.1306,0;6.5048,7.7085,0;7.9139,7.5884,0;7.0292,5.5348,0;-1.6648,-2.0563,0;-6.0872,-14.2809,0;-2.005,-2.9966,0;-5.7471,-13.3406,0;-2.3452,-3.937,0;-5.4069,-12.4002,0;-2.6854,-4.8774,0;-5.0667,-11.4599,0;-3.0256,-5.8177,0;-4.7265,-10.5195,0;-3.3658,-6.7581,0;-4.3863,-9.5792,0;-3.7059,-7.6984,0;-4.0461,-8.6388,0;4.8555,5.0105,0;5.6201,5.6549,0;4.0908,4.366,0;7.1493,6.9439,0;6.3847,6.2994,0;-1.9689,-.3511,0;-.3402,-.9404,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;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;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;-6.8976,-15.0512,0;-5.9573,-15.3914,0;-6.5975,-15.6915,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;6.1225,7.3863,0;6.8871,8.0308,0;6.1826,8.0908,0;7.5917,7.9707,0;8.2362,7.2061,0;8.2962,7.9107,0;7.4115,5.8571,0;6.6469,5.2126,0;7.3514,5.1525,0;-2.135,-1.8862,0;-1.1947,-2.2264,0;-5.6171,-14.451,0;-6.5574,-14.1109,0;-2.4752,-2.8266,0;-1.5348,-3.1667,0;-5.2769,-13.5107,0;-6.2172,-13.1705,0;-2.8154,-3.7669,0;-1.875,-4.1071,0;-4.9367,-12.5703,0;-5.8771,-12.2301,0;-3.1556,-4.7073,0;-2.2152,-5.0475,0;-4.5965,-11.63,0;-5.5369,-11.2898,0;-3.4958,-5.6476,0;-2.5554,-5.9878,0;-4.2563,-10.6896,0;-5.1967,-10.3494,0;-3.8359,-6.588,0;-2.8956,-6.9282,0;-3.9161,-9.7492,0;-4.8565,-9.4091,0;-4.1761,-7.5283,0;-3.2358,-7.8685,0;-3.576,-8.8089,0;-4.5163,-8.4687,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2978,6.0373,0;5.9423,5.2726,0;3.7085,4.0437,0;7.4716,6.5616,0;6.0625,6.6817,0;

Duplicates ChEBI187836

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187836.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187836.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187836.sdf

Formula	C₄₄H₈₀O₂
MW	641.11
InChIKey	XVIFXAAFEURGNL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	129
Rotat_Bonds	21
Unbranched_Chain	15
Chiral_Centers	10
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	16.44
logP	13.7468
PSA	26.3
MR	205.931
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.52339
PM7_Total_Energy_ev	-7079.93321
PM7_Electronic_Energy_ev	-94646.57358
PM7_Dipole_Debye	2.20976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.01
PM7_LUMO_Energy_ev	1.162
PM7_COSMO_Area_square_ang	678.46
PM7_COSMO_Volue_cubic_ang	949.11
PM7_Electron_Affinity_ev	-1.162
PM7_Ionization_Energy_ev	10.01
PM7_Energy_Gap_ev	11.172
PM7_Global_Hardness_ev	5.586
PM7_Global_Softness_ev	0.17901897601145722
PM7_Chemical_Potential_ev	-4.424
PM7_Electronigativity_ev	4.424
PM7_Back_Donation_Energy_ev	-1.3965
PM7_Electrophilicity_ev	1.7518596491228071
OPENEYE_Name	[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(1~{R},4~{R})-1,4,5-trimethylhexyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hexadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCC)OC1CCC2(C(C1)CCC3C2CCC4(C3CCC4C(C)CCC(C)C(C)C)C)C
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@H](C(C)C)C)C)C)C
InChI	1/C44H80O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h33-41H,8-32H2,1-7H3
InChI_3D	1S/C44H80O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h33-41H,8-32H2,1-7H3/t34-,35-,36+,37+,38+,39-,40+,41+,43+,44-/m1/s1
AuxInfo	1/0/N:21,23,24,25,22,19,20,27,29,31,33,35,37,39,38,36,34,32,30,28,26,41,40,2,3,6,4,7,5,9,8,10,43,44,42,11,16,12,15,13,14,1,17,18,45,46/E:(2,3)/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4;;s5;s7;;s2s10;s3;s4s12;s5s12;s6;s7s10;s9s11s14;s8s13s15;s17;s18;;;;;;s1;s21;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;;s40;s15s22s40;s23s24;s25s41s43;d1;s1s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;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;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;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;/rC:-1.3247,-1.1159,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;-6.4274,-15.2213,0;3.4464,5.1306,0;6.5048,7.7085,0;7.9139,7.5884,0;7.0292,5.5348,0;-1.6648,-2.0563,0;-6.0872,-14.2809,0;-2.005,-2.9966,0;-5.7471,-13.3406,0;-2.3452,-3.937,0;-5.4069,-12.4002,0;-2.6854,-4.8774,0;-5.0667,-11.4599,0;-3.0256,-5.8177,0;-4.7265,-10.5195,0;-3.3658,-6.7581,0;-4.3863,-9.5792,0;-3.7059,-7.6984,0;-4.0461,-8.6388,0;4.8555,5.0105,0;5.6201,5.6549,0;4.0908,4.366,0;7.1493,6.9439,0;6.3847,6.2994,0;-1.9689,-.3511,0;-.3402,-.9404,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;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;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;-6.8976,-15.0512,0;-5.9573,-15.3914,0;-6.5975,-15.6915,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;6.1225,7.3863,0;6.8871,8.0308,0;6.1826,8.0908,0;7.5917,7.9707,0;8.2362,7.2061,0;8.2962,7.9107,0;7.4115,5.8571,0;6.6469,5.2126,0;7.3514,5.1525,0;-2.135,-1.8862,0;-1.1947,-2.2264,0;-5.6171,-14.451,0;-6.5574,-14.1109,0;-2.4752,-2.8266,0;-1.5348,-3.1667,0;-5.2769,-13.5107,0;-6.2172,-13.1705,0;-2.8154,-3.7669,0;-1.875,-4.1071,0;-4.9367,-12.5703,0;-5.8771,-12.2301,0;-3.1556,-4.7073,0;-2.2152,-5.0475,0;-4.5965,-11.63,0;-5.5369,-11.2898,0;-3.4958,-5.6476,0;-2.5554,-5.9878,0;-4.2563,-10.6896,0;-5.1967,-10.3494,0;-3.8359,-6.588,0;-2.8956,-6.9282,0;-3.9161,-9.7492,0;-4.8565,-9.4091,0;-4.1761,-7.5283,0;-3.2358,-7.8685,0;-3.576,-8.8089,0;-4.5163,-8.4687,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2978,6.0373,0;5.9423,5.2726,0;3.7085,4.0437,0;7.4716,6.5616,0;6.0625,6.6817,0;
Duplicates	ChEBI187836
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187836.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187836.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187836.sdf