CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17551_s0 (6462)

Formula C₄₃H₇₄O₇

MW 703.05

InChIKey GLFFUXFTPFZULM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 50

Number_Rings 4

Number_Bonds 127

Rotat_Bonds 25

Unbranched_Chain 15

Chiral_Centers 10

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 9.67

logP 8.7713

PSA 124.29

MR 205.573

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -427.11596

PM7_Total_Energy_ev -8351.41406

PM7_Electronic_Energy_ev -106201.22334

PM7_Dipole_Debye 2.78712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.968

PM7_LUMO_Energy_ev -0.449

PM7_COSMO_Area_square_ang 724.28

PM7_COSMO_Volue_cubic_ang 969.12

PM7_Electron_Affinity_ev 0.449

PM7_Ionization_Energy_ev 9.968

PM7_Energy_Gap_ev 9.519

PM7_Global_Hardness_ev 4.7595

PM7_Global_Softness_ev 0.21010610358230908

PM7_Chemical_Potential_ev -5.2085

PM7_Electronigativity_ev 5.2085

PM7_Back_Donation_Energy_ev -1.189875

PM7_Electrophilicity_ev 2.8499288002941485

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

SMILES C1=C2C(CCC3(C2(CCC3C(C)C(CCC(C)(C)O)O)O)C)C4(CC(C(CC4C1=O)OC(=O)CCCCCCCCCCCCCCC)O)C

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H]2C(=O)C=C3[C@@H]([C@]2(C[C@@H]1O)C)CC[C@@]1([C@]3(O)CC[C@@H]1[C@@H]([C@@H](CCC(O)(C)C)O)C)C

InChI 1/C43H74O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39(47)50-38-28-34-36(45)27-33-32(41(34,5)29-37(38)46)21-25-42(6)31(22-26-43(33,42)49)30(2)35(44)23-24-40(3,4)48/h27,30-32,34-35,37-38,44,46,48-49H,7-26,28-29H2,1-6H3

InChI_3D 1S/C43H74O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39(47)50-38-28-34-36(45)27-33-32(41(34,5)29-37(38)46)21-25-42(6)31(22-26-43(33,42)49)30(2)35(44)23-24-40(3,4)48/h27,30-32,34-35,37-38,44,46,48-49H,7-26,28-29H2,1-6H3/t30-,31+,32-,34-,35+,37-,38+,41+,42-,43-/m0/s1

AuxInfo 1/0/N:21,22,23,24,20,19,26,28,30,32,34,36,38,37,35,33,31,29,27,25,5,6,39,40,8,7,1,9,10,41,13,11,2,12,42,3,15,14,4,43,18,17,16,48,44,46,45,49,47,50/E:(3,4)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s5;;;s2s5;s3s9;s6;s9;s10s14;s2s7;s8s13s16;s10s11s12;s17;s18;;;;;s4;s21;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36s37;;s39;s13s22;s39s41;s23s24s40;d3;d4;s15;s16;s42;s43;s4s14;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;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;s38;s39;s39;s40;s40;s41;s42;s46;s47;s48;s49;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;-1.3247,-1.1159,0;2.5967,2.5196,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4743,3.0237,0;.8679,-.4977,0;.8679,1.5135,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;0,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;-6.4274,-15.2213,0;3.4464,5.1306,0;6.5048,7.7085,0;7.9139,7.5884,0;-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;5.6201,5.655,0;6.3847,6.2994,0;4.0908,4.366,0;4.8555,5.0105,0;7.1493,6.9439,0;2.6036,-1.4989,0;-1.9689,-.3511,0;-1.7228,.6983,0;4.605,.5421,0;4.211,5.7751,0;7.7938,6.1793,0;-.3402,-.9404,0;3.9075,-.2483,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;-.1728,1.4748,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;2.8521,.9427,0;3.0376,.2604,0;2.3553,.0749,0;-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;-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;5.2978,6.0373,0;5.9423,5.2726,0;6.0624,6.6817,0;6.7069,5.9171,0;3.7085,4.0437,0;5.1777,4.6282,0;-2.045,1.0807,0;5.0878,.4119,0;4.3809,6.2453,0;8.286,6.2672,0;

Duplicates ChEBI17551_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17551_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17551_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17551_s0.sdf

Formula	C₄₃H₇₄O₇
MW	703.05
InChIKey	GLFFUXFTPFZULM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	50
Number_Rings	4
Number_Bonds	127
Rotat_Bonds	25
Unbranched_Chain	15
Chiral_Centers	10
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	9.67
logP	8.7713
PSA	124.29
MR	205.573
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-427.11596
PM7_Total_Energy_ev	-8351.41406
PM7_Electronic_Energy_ev	-106201.22334
PM7_Dipole_Debye	2.78712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.968
PM7_LUMO_Energy_ev	-0.449
PM7_COSMO_Area_square_ang	724.28
PM7_COSMO_Volue_cubic_ang	969.12
PM7_Electron_Affinity_ev	0.449
PM7_Ionization_Energy_ev	9.968
PM7_Energy_Gap_ev	9.519
PM7_Global_Hardness_ev	4.7595
PM7_Global_Softness_ev	0.21010610358230908
PM7_Chemical_Potential_ev	-5.2085
PM7_Electronigativity_ev	5.2085
PM7_Back_Donation_Energy_ev	-1.189875
PM7_Electrophilicity_ev	2.8499288002941485
OPENEYE_Name	[(2~{S},3~{R},5~{R},9~{R},10~{R},13~{S},14~{R},17~{R})-17-[(1~{S},2~{R})-2,5-dihydroxy-1,5-dimethyl-hexyl]-2,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hexadecanoate
SMILES	C1=C2C(CCC3(C2(CCC3C(C)C(CCC(C)(C)O)O)O)C)C4(CC(C(CC4C1=O)OC(=O)CCCCCCCCCCCCCCC)O)C
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H]2C(=O)C=C3[C@@H]([C@]2(C[C@@H]1O)C)CC[C@@]1([C@]3(O)CC[C@@H]1[C@@H]([C@@H](CCC(O)(C)C)O)C)C
InChI	1/C43H74O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39(47)50-38-28-34-36(45)27-33-32(41(34,5)29-37(38)46)21-25-42(6)31(22-26-43(33,42)49)30(2)35(44)23-24-40(3,4)48/h27,30-32,34-35,37-38,44,46,48-49H,7-26,28-29H2,1-6H3
InChI_3D	1S/C43H74O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39(47)50-38-28-34-36(45)27-33-32(41(34,5)29-37(38)46)21-25-42(6)31(22-26-43(33,42)49)30(2)35(44)23-24-40(3,4)48/h27,30-32,34-35,37-38,44,46,48-49H,7-26,28-29H2,1-6H3/t30-,31+,32-,34-,35+,37-,38+,41+,42-,43-/m0/s1
AuxInfo	1/0/N:21,22,23,24,20,19,26,28,30,32,34,36,38,37,35,33,31,29,27,25,5,6,39,40,8,7,1,9,10,41,13,11,2,12,42,3,15,14,4,43,18,17,16,48,44,46,45,49,47,50/E:(3,4)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s5;;;s2s5;s3s9;s6;s9;s10s14;s2s7;s8s13s16;s10s11s12;s17;s18;;;;;s4;s21;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36s37;;s39;s13s22;s39s41;s23s24s40;d3;d4;s15;s16;s42;s43;s4s14;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;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;s38;s39;s39;s40;s40;s41;s42;s46;s47;s48;s49;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;-1.3247,-1.1159,0;2.5967,2.5196,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4743,3.0237,0;.8679,-.4977,0;.8679,1.5135,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;0,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;-6.4274,-15.2213,0;3.4464,5.1306,0;6.5048,7.7085,0;7.9139,7.5884,0;-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;5.6201,5.655,0;6.3847,6.2994,0;4.0908,4.366,0;4.8555,5.0105,0;7.1493,6.9439,0;2.6036,-1.4989,0;-1.9689,-.3511,0;-1.7228,.6983,0;4.605,.5421,0;4.211,5.7751,0;7.7938,6.1793,0;-.3402,-.9404,0;3.9075,-.2483,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;-.1728,1.4748,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;2.8521,.9427,0;3.0376,.2604,0;2.3553,.0749,0;-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;-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;5.2978,6.0373,0;5.9423,5.2726,0;6.0624,6.6817,0;6.7069,5.9171,0;3.7085,4.0437,0;5.1777,4.6282,0;-2.045,1.0807,0;5.0878,.4119,0;4.3809,6.2453,0;8.286,6.2672,0;
Duplicates	ChEBI17551_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17551_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17551_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17551_s0.sdf