CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183133_s0 (97986)

Formula C₃₅H₆₀O₃

MW 528.86

InChIKey AHIYJXIRRHDLAB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 103

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 9.74

logP 8.0148

PSA 49.69

MR 159.784

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.36977

PM7_Total_Energy_ev -5995.89842

PM7_Electronic_Energy_ev -71906.77639

PM7_Dipole_Debye 2.22133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.74

PM7_LUMO_Energy_ev 1.747

PM7_COSMO_Area_square_ang 524.27

PM7_COSMO_Volue_cubic_ang 710.09

PM7_Electron_Affinity_ev -1.747

PM7_Ionization_Energy_ev 9.74

PM7_Energy_Gap_ev 11.487

PM7_Global_Hardness_ev 5.7435

PM7_Global_Softness_ev 0.1741098633237573

PM7_Chemical_Potential_ev -3.9965

PM7_Electronigativity_ev 3.9965

PM7_Back_Donation_Energy_ev -1.435875

PM7_Electrophilicity_ev 1.3904424349264386

OPENEYE_Name (2~{R},3~{S},4~{S})-2-[(3~{S})-3-[(3~{R},3~{a}~{S},5~{a}~{S},5~{b}~{S},7~{a}~{S},11~{a}~{S},11~{b}~{R},13~{a}~{R},13~{b}~{R})-5~{a},5~{b},8,8,11~{a},13~{b}-hexamethyl-1,2,3,3~{a},4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a}-hexadecahydrocyclopenta[a]chrysen-3-yl]butyl]tetrahydrofuran-3,4-diol

SMILES C1CC2(C3CCC4C5(CCC(C5CCC4(C3(CCC2C(C1)(C)C)C)C)C(C)CCC6C(C(CO6)O)O)C)C

Canonical_SMILES C[C@H]([C@H]1CC[C@@]2([C@H]1CC[C@]1([C@@H]2CC[C@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C)CC[C@H]1OC[C@@H]([C@@H]1O)O

InChI 1/C35H60O3/c1-22(9-10-26-30(37)25(36)21-38-26)23-13-18-32(4)24(23)14-19-34(6)28(32)11-12-29-33(5)17-8-16-31(2,3)27(33)15-20-35(29,34)7/h22-30,36-37H,8-21H2,1-7H3

InChI_3D 1S/C35H60O3/c1-22(9-10-26-30(37)25(36)21-38-26)23-13-18-32(4)24(23)14-19-34(6)28(32)11-12-29-33(5)17-8-16-31(2,3)27(33)15-20-35(29,34)7/h22-30,36-37H,8-21H2,1-7H3/t22-,23+,24-,25-,26+,27-,28+,29+,30-,32+,33-,34-,35-/m0/s1

AuxInfo 1/0/N:32,30,31,26,27,28,29,1,34,33,2,3,6,4,5,11,7,10,8,9,12,35,17,13,18,20,16,14,15,19,25,21,22,23,24,37,38,36/E:(2,3)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s1;s4;s5;s6;s1;;s4;s2;s3;s5;s6s13;s12;s18;s19;s10s13s14;s7s15s16;s8s14;s9s15s23;s11s16;s21;s22;s23;s24;s25;s25;;s20;s33;s17s32s34;s12s20;s18;s19;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s37;s38;/rC:2.5638,-9.1691,0;4.1971,-5.5178,0;3.7888,-6.4306,0;2.438,-3.0877,0;.8047,-6.739,0;4.9724,-2.4876,0;2.9721,-8.2563,0;2.0297,-4.0005,0;1.213,-5.8262,0;4.9706,-3.4876,0;1.5691,-9.2719,0;-.3065,.9518,0;3.4327,-2.9849,0;3.6107,-4.7078,0;2.7941,-6.5334,0;1.3911,-7.5491,0;4.0219,-2.1769,0;;1.0015,0,0;1.3133,.9518,0;4.0191,-3.7949,0;2.3858,-7.4463,0;2.616,-4.8105,0;2.2077,-5.7234,0;.9827,-8.4619,0;5.1878,-5.0975,0;1.9774,-8.3591,0;3.0244,-3.8977,0;1.7994,-6.6362,0;-.4664,-7.4808,0;-.2351,-9.7186,0;5.1448,.3334,0;2.9108,.2372,0;3.8236,-.1711,0;4.7364,-.5794,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;2.5281,-9.6679,0;3.0488,-9.2909,0;4.6111,-5.7981,0;4.5451,-5.1587,0;3.753,-6.9293,0;4.2737,-6.5524,0;2.4737,-2.589,0;1.953,-2.9659,0;.3906,-6.4587,0;.4567,-7.0981,0;5.4696,-2.5407,0;5.0772,-1.9987,0;3.3862,-8.5366,0;3.3201,-7.8972,0;1.6156,-3.7202,0;1.6817,-4.3596,0;1.2487,-5.3275,0;.7281,-5.7044,0;5.0738,-3.9768,0;5.468,-3.4362,0;1.1193,-9.4903,0;1.7061,-9.7528,0;-.7634,.7487,0;-.5571,1.3845,0;3.1834,-2.5514,0;3.4066,-5.1642,0;2.9982,-6.077,0;1.6842,-7.9541,0;3.5893,-1.9261,0;-.4893,-.1031,0;.9488,-.4972,0;1.5638,1.3845,0;4.8156,-5.4314,0;5.5599,-4.7635,0;5.5217,-5.4696,0;1.521,-8.1549,0;2.4339,-8.5633,0;1.7733,-8.8155,0;3.4808,-4.1019,0;2.5679,-3.6936,0;3.2285,-3.4413,0;1.343,-6.4321,0;2.2558,-6.8404,0;1.5952,-7.0926,0;-.1861,-7.0668,0;-.7467,-7.8948,0;-.8804,-7.2005,0;-.5942,-9.3707,0;.124,-10.0666,0;-.5831,-10.0777,0;5.6012,.1293,0;4.6883,.5376,0;5.3489,.7898,0;2.7066,-.2192,0;3.1149,.6937,0;3.6194,-.6275,0;4.0278,.2853,0;5.1929,-.7836,0;-.2234,-2.0341,0;2.1331,-.6853,0;

Duplicates ChEBI183133_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183133_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183133_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183133_s0.sdf

Formula	C₃₅H₆₀O₃
MW	528.86
InChIKey	AHIYJXIRRHDLAB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	103
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	9.74
logP	8.0148
PSA	49.69
MR	159.784
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.36977
PM7_Total_Energy_ev	-5995.89842
PM7_Electronic_Energy_ev	-71906.77639
PM7_Dipole_Debye	2.22133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.74
PM7_LUMO_Energy_ev	1.747
PM7_COSMO_Area_square_ang	524.27
PM7_COSMO_Volue_cubic_ang	710.09
PM7_Electron_Affinity_ev	-1.747
PM7_Ionization_Energy_ev	9.74
PM7_Energy_Gap_ev	11.487
PM7_Global_Hardness_ev	5.7435
PM7_Global_Softness_ev	0.1741098633237573
PM7_Chemical_Potential_ev	-3.9965
PM7_Electronigativity_ev	3.9965
PM7_Back_Donation_Energy_ev	-1.435875
PM7_Electrophilicity_ev	1.3904424349264386
OPENEYE_Name	(2~{R},3~{S},4~{S})-2-[(3~{S})-3-[(3~{R},3~{a}~{S},5~{a}~{S},5~{b}~{S},7~{a}~{S},11~{a}~{S},11~{b}~{R},13~{a}~{R},13~{b}~{R})-5~{a},5~{b},8,8,11~{a},13~{b}-hexamethyl-1,2,3,3~{a},4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a}-hexadecahydrocyclopenta[a]chrysen-3-yl]butyl]tetrahydrofuran-3,4-diol
SMILES	C1CC2(C3CCC4C5(CCC(C5CCC4(C3(CCC2C(C1)(C)C)C)C)C(C)CCC6C(C(CO6)O)O)C)C
Canonical_SMILES	C[C@H]([C@H]1CC[C@@]2([C@H]1CC[C@]1([C@@H]2CC[C@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C)CC[C@H]1OC[C@@H]([C@@H]1O)O
InChI	1/C35H60O3/c1-22(9-10-26-30(37)25(36)21-38-26)23-13-18-32(4)24(23)14-19-34(6)28(32)11-12-29-33(5)17-8-16-31(2,3)27(33)15-20-35(29,34)7/h22-30,36-37H,8-21H2,1-7H3
InChI_3D	1S/C35H60O3/c1-22(9-10-26-30(37)25(36)21-38-26)23-13-18-32(4)24(23)14-19-34(6)28(32)11-12-29-33(5)17-8-16-31(2,3)27(33)15-20-35(29,34)7/h22-30,36-37H,8-21H2,1-7H3/t22-,23+,24-,25-,26+,27-,28+,29+,30-,32+,33-,34-,35-/m0/s1
AuxInfo	1/0/N:32,30,31,26,27,28,29,1,34,33,2,3,6,4,5,11,7,10,8,9,12,35,17,13,18,20,16,14,15,19,25,21,22,23,24,37,38,36/E:(2,3)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s1;s4;s5;s6;s1;;s4;s2;s3;s5;s6s13;s12;s18;s19;s10s13s14;s7s15s16;s8s14;s9s15s23;s11s16;s21;s22;s23;s24;s25;s25;;s20;s33;s17s32s34;s12s20;s18;s19;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s37;s38;/rC:2.5638,-9.1691,0;4.1971,-5.5178,0;3.7888,-6.4306,0;2.438,-3.0877,0;.8047,-6.739,0;4.9724,-2.4876,0;2.9721,-8.2563,0;2.0297,-4.0005,0;1.213,-5.8262,0;4.9706,-3.4876,0;1.5691,-9.2719,0;-.3065,.9518,0;3.4327,-2.9849,0;3.6107,-4.7078,0;2.7941,-6.5334,0;1.3911,-7.5491,0;4.0219,-2.1769,0;;1.0015,0,0;1.3133,.9518,0;4.0191,-3.7949,0;2.3858,-7.4463,0;2.616,-4.8105,0;2.2077,-5.7234,0;.9827,-8.4619,0;5.1878,-5.0975,0;1.9774,-8.3591,0;3.0244,-3.8977,0;1.7994,-6.6362,0;-.4664,-7.4808,0;-.2351,-9.7186,0;5.1448,.3334,0;2.9108,.2372,0;3.8236,-.1711,0;4.7364,-.5794,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;2.5281,-9.6679,0;3.0488,-9.2909,0;4.6111,-5.7981,0;4.5451,-5.1587,0;3.753,-6.9293,0;4.2737,-6.5524,0;2.4737,-2.589,0;1.953,-2.9659,0;.3906,-6.4587,0;.4567,-7.0981,0;5.4696,-2.5407,0;5.0772,-1.9987,0;3.3862,-8.5366,0;3.3201,-7.8972,0;1.6156,-3.7202,0;1.6817,-4.3596,0;1.2487,-5.3275,0;.7281,-5.7044,0;5.0738,-3.9768,0;5.468,-3.4362,0;1.1193,-9.4903,0;1.7061,-9.7528,0;-.7634,.7487,0;-.5571,1.3845,0;3.1834,-2.5514,0;3.4066,-5.1642,0;2.9982,-6.077,0;1.6842,-7.9541,0;3.5893,-1.9261,0;-.4893,-.1031,0;.9488,-.4972,0;1.5638,1.3845,0;4.8156,-5.4314,0;5.5599,-4.7635,0;5.5217,-5.4696,0;1.521,-8.1549,0;2.4339,-8.5633,0;1.7733,-8.8155,0;3.4808,-4.1019,0;2.5679,-3.6936,0;3.2285,-3.4413,0;1.343,-6.4321,0;2.2558,-6.8404,0;1.5952,-7.0926,0;-.1861,-7.0668,0;-.7467,-7.8948,0;-.8804,-7.2005,0;-.5942,-9.3707,0;.124,-10.0666,0;-.5831,-10.0777,0;5.6012,.1293,0;4.6883,.5376,0;5.3489,.7898,0;2.7066,-.2192,0;3.1149,.6937,0;3.6194,-.6275,0;4.0278,.2853,0;5.1929,-.7836,0;-.2234,-2.0341,0;2.1331,-.6853,0;
Duplicates	ChEBI183133_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183133_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183133_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183133_s0.sdf