CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188016 (102376)

Formula C₃₁H₅₄O₅

MW 506.76

InChIKey DPFVGAAKUUYVQT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 92

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 5

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 4.49

logP 5.4307

PSA 101.15

MR 149.466

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.49578

PM7_Total_Energy_ev -6015.50321

PM7_Electronic_Energy_ev -62599.667

PM7_Dipole_Debye 3.60675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.489

PM7_LUMO_Energy_ev 0.377

PM7_COSMO_Area_square_ang 560.35

PM7_COSMO_Volue_cubic_ang 682.83

PM7_Electron_Affinity_ev -0.377

PM7_Ionization_Energy_ev 8.489

PM7_Energy_Gap_ev 8.866

PM7_Global_Hardness_ev 4.433

PM7_Global_Softness_ev 0.22558087074216107

PM7_Chemical_Potential_ev -4.056

PM7_Electronigativity_ev 4.056

PM7_Back_Donation_Energy_ev -1.10825

PM7_Electrophilicity_ev 1.8555307917888564

OPENEYE_Name (3~{R},6~{R})-6-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-4-[2-[(3~{R},5~{R})-3,5-dihydroxycyclohexylidene]ethylidene]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-2,10-dimethyl-undecane-2,3,10-triol

SMILES C1(=CC=C2CCCC3(C2CCC3C(CCCC(C)(C)O)CCC(C(C)(C)O)O)C)CC(CC(C1)O)O

Canonical_SMILES O[C@H]1C[C@H](O)C/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@H](C(O)(C)C)O)CCCC(O)(C)C)C)/C1

InChI 1/C31H54O5/c1-29(2,35)16-6-8-23(12-15-28(34)30(3,4)36)27-14-13-26-22(9-7-17-31(26,27)5)11-10-21-18-24(32)20-25(33)19-21/h10-11,23-28,32-36H,6-9,12-20H2,1-5H3

InChI_3D 1S/C31H54O5/c1-29(2,35)16-6-8-23(12-15-28(34)30(3,4)36)27-14-13-26-22(9-7-17-31(26,27)5)11-10-21-18-24(32)20-25(33)19-21/h10-11,23-28,32-36H,6-9,12-20H2,1-5H3/b22-11+/t23-,24-,25-,26+,27-,28-,31+/m1/s1

AuxInfo 1/0/N:19,20,21,22,18,23,8,24,7,3,4,25,9,10,26,27,11,5,6,12,1,2,28,15,16,13,14,29,30,31,17,32,33,34,35,36/E:(1,2)(3,4)(18,19)(24,25)(32,33)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;w2s3;s1;s1;s2;s7;;s9;s8;;s2s9;s10;s5s12;s6s12;s11s13s14;s17;;;;;;s23;;s25;s23;s14s24s25;s26;s19s20s27;s21s22s29;s15;s16;s29;s30;s31;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s32;s33;s34;s35;s36;/rC:1.7326,-2.9984,0;.868,-.4979,0;1.7332,-1.9984,0;.8674,-1.4979,0;2.5998,-3.4964,0;.8648,-3.4954,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.7315,-5.0088,0;1.736,-.0013,0;2.6938,1.3168,0;2.5993,-4.5016,0;.8643,-4.5006,0;1.736,1.0058,0;2.545,.4179,0;5.2298,5.4558,0;6.5501,4.9488,0;-1.065,4.843,0;-.558,6.1632,0;3.8093,3.7289,0;2.8957,3.3222,0;1.0686,2.5089,0;.6619,3.4225,0;4.7229,4.1355,0;1.9822,2.9156,0;.2553,4.3361,0;5.6365,4.5422,0;-.1514,5.2497,0;4.3223,-4.1953,0;.2583,-6.1424,0;1.1688,4.7427,0;6.0431,3.6286,0;.7622,5.6563,0;2.1663,-1.7486,0;.4343,-1.7477,0;2.7702,-3.0263,0;3.0923,-3.583,0;.3723,-3.5815,0;.695,-3.0251,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;2.0534,-5.3914,0;1.4091,-5.391,0;1.3035,.2496,0;3.1268,1.5668,0;2.7719,-4.9708,0;.3721,-4.4125,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;5.6866,5.6591,0;4.773,5.2524,0;5.0265,5.9126,0;6.3467,5.4056,0;6.7534,4.4921,0;7.0069,5.1522,0;-.8616,4.3862,0;-1.2683,5.2998,0;-1.5218,4.6397,0;-.1013,6.3666,0;-1.0148,5.9599,0;-.7614,6.62,0;4.0126,3.2721,0;3.606,4.1857,0;2.6924,3.779,0;3.0991,2.8654,0;.6118,2.3056,0;1.2719,2.0521,0;.2051,3.2192,0;1.1187,3.6258,0;4.5196,4.5923,0;4.9262,3.6787,0;1.7788,3.3724,0;-.2015,4.1327,0;4.6442,-4.5778,0;-.2344,-6.227,0;1.5733,4.4488,0;6.5404,3.5763,0;.8145,6.1536,0;

Duplicates ChEBI188016;ChEBI188107

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188016.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188016.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188016.sdf

Formula	C₃₁H₅₄O₅
MW	506.76
InChIKey	DPFVGAAKUUYVQT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	92
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	5
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	4.49
logP	5.4307
PSA	101.15
MR	149.466
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.49578
PM7_Total_Energy_ev	-6015.50321
PM7_Electronic_Energy_ev	-62599.667
PM7_Dipole_Debye	3.60675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.489
PM7_LUMO_Energy_ev	0.377
PM7_COSMO_Area_square_ang	560.35
PM7_COSMO_Volue_cubic_ang	682.83
PM7_Electron_Affinity_ev	-0.377
PM7_Ionization_Energy_ev	8.489
PM7_Energy_Gap_ev	8.866
PM7_Global_Hardness_ev	4.433
PM7_Global_Softness_ev	0.22558087074216107
PM7_Chemical_Potential_ev	-4.056
PM7_Electronigativity_ev	4.056
PM7_Back_Donation_Energy_ev	-1.10825
PM7_Electrophilicity_ev	1.8555307917888564
OPENEYE_Name	(3~{R},6~{R})-6-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-4-[2-[(3~{R},5~{R})-3,5-dihydroxycyclohexylidene]ethylidene]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-2,10-dimethyl-undecane-2,3,10-triol
SMILES	C1(=CC=C2CCCC3(C2CCC3C(CCCC(C)(C)O)CCC(C(C)(C)O)O)C)CC(CC(C1)O)O
Canonical_SMILES	O[C@H]1C[C@H](O)C/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@H](C(O)(C)C)O)CCCC(O)(C)C)C)/C1
InChI	1/C31H54O5/c1-29(2,35)16-6-8-23(12-15-28(34)30(3,4)36)27-14-13-26-22(9-7-17-31(26,27)5)11-10-21-18-24(32)20-25(33)19-21/h10-11,23-28,32-36H,6-9,12-20H2,1-5H3
InChI_3D	1S/C31H54O5/c1-29(2,35)16-6-8-23(12-15-28(34)30(3,4)36)27-14-13-26-22(9-7-17-31(26,27)5)11-10-21-18-24(32)20-25(33)19-21/h10-11,23-28,32-36H,6-9,12-20H2,1-5H3/b22-11+/t23-,24-,25-,26+,27-,28-,31+/m1/s1
AuxInfo	1/0/N:19,20,21,22,18,23,8,24,7,3,4,25,9,10,26,27,11,5,6,12,1,2,28,15,16,13,14,29,30,31,17,32,33,34,35,36/E:(1,2)(3,4)(18,19)(24,25)(32,33)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;w2s3;s1;s1;s2;s7;;s9;s8;;s2s9;s10;s5s12;s6s12;s11s13s14;s17;;;;;;s23;;s25;s23;s14s24s25;s26;s19s20s27;s21s22s29;s15;s16;s29;s30;s31;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s32;s33;s34;s35;s36;/rC:1.7326,-2.9984,0;.868,-.4979,0;1.7332,-1.9984,0;.8674,-1.4979,0;2.5998,-3.4964,0;.8648,-3.4954,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.7315,-5.0088,0;1.736,-.0013,0;2.6938,1.3168,0;2.5993,-4.5016,0;.8643,-4.5006,0;1.736,1.0058,0;2.545,.4179,0;5.2298,5.4558,0;6.5501,4.9488,0;-1.065,4.843,0;-.558,6.1632,0;3.8093,3.7289,0;2.8957,3.3222,0;1.0686,2.5089,0;.6619,3.4225,0;4.7229,4.1355,0;1.9822,2.9156,0;.2553,4.3361,0;5.6365,4.5422,0;-.1514,5.2497,0;4.3223,-4.1953,0;.2583,-6.1424,0;1.1688,4.7427,0;6.0431,3.6286,0;.7622,5.6563,0;2.1663,-1.7486,0;.4343,-1.7477,0;2.7702,-3.0263,0;3.0923,-3.583,0;.3723,-3.5815,0;.695,-3.0251,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;2.0534,-5.3914,0;1.4091,-5.391,0;1.3035,.2496,0;3.1268,1.5668,0;2.7719,-4.9708,0;.3721,-4.4125,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;5.6866,5.6591,0;4.773,5.2524,0;5.0265,5.9126,0;6.3467,5.4056,0;6.7534,4.4921,0;7.0069,5.1522,0;-.8616,4.3862,0;-1.2683,5.2998,0;-1.5218,4.6397,0;-.1013,6.3666,0;-1.0148,5.9599,0;-.7614,6.62,0;4.0126,3.2721,0;3.606,4.1857,0;2.6924,3.779,0;3.0991,2.8654,0;.6118,2.3056,0;1.2719,2.0521,0;.2051,3.2192,0;1.1187,3.6258,0;4.5196,4.5923,0;4.9262,3.6787,0;1.7788,3.3724,0;-.2015,4.1327,0;4.6442,-4.5778,0;-.2344,-6.227,0;1.5733,4.4488,0;6.5404,3.5763,0;.8145,6.1536,0;
Duplicates	ChEBI188016;ChEBI188107
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188016.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188016.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188016.sdf