CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187966 (102330)

Formula C₃₁H₅₂O₅

MW 504.75

InChIKey IWGVBEGLKWWMLK-NYHPVJMNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 90

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 6

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 4.73

logP 6.0855

PSA 79.15

MR 148.8

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.29525

PM7_Total_Energy_ev -5986.89279

PM7_Electronic_Energy_ev -59137.29153

PM7_Dipole_Debye 2.83261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.437

PM7_LUMO_Energy_ev 0.463

PM7_COSMO_Area_square_ang 567.08

PM7_COSMO_Volue_cubic_ang 692.17

PM7_Electron_Affinity_ev -0.463

PM7_Ionization_Energy_ev 8.437

PM7_Energy_Gap_ev 8.9

PM7_Global_Hardness_ev 4.45

PM7_Global_Softness_ev 0.2247191011235955

PM7_Chemical_Potential_ev -3.987

PM7_Electronigativity_ev 3.987

PM7_Back_Donation_Energy_ev -1.1125

PM7_Electrophilicity_ev 1.786086404494382

OPENEYE_Name (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R})-5-hydroxy-1,5-dimethyl-hexyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol

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

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

InChI 1/C31H52O5/c1-22(9-6-16-30(2,3)34)26-14-15-27-24(10-7-17-31(26,27)4)13-12-23-19-28(32)25(29(33)20-23)11-8-18-36-21-35-5/h11-13,22,26-29,32-34H,6-10,14-21H2,1-5H3/b23-12-,24-13?,25-11+

InChI_3D 1S/C31H52O5/c1-22(9-6-16-30(2,3)34)26-14-15-27-24(10-7-17-31(26,27)4)13-12-23-19-28(32)25(29(33)20-23)11-8-18-36-21-35-5/h11-13,22,26-29,32-34H,6-10,14-21H2,1-5H3/b23-12-,24-13+,25-11-/t22-,26-,27+,28-,29-,31-/m1/s1

AuxInfo 1/0/N:20,21,22,19,23,25,10,24,26,9,6,4,5,12,11,27,13,28,7,8,29,30,1,2,3,17,14,15,16,31,18,32,33,34,35,36/E:(2,3)(19,20)(28,29)(32,33)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2s4;d3;s1;s1;s2;s9;;s11;s10;s2s11;s3s7;s3s8;s12;s13s14s17;s18;;;;;s6;;s25;s25;s24;;s17s20s26;s21s22s27;s15;s16;s31;s23s29;s28s29;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s33;s34;/rC:1.7326,-2.9984,0;.868,-.4979,0;1.7315,-5.0088,0;1.7332,-1.9984,0;.8674,-1.4979,0;1.7309,-6.0088,0;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;1.736,-.0013,0;2.5993,-4.5016,0;.8643,-4.5006,0;2.6938,1.3168,0;1.736,1.0058,0;2.545,.4179,0;2.8957,3.3222,0;1.2691,6.9766,0;-.0511,7.4835,0;6.9254,-9.0117,0;2.5967,-6.5093,0;1.1688,4.7427,0;1.5755,3.8291,0;.7622,5.6563,0;3.4624,-7.0098,0;5.1939,-8.0107,0;1.9822,2.9156,0;.3555,6.5699,0;4.3223,-4.1953,0;.518,-5.4387,0;-.558,6.1632,0;6.0596,-8.5112,0;4.3281,-7.5103,0;2.1663,-1.7486,0;.4343,-1.7477,0;1.2978,-6.2585,0;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;1.3035,.2496,0;2.7719,-4.9708,0;.3721,-4.4125,0;3.1268,1.5668,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;1.4724,6.5198,0;1.0658,7.4333,0;1.7259,7.1799,0;.4057,7.6868,0;-.5079,7.2801,0;-.2545,7.9403,0;7.1756,-8.5788,0;6.6751,-9.4446,0;7.3583,-9.262,0;2.8469,-6.0764,0;2.3464,-6.9421,0;.7121,4.5394,0;1.6256,4.9461,0;2.0323,4.0325,0;1.1187,3.6258,0;.3054,5.453,0;1.219,5.8596,0;3.7126,-6.5769,0;3.2122,-7.4426,0;4.9436,-8.4436,0;5.4441,-7.5779,0;1.5254,2.7122,0;4.6442,-4.5778,0;.0252,-5.5234,0;-.9625,6.4572,0;

Duplicates ChEBI187966

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187966.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187966.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187966.sdf

Formula	C₃₁H₅₂O₅
MW	504.75
InChIKey	IWGVBEGLKWWMLK-NYHPVJMNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	90
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	6
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	4.73
logP	6.0855
PSA	79.15
MR	148.8
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.29525
PM7_Total_Energy_ev	-5986.89279
PM7_Electronic_Energy_ev	-59137.29153
PM7_Dipole_Debye	2.83261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.437
PM7_LUMO_Energy_ev	0.463
PM7_COSMO_Area_square_ang	567.08
PM7_COSMO_Volue_cubic_ang	692.17
PM7_Electron_Affinity_ev	-0.463
PM7_Ionization_Energy_ev	8.437
PM7_Energy_Gap_ev	8.9
PM7_Global_Hardness_ev	4.45
PM7_Global_Softness_ev	0.2247191011235955
PM7_Chemical_Potential_ev	-3.987
PM7_Electronigativity_ev	3.987
PM7_Back_Donation_Energy_ev	-1.1125
PM7_Electrophilicity_ev	1.786086404494382
OPENEYE_Name	(1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R})-5-hydroxy-1,5-dimethyl-hexyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol
SMILES	C1(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)(C)O)C)CC(C(=CCCOCOC)C(C1)O)O
Canonical_SMILES	COCOCC/C=C/1[C@H](O)C/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)/C[C@H]1O
InChI	1/C31H52O5/c1-22(9-6-16-30(2,3)34)26-14-15-27-24(10-7-17-31(26,27)4)13-12-23-19-28(32)25(29(33)20-23)11-8-18-36-21-35-5/h11-13,22,26-29,32-34H,6-10,14-21H2,1-5H3/b23-12-,24-13?,25-11+
InChI_3D	1S/C31H52O5/c1-22(9-6-16-30(2,3)34)26-14-15-27-24(10-7-17-31(26,27)4)13-12-23-19-28(32)25(29(33)20-23)11-8-18-36-21-35-5/h11-13,22,26-29,32-34H,6-10,14-21H2,1-5H3/b23-12-,24-13+,25-11-/t22-,26-,27+,28-,29-,31-/m1/s1
AuxInfo	1/0/N:20,21,22,19,23,25,10,24,26,9,6,4,5,12,11,27,13,28,7,8,29,30,1,2,3,17,14,15,16,31,18,32,33,34,35,36/E:(2,3)(19,20)(28,29)(32,33)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2s4;d3;s1;s1;s2;s9;;s11;s10;s2s11;s3s7;s3s8;s12;s13s14s17;s18;;;;;s6;;s25;s25;s24;;s17s20s26;s21s22s27;s15;s16;s31;s23s29;s28s29;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s33;s34;/rC:1.7326,-2.9984,0;.868,-.4979,0;1.7315,-5.0088,0;1.7332,-1.9984,0;.8674,-1.4979,0;1.7309,-6.0088,0;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;1.736,-.0013,0;2.5993,-4.5016,0;.8643,-4.5006,0;2.6938,1.3168,0;1.736,1.0058,0;2.545,.4179,0;2.8957,3.3222,0;1.2691,6.9766,0;-.0511,7.4835,0;6.9254,-9.0117,0;2.5967,-6.5093,0;1.1688,4.7427,0;1.5755,3.8291,0;.7622,5.6563,0;3.4624,-7.0098,0;5.1939,-8.0107,0;1.9822,2.9156,0;.3555,6.5699,0;4.3223,-4.1953,0;.518,-5.4387,0;-.558,6.1632,0;6.0596,-8.5112,0;4.3281,-7.5103,0;2.1663,-1.7486,0;.4343,-1.7477,0;1.2978,-6.2585,0;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;1.3035,.2496,0;2.7719,-4.9708,0;.3721,-4.4125,0;3.1268,1.5668,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;1.4724,6.5198,0;1.0658,7.4333,0;1.7259,7.1799,0;.4057,7.6868,0;-.5079,7.2801,0;-.2545,7.9403,0;7.1756,-8.5788,0;6.6751,-9.4446,0;7.3583,-9.262,0;2.8469,-6.0764,0;2.3464,-6.9421,0;.7121,4.5394,0;1.6256,4.9461,0;2.0323,4.0325,0;1.1187,3.6258,0;.3054,5.453,0;1.219,5.8596,0;3.7126,-6.5769,0;3.2122,-7.4426,0;4.9436,-8.4436,0;5.4441,-7.5779,0;1.5254,2.7122,0;4.6442,-4.5778,0;.0252,-5.5234,0;-.9625,6.4572,0;
Duplicates	ChEBI187966
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187966.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187966.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187966.sdf