CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188417_s0 (102746)

Formula C₂₁H₃₆O₅

MW 368.51

InChIKey QKXSRJAHTPTJNG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 7

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 0

XLogP3 0

XLogP 2.49

logP 2.9159

PSA 79.15

MR 101.678

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.87042

PM7_Total_Energy_ev -4543.18414

PM7_Electronic_Energy_ev -41731.99076

PM7_Dipole_Debye 2.77084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.905

PM7_LUMO_Energy_ev 1.346

PM7_COSMO_Area_square_ang 379.02

PM7_COSMO_Volue_cubic_ang 477.6

PM7_Electron_Affinity_ev -1.346

PM7_Ionization_Energy_ev 8.905

PM7_Energy_Gap_ev 10.251

PM7_Global_Hardness_ev 5.1255

PM7_Global_Softness_ev 0.195102916788606

PM7_Chemical_Potential_ev -3.7795

PM7_Electronigativity_ev 3.7795

PM7_Back_Donation_Energy_ev -1.281375

PM7_Electrophilicity_ev 1.3934855379962932

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{S})-2-[1-[(2~{S},4~{a}~{S})-4~{a},8-dimethyl-2,3,4,5,6,7-hexahydro-1~{H}-naphthalen-2-yl]-1-methyl-ethoxy]-6-methyl-tetrahydropyran-3,4,5-triol

SMILES C12=C(CCCC1(CCC(C2)C(C)(C)OC3C(C(C(C(O3)C)O)O)O)C)C

Canonical_SMILES O[C@@H]1[C@H](O[C@H]([C@@H]([C@@H]1O)O)C)OC([C@H]1CC[C@]2(C(=C(C)CCC2)C1)C)(C)C

InChI 1/C21H36O5/c1-12-7-6-9-21(5)10-8-14(11-15(12)21)20(3,4)26-19-18(24)17(23)16(22)13(2)25-19/h13-14,16-19,22-24H,6-11H2,1-5H3

InChI_3D 1S/C21H36O5/c1-12-7-6-9-21(5)10-8-14(11-15(12)21)20(3,4)26-19-18(24)17(23)16(22)13(2)25-19/h13-14,16-19,22-24H,6-11H2,1-5H3/t13-,14-,16-,17-,18-,19+,21-/m0/s1

AuxInfo 1/0/N:16,17,19,20,18,5,4,6,7,8,3,2,13,9,1,11,10,12,14,21,15,24,23,25,22,26/E:(3,4)/rA:62cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;;s5;s6;s3s6;;s10;s10;s11;s12;s1s7s8;s2;s13;s15;;;s9s19s20;s13s14;s10;s11;s12;s14s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;s25;/rC:2.7333,7.435,0;3.3772,8.2023,0;3.0707,6.4937,0;3.041,9.1447,0;2.0512,9.3229,0;1.4337,5.9047,0;1.3977,8.5587,0;1.0917,6.8526,0;2.4232,5.7252,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7437,7.6145,0;4.3614,8.0254,0;-1.4725,3.1448,0;2.0789,6.6724,0;2.7566,3.7374,0;.8799,4.4288,0;1.8182,4.0831,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.4725,3.1448,0;3.3909,6.1097,0;3.5047,6.742,0;3.5339,9.2288,0;3.0433,9.6447,0;2.2248,9.7917,0;1.6201,9.5761,0;.9409,5.8196,0;1.4316,5.4047,0;1.0784,8.9434,0;.9643,8.3094,0;.7731,7.238,0;.6574,6.6048,0;2.8555,5.4739,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.273,7.5333,0;4.4498,8.5176,0;4.8535,7.937,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;1.6078,6.5048,0;2.5499,6.8399,0;2.2465,6.2013,0;2.5837,3.2683,0;2.9294,4.2066,0;3.2257,3.5646,0;.707,3.9597,0;1.0527,4.898,0;.4107,4.6017,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;

Duplicates ChEBI188417_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188417_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188417_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188417_s0.sdf

Formula	C₂₁H₃₆O₅
MW	368.51
InChIKey	QKXSRJAHTPTJNG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	7
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	0
XLogP3	0
XLogP	2.49
logP	2.9159
PSA	79.15
MR	101.678
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.87042
PM7_Total_Energy_ev	-4543.18414
PM7_Electronic_Energy_ev	-41731.99076
PM7_Dipole_Debye	2.77084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.905
PM7_LUMO_Energy_ev	1.346
PM7_COSMO_Area_square_ang	379.02
PM7_COSMO_Volue_cubic_ang	477.6
PM7_Electron_Affinity_ev	-1.346
PM7_Ionization_Energy_ev	8.905
PM7_Energy_Gap_ev	10.251
PM7_Global_Hardness_ev	5.1255
PM7_Global_Softness_ev	0.195102916788606
PM7_Chemical_Potential_ev	-3.7795
PM7_Electronigativity_ev	3.7795
PM7_Back_Donation_Energy_ev	-1.281375
PM7_Electrophilicity_ev	1.3934855379962932
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[1-[(2~{S},4~{a}~{S})-4~{a},8-dimethyl-2,3,4,5,6,7-hexahydro-1~{H}-naphthalen-2-yl]-1-methyl-ethoxy]-6-methyl-tetrahydropyran-3,4,5-triol
SMILES	C12=C(CCCC1(CCC(C2)C(C)(C)OC3C(C(C(C(O3)C)O)O)O)C)C
Canonical_SMILES	O[C@@H]1[C@H](O[C@H]([C@@H]([C@@H]1O)O)C)OC([C@H]1CC[C@]2(C(=C(C)CCC2)C1)C)(C)C
InChI	1/C21H36O5/c1-12-7-6-9-21(5)10-8-14(11-15(12)21)20(3,4)26-19-18(24)17(23)16(22)13(2)25-19/h13-14,16-19,22-24H,6-11H2,1-5H3
InChI_3D	1S/C21H36O5/c1-12-7-6-9-21(5)10-8-14(11-15(12)21)20(3,4)26-19-18(24)17(23)16(22)13(2)25-19/h13-14,16-19,22-24H,6-11H2,1-5H3/t13-,14-,16-,17-,18-,19+,21-/m0/s1
AuxInfo	1/0/N:16,17,19,20,18,5,4,6,7,8,3,2,13,9,1,11,10,12,14,21,15,24,23,25,22,26/E:(3,4)/rA:62cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;;s5;s6;s3s6;;s10;s10;s11;s12;s1s7s8;s2;s13;s15;;;s9s19s20;s13s14;s10;s11;s12;s14s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;s25;/rC:2.7333,7.435,0;3.3772,8.2023,0;3.0707,6.4937,0;3.041,9.1447,0;2.0512,9.3229,0;1.4337,5.9047,0;1.3977,8.5587,0;1.0917,6.8526,0;2.4232,5.7252,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7437,7.6145,0;4.3614,8.0254,0;-1.4725,3.1448,0;2.0789,6.6724,0;2.7566,3.7374,0;.8799,4.4288,0;1.8182,4.0831,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.4725,3.1448,0;3.3909,6.1097,0;3.5047,6.742,0;3.5339,9.2288,0;3.0433,9.6447,0;2.2248,9.7917,0;1.6201,9.5761,0;.9409,5.8196,0;1.4316,5.4047,0;1.0784,8.9434,0;.9643,8.3094,0;.7731,7.238,0;.6574,6.6048,0;2.8555,5.4739,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.273,7.5333,0;4.4498,8.5176,0;4.8535,7.937,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;1.6078,6.5048,0;2.5499,6.8399,0;2.2465,6.2013,0;2.5837,3.2683,0;2.9294,4.2066,0;3.2257,3.5646,0;.707,3.9597,0;1.0527,4.898,0;.4107,4.6017,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;
Duplicates	ChEBI188417_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188417_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188417_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188417_s0.sdf