CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00641 (703)

Formula C₂₅H₃₈O₅

MW 418.57

InChIKey RYMZZMVNJRMUDD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.5856

PSA 72.83

MR 118.471

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.67159

PM7_Total_Energy_ev -5061.51014

PM7_Electronic_Energy_ev -49536.92804

PM7_Dipole_Debye 6.07181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.775

PM7_LUMO_Energy_ev 0.361

PM7_COSMO_Area_square_ang 417.59

PM7_COSMO_Volue_cubic_ang 551.71

PM7_Electron_Affinity_ev -0.361

PM7_Ionization_Energy_ev 8.775

PM7_Energy_Gap_ev 9.136

PM7_Global_Hardness_ev 4.568

PM7_Global_Softness_ev 0.21891418563922943

PM7_Chemical_Potential_ev -4.207

PM7_Electronigativity_ev 4.207

PM7_Back_Donation_Energy_ev -1.142

PM7_Electrophilicity_ev 1.937264557793345

OPENEYE_Name [(1~{S},3~{R},7~{S},8~{S},8~{a}~{R})-8-[2-[(2~{R},4~{R})-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8~{a}-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

SMILES C1=CC(C(C2C1=CC(CC2OC(=O)C(C)(C)CC)C)CCC3CC(CC(=O)O3)O)C

Canonical_SMILES CCC(C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)(C)C

InChI 1/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3

InChI_3D 1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1

AuxInfo 1/0/N:19,18,17,20,21,24,2,1,23,22,3,8,9,7,11,10,4,14,16,13,15,5,12,6,25,29,26,27,28,30/E:(4,5)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;s5;;;s2;s3s8;s4;s10s12;s7s9;s8s12;s9;s10;s11;;;;s13;s16s22;s19;s6s20s21s24;d5;d6;s5s16;s14;s6s15;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s29;/rC:3.9116,6.0169,0;3.9086,5.0164,0;3.0535,7.5258,0;3.0489,6.5258,0;-.8675,1.5027,0;-.28,4.7133,0;-.8675,.4975,0;1.3137,7.5358,0;.8675,.4975,0;3.0347,4.5186,0;2.187,8.0347,0;2.1756,6.0269,0;2.1639,5.0215,0;;1.307,6.5282,0;.8675,1.5027,0;4.1543,3.1736,0;1.0695,9.3814,0;-2.2037,7.0154,0;-.1539,6.1219,0;-1.6886,4.8394,0;1.5589,3.3794,0;1.2132,2.441,0;-1.5625,6.248,0;-.9212,5.4807,0;-1.735,2.0001,0;-.624,3.7743,0;0,2.0104,0;1.1236,-1.3417,0;.7051,4.8849,0;4.3462,6.2642,0;4.3405,4.7645,0;3.488,7.7732,0;-1.0376,.0273,0;-1.36,.5838,0;.8208,7.4519,0;1.1452,8.0066,0;1.36,.5838,0;1.0376,.0273,0;2.7126,4.1363,0;2.5108,8.4156,0;2.6066,5.7734,0;1.6722,5.1121,0;-.321,-.3833,0;.815,6.6171,0;1.3597,1.4149,0;3.77,2.8538,0;4.5386,3.4935,0;4.4742,2.7894,0;1.4543,9.7007,0;.6847,9.0622,0;.7502,9.7662,0;-1.82,7.336,0;-2.5873,6.6948,0;-2.5243,7.3991,0;-.4745,6.5055,0;.1667,5.7382,0;.2298,6.4425,0;-1.368,4.4558,0;-2.0092,5.2231,0;-2.0723,4.5188,0;2.0281,3.2065,0;1.0898,3.5522,0;1.6824,2.2682,0;.744,2.6139,0;-1.9461,5.9274,0;-1.1788,6.5686,0;.9521,-1.8113,0;

Duplicates DB00641

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00641.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00641.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00641.sdf

Formula	C₂₅H₃₈O₅
MW	418.57
InChIKey	RYMZZMVNJRMUDD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.5856
PSA	72.83
MR	118.471
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.67159
PM7_Total_Energy_ev	-5061.51014
PM7_Electronic_Energy_ev	-49536.92804
PM7_Dipole_Debye	6.07181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.775
PM7_LUMO_Energy_ev	0.361
PM7_COSMO_Area_square_ang	417.59
PM7_COSMO_Volue_cubic_ang	551.71
PM7_Electron_Affinity_ev	-0.361
PM7_Ionization_Energy_ev	8.775
PM7_Energy_Gap_ev	9.136
PM7_Global_Hardness_ev	4.568
PM7_Global_Softness_ev	0.21891418563922943
PM7_Chemical_Potential_ev	-4.207
PM7_Electronigativity_ev	4.207
PM7_Back_Donation_Energy_ev	-1.142
PM7_Electrophilicity_ev	1.937264557793345
OPENEYE_Name	[(1~{S},3~{R},7~{S},8~{S},8~{a}~{R})-8-[2-[(2~{R},4~{R})-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8~{a}-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILES	C1=CC(C(C2C1=CC(CC2OC(=O)C(C)(C)CC)C)CCC3CC(CC(=O)O3)O)C
Canonical_SMILES	CCC(C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)(C)C
InChI	1/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3
InChI_3D	1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
AuxInfo	1/0/N:19,18,17,20,21,24,2,1,23,22,3,8,9,7,11,10,4,14,16,13,15,5,12,6,25,29,26,27,28,30/E:(4,5)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;s5;;;s2;s3s8;s4;s10s12;s7s9;s8s12;s9;s10;s11;;;;s13;s16s22;s19;s6s20s21s24;d5;d6;s5s16;s14;s6s15;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s29;/rC:3.9116,6.0169,0;3.9086,5.0164,0;3.0535,7.5258,0;3.0489,6.5258,0;-.8675,1.5027,0;-.28,4.7133,0;-.8675,.4975,0;1.3137,7.5358,0;.8675,.4975,0;3.0347,4.5186,0;2.187,8.0347,0;2.1756,6.0269,0;2.1639,5.0215,0;;1.307,6.5282,0;.8675,1.5027,0;4.1543,3.1736,0;1.0695,9.3814,0;-2.2037,7.0154,0;-.1539,6.1219,0;-1.6886,4.8394,0;1.5589,3.3794,0;1.2132,2.441,0;-1.5625,6.248,0;-.9212,5.4807,0;-1.735,2.0001,0;-.624,3.7743,0;0,2.0104,0;1.1236,-1.3417,0;.7051,4.8849,0;4.3462,6.2642,0;4.3405,4.7645,0;3.488,7.7732,0;-1.0376,.0273,0;-1.36,.5838,0;.8208,7.4519,0;1.1452,8.0066,0;1.36,.5838,0;1.0376,.0273,0;2.7126,4.1363,0;2.5108,8.4156,0;2.6066,5.7734,0;1.6722,5.1121,0;-.321,-.3833,0;.815,6.6171,0;1.3597,1.4149,0;3.77,2.8538,0;4.5386,3.4935,0;4.4742,2.7894,0;1.4543,9.7007,0;.6847,9.0622,0;.7502,9.7662,0;-1.82,7.336,0;-2.5873,6.6948,0;-2.5243,7.3991,0;-.4745,6.5055,0;.1667,5.7382,0;.2298,6.4425,0;-1.368,4.4558,0;-2.0092,5.2231,0;-2.0723,4.5188,0;2.0281,3.2065,0;1.0898,3.5522,0;1.6824,2.2682,0;.744,2.6139,0;-1.9461,5.9274,0;-1.1788,6.5686,0;.9521,-1.8113,0;
Duplicates	DB00641
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00641.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00641.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00641.sdf