CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01395 (1568)

Formula C₂₄H₃₀O₃

MW 366.5

InChIKey METQSPRSQINEEU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 7

Number_Bonds 63

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 4.3059

PSA 43.37

MR 103.213

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.64116

PM7_Total_Energy_ev -4237.48283

PM7_Electronic_Energy_ev -39353.36554

PM7_Dipole_Debye 3.01282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.892

PM7_LUMO_Energy_ev -0.238

PM7_COSMO_Area_square_ang 355.45

PM7_COSMO_Volue_cubic_ang 456.52

PM7_Electron_Affinity_ev 0.238

PM7_Ionization_Energy_ev 9.892

PM7_Energy_Gap_ev 9.654

PM7_Global_Hardness_ev 4.827

PM7_Global_Softness_ev 0.20716801325875284

PM7_Chemical_Potential_ev -5.065

PM7_Electronigativity_ev 5.065

PM7_Back_Donation_Energy_ev -1.20675

PM7_Electrophilicity_ev 2.6573674124715145

OPENEYE_Name (1~{R},2~{R},4~{R},10~{R},11~{S},14~{S},15~{S},16~{S},18~{S},19~{S})-10,14-dimethylspiro[hexacyclo[9.8.0.0^{2,4}.0^{5,10}.0^{14,19}.0^{16,18}]nonadec-5-ene-15,5'-tetrahydrofuran]-2',7-dione

SMILES C1=C2C3CC3C4C(C2(CCC1=O)C)CCC5(C4C6CC6C57CCC(=O)O7)C

Canonical_SMILES O=C1CC[C@]2(C(=C1)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H]1C[C@@H]1[C@]12CCC(=O)O1)C)C

InChI 1/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3

InChI_3D 1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1

AuxInfo 1/0/N:23,24,5,9,6,7,10,8,1,11,12,3,13,15,16,14,2,17,4,18,19,20,21,22,25,26,27/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;s4;s5;s6;;s9;;;s2s11;s9;s11s13;s12;s12s16;s14s15;s16s18;s2s7s14;s10s19;s8s17s21;s20;s21;d3;d4;s4s22;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;/rC:;-.5,.866,0;1,0,0;-1.3601,6.4745,0;1.5,.866,0;-2.3383,6.6824,0;1,1.732,0;-2.8383,5.8164,0;0,3.4641,0;-.5,4.3301,0;-2.5,.866,0;-3.8917,4.0788,0;-1.5,.866,0;-.5,2.5981,0;-2,1.7321,0;-2.9781,3.672,0;-3.0827,4.6665,0;-1.5,2.5981,0;-2,3.4641,0;0,1.732,0;-1.5,4.3301,0;-2.1691,5.0733,0;.5,.866,0;-.7882,5.9288,0;1.5,-.866,0;-.617,7.1437,0;-1.2556,5.48,0;-.25,-.433,0;1.883,1.1874,0;1.883,.5446,0;-2.795,6.8858,0;-2.1837,7.158,0;.9132,2.2245,0;1.4698,1.9031,0;-3.1728,5.4448,0;-3.2428,6.1103,0;.383,3.7855,0;.383,3.1427,0;-.5868,4.8225,0;-.0301,4.5011,0;-2.5868,.3736,0;-2.9698,1.037,0;-4.1713,3.6642,0;-4.2514,4.4261,0;-1.5,.366,0;-.75,2.1651,0;-2.433,1.9821,0;-3.1327,3.1965,0;-2.6497,4.4165,0;-1.25,3.0311,0;-2.2939,3.0596,0;.067,.616,0;.933,1.116,0;.75,.433,0;-1.245,6.1322,0;-.3314,5.7255,0;-.5848,6.3856,0;

Duplicates DB01395

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01395.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01395.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01395.sdf

Formula	C₂₄H₃₀O₃
MW	366.5
InChIKey	METQSPRSQINEEU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	7
Number_Bonds	63
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	4.3059
PSA	43.37
MR	103.213
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.64116
PM7_Total_Energy_ev	-4237.48283
PM7_Electronic_Energy_ev	-39353.36554
PM7_Dipole_Debye	3.01282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.892
PM7_LUMO_Energy_ev	-0.238
PM7_COSMO_Area_square_ang	355.45
PM7_COSMO_Volue_cubic_ang	456.52
PM7_Electron_Affinity_ev	0.238
PM7_Ionization_Energy_ev	9.892
PM7_Energy_Gap_ev	9.654
PM7_Global_Hardness_ev	4.827
PM7_Global_Softness_ev	0.20716801325875284
PM7_Chemical_Potential_ev	-5.065
PM7_Electronigativity_ev	5.065
PM7_Back_Donation_Energy_ev	-1.20675
PM7_Electrophilicity_ev	2.6573674124715145
OPENEYE_Name	(1~{R},2~{R},4~{R},10~{R},11~{S},14~{S},15~{S},16~{S},18~{S},19~{S})-10,14-dimethylspiro[hexacyclo[9.8.0.0^{2,4}.0^{5,10}.0^{14,19}.0^{16,18}]nonadec-5-ene-15,5'-tetrahydrofuran]-2',7-dione
SMILES	C1=C2C3CC3C4C(C2(CCC1=O)C)CCC5(C4C6CC6C57CCC(=O)O7)C
Canonical_SMILES	O=C1CC[C@]2(C(=C1)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H]1C[C@@H]1[C@]12CCC(=O)O1)C)C
InChI	1/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3
InChI_3D	1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1
AuxInfo	1/0/N:23,24,5,9,6,7,10,8,1,11,12,3,13,15,16,14,2,17,4,18,19,20,21,22,25,26,27/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;s4;s5;s6;;s9;;;s2s11;s9;s11s13;s12;s12s16;s14s15;s16s18;s2s7s14;s10s19;s8s17s21;s20;s21;d3;d4;s4s22;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;/rC:;-.5,.866,0;1,0,0;-1.3601,6.4745,0;1.5,.866,0;-2.3383,6.6824,0;1,1.732,0;-2.8383,5.8164,0;0,3.4641,0;-.5,4.3301,0;-2.5,.866,0;-3.8917,4.0788,0;-1.5,.866,0;-.5,2.5981,0;-2,1.7321,0;-2.9781,3.672,0;-3.0827,4.6665,0;-1.5,2.5981,0;-2,3.4641,0;0,1.732,0;-1.5,4.3301,0;-2.1691,5.0733,0;.5,.866,0;-.7882,5.9288,0;1.5,-.866,0;-.617,7.1437,0;-1.2556,5.48,0;-.25,-.433,0;1.883,1.1874,0;1.883,.5446,0;-2.795,6.8858,0;-2.1837,7.158,0;.9132,2.2245,0;1.4698,1.9031,0;-3.1728,5.4448,0;-3.2428,6.1103,0;.383,3.7855,0;.383,3.1427,0;-.5868,4.8225,0;-.0301,4.5011,0;-2.5868,.3736,0;-2.9698,1.037,0;-4.1713,3.6642,0;-4.2514,4.4261,0;-1.5,.366,0;-.75,2.1651,0;-2.433,1.9821,0;-3.1327,3.1965,0;-2.6497,4.4165,0;-1.25,3.0311,0;-2.2939,3.0596,0;.067,.616,0;.933,1.116,0;.75,.433,0;-1.245,6.1322,0;-.3314,5.7255,0;-.5848,6.3856,0;
Duplicates	DB01395
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01395.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01395.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01395.sdf