CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103504_s0_p7 (3613)

Formula C₁₉H₂₈NO

MW 286.44

InChIKey DZQDCXYKGIEDDJ-QICSNVAKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 3.6284

PSA 24.67

MR 91.8825

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.63285

PM7_Total_Energy_ev -3187.549

PM7_Electronic_Energy_ev -27578.98494

PM7_Dipole_Debye 8.82856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.902

PM7_LUMO_Energy_ev -3.203

PM7_COSMO_Area_square_ang 312.24

PM7_COSMO_Volue_cubic_ang 377.14

PM7_Electron_Affinity_ev 3.203

PM7_Ionization_Energy_ev 11.902

PM7_Energy_Gap_ev 8.699

PM7_Global_Hardness_ev 4.3495

PM7_Global_Softness_ev 0.22991148407862974

PM7_Chemical_Potential_ev -7.5525

PM7_Electronigativity_ev 7.5525

PM7_Back_Donation_Energy_ev -1.087375

PM7_Electrophilicity_ev 6.557104983331417

OPENEYE_Name (1~{R},3~{S},4~{R},5~{S},7~{S},8~{S})-5-propyl-3-(p-tolyl)-7-azoniatricyclo[5.3.0.0^{4,8}]decan-5-ol

SMILES c1cc(ccc1C2CC3CCC4C2C(C[NH+]34)(CCC)O)C

Canonical_SMILES CCC[C@@]1(O)C[N@@H+]2[C@@H]3[C@H]1[C@H](C[C@H]2CC3)c1ccc(cc1)C

InChI 1/C19H27NO/c1-3-10-19(21)12-20-15-8-9-17(20)18(19)16(11-15)14-6-4-13(2)5-7-14/h4-7,15-18,21H,3,8-12H2,1-2H3/p+1/fC19H28NO/h20H/q+1

InChI_3D 1S/C19H27NO/c1-3-10-19(21)12-20-15-8-9-17(20)18(19)16(11-15)14-6-4-13(2)5-7-14/h4-7,15-18,21H,3,8-12H2,1-2H3/p+1/t15-,16-,17+,18-,19-/m1/s1

AuxInfo 1/1/N:17,16,19,3,4,1,2,7,8,18,9,10,6,5,13,11,14,12,15,20,21/E:(4,5)(6,7)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;;s5s9;s11;s7s9;s8s12;s10s12;s6;;s15;s17s18;s10s13s14;s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.9749,-3.0245,0;-1.0646,-4.0204,0;.4339,-1.901,0;1.4324,-4.0534,0;0,-1,0;.3679,-5.2719,0;0,-2.8019,0;-.145,-4.4135,0;1.3428,-5.0494,0;0,3.0104,0;1.701,-8.0279,0;1.4622,-6.0422,0;1.5816,-7.0351,0;.5129,-3.6604,0;3.0926,-5.0232,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4749,-3.0319,0;-1.0346,-2.528,0;-1.2119,-4.4982,0;-1.5551,-3.9238,0;.8248,-1.5892,0;.8248,-2.2127,0;1.5798,-3.5756,0;1.923,-4.15,0;.4875,-.8887,0;-.1301,-5.3167,0;-.3117,-2.411,0;-.2563,-3.926,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.1974,-7.9682,0;1.2045,-8.0876,0;1.7607,-8.5244,0;1.9586,-5.9825,0;.9658,-6.1019,0;1.0852,-7.0948,0;2.078,-6.9754,0;3.349,-5.4524,0;.8419,-3.2839,0;

Duplicates CHEMBL103504_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103504_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103504_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103504_s0_p7.sdf

Formula	C₁₉H₂₈NO
MW	286.44
InChIKey	DZQDCXYKGIEDDJ-QICSNVAKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	3.6284
PSA	24.67
MR	91.8825
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.63285
PM7_Total_Energy_ev	-3187.549
PM7_Electronic_Energy_ev	-27578.98494
PM7_Dipole_Debye	8.82856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.902
PM7_LUMO_Energy_ev	-3.203
PM7_COSMO_Area_square_ang	312.24
PM7_COSMO_Volue_cubic_ang	377.14
PM7_Electron_Affinity_ev	3.203
PM7_Ionization_Energy_ev	11.902
PM7_Energy_Gap_ev	8.699
PM7_Global_Hardness_ev	4.3495
PM7_Global_Softness_ev	0.22991148407862974
PM7_Chemical_Potential_ev	-7.5525
PM7_Electronigativity_ev	7.5525
PM7_Back_Donation_Energy_ev	-1.087375
PM7_Electrophilicity_ev	6.557104983331417
OPENEYE_Name	(1~{R},3~{S},4~{R},5~{S},7~{S},8~{S})-5-propyl-3-(p-tolyl)-7-azoniatricyclo[5.3.0.0^{4,8}]decan-5-ol
SMILES	c1cc(ccc1C2CC3CCC4C2C(C[NH+]34)(CCC)O)C
Canonical_SMILES	CCC[C@@]1(O)C[N@@H+]2[C@@H]3[C@H]1[C@H](C[C@H]2CC3)c1ccc(cc1)C
InChI	1/C19H27NO/c1-3-10-19(21)12-20-15-8-9-17(20)18(19)16(11-15)14-6-4-13(2)5-7-14/h4-7,15-18,21H,3,8-12H2,1-2H3/p+1/fC19H28NO/h20H/q+1
InChI_3D	1S/C19H27NO/c1-3-10-19(21)12-20-15-8-9-17(20)18(19)16(11-15)14-6-4-13(2)5-7-14/h4-7,15-18,21H,3,8-12H2,1-2H3/p+1/t15-,16-,17+,18-,19-/m1/s1
AuxInfo	1/1/N:17,16,19,3,4,1,2,7,8,18,9,10,6,5,13,11,14,12,15,20,21/E:(4,5)(6,7)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;;s5s9;s11;s7s9;s8s12;s10s12;s6;;s15;s17s18;s10s13s14;s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.9749,-3.0245,0;-1.0646,-4.0204,0;.4339,-1.901,0;1.4324,-4.0534,0;0,-1,0;.3679,-5.2719,0;0,-2.8019,0;-.145,-4.4135,0;1.3428,-5.0494,0;0,3.0104,0;1.701,-8.0279,0;1.4622,-6.0422,0;1.5816,-7.0351,0;.5129,-3.6604,0;3.0926,-5.0232,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4749,-3.0319,0;-1.0346,-2.528,0;-1.2119,-4.4982,0;-1.5551,-3.9238,0;.8248,-1.5892,0;.8248,-2.2127,0;1.5798,-3.5756,0;1.923,-4.15,0;.4875,-.8887,0;-.1301,-5.3167,0;-.3117,-2.411,0;-.2563,-3.926,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.1974,-7.9682,0;1.2045,-8.0876,0;1.7607,-8.5244,0;1.9586,-5.9825,0;.9658,-6.1019,0;1.0852,-7.0948,0;2.078,-6.9754,0;3.349,-5.4524,0;.8419,-3.2839,0;
Duplicates	CHEMBL103504_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103504_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103504_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103504_s0_p7.sdf