CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13004 (10770)

Formula C₁₉H₂₃NO₃

MW 313.4

InChIKey ZFPZEYHRWGMJCV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 2.6563

PSA 49.77

MR 92.8698

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.15823

PM7_Total_Energy_ev -3715.79703

PM7_Electronic_Energy_ev -28376.25363

PM7_Dipole_Debye 2.06399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.19

PM7_LUMO_Energy_ev -0.304

PM7_COSMO_Area_square_ang 349.39

PM7_COSMO_Volue_cubic_ang 391.11

PM7_Electron_Affinity_ev 0.304

PM7_Ionization_Energy_ev 9.19

PM7_Energy_Gap_ev 8.886

PM7_Global_Hardness_ev 4.443

PM7_Global_Softness_ev 0.22507314877335133

PM7_Chemical_Potential_ev -4.747

PM7_Electronigativity_ev 4.747

PM7_Back_Donation_Energy_ev -1.11075

PM7_Electrophilicity_ev 2.535900180058519

OPENEYE_Name methyl (3~{a}~{R},4~{S},7~{a}~{R})-4-hydroxy-4-[2-(m-tolyl)ethynyl]-3,3~{a},5,6,7,7~{a}-hexahydro-2~{H}-indole-1-carboxylate

SMILES C(#CC1(CCCC2C1CCN2C(=O)OC)O)c3cccc(c3)C

Canonical_SMILES COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(c1)C

InChI 1/C19H23NO3/c1-14-5-3-6-15(13-14)8-11-19(22)10-4-7-17-16(19)9-12-20(17)18(21)23-2/h3,5-6,13,16-17,22H,4,7,9-10,12H2,1-2H3

InChI_3D 1S/C19H23NO3/c1-14-5-3-6-15(13-14)8-11-19(22)10-4-7-17-16(19)9-12-20(17)18(21)23-2/h3,5-6,13,16-17,22H,4,7,9-10,12H2,1-2H3/t16-,17-,19-/m1/s1

AuxInfo 1/0/N:18,19,3,10,5,4,11,1,13,12,2,14,6,8,7,15,16,9,17,20,21,22,23/rA:46cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s1s4d6;d5s6;;;s10;s10;;s13;s13;s11s15;s2s12s15;s8;;s9s14s16;d9;s17;s9s19;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;s22;/rC:2.151,-2.032,0;1.5095,-1.2649,0;4.4228,-3.3929,0;3.7779,-2.6285,0;4.0788,-4.3374,0;2.4486,-3.7436,0;2.7926,-2.7991,0;3.0899,-4.5176,0;3.0028,2.268,0;0,1.0058,0;.868,1.5138,0;;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;2.7477,-5.4572,0;2.6427,3.9622,0;2.6938,1.3169,0;3.981,2.4759,0;-.2561,-1.8391,0;2.3337,3.0111,0;4.9151,-3.3054,0;3.949,-2.1587,0;4.4012,-4.7195,0;1.9559,-3.8289,0;-.4922,.918,0;-.1729,1.475,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;1.3035,.2497,0;1.7898,1.5029,0;3.2175,-5.6283,0;2.2779,-5.2861,0;2.5766,-5.927,0;2.1671,4.1167,0;3.1182,3.8077,0;2.7972,4.4377,0;-.0848,-2.3088,0;

Duplicates DB13004

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13004.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13004.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13004.sdf

Formula	C₁₉H₂₃NO₃
MW	313.4
InChIKey	ZFPZEYHRWGMJCV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	2.6563
PSA	49.77
MR	92.8698
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.15823
PM7_Total_Energy_ev	-3715.79703
PM7_Electronic_Energy_ev	-28376.25363
PM7_Dipole_Debye	2.06399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.19
PM7_LUMO_Energy_ev	-0.304
PM7_COSMO_Area_square_ang	349.39
PM7_COSMO_Volue_cubic_ang	391.11
PM7_Electron_Affinity_ev	0.304
PM7_Ionization_Energy_ev	9.19
PM7_Energy_Gap_ev	8.886
PM7_Global_Hardness_ev	4.443
PM7_Global_Softness_ev	0.22507314877335133
PM7_Chemical_Potential_ev	-4.747
PM7_Electronigativity_ev	4.747
PM7_Back_Donation_Energy_ev	-1.11075
PM7_Electrophilicity_ev	2.535900180058519
OPENEYE_Name	methyl (3~{a}~{R},4~{S},7~{a}~{R})-4-hydroxy-4-[2-(m-tolyl)ethynyl]-3,3~{a},5,6,7,7~{a}-hexahydro-2~{H}-indole-1-carboxylate
SMILES	C(#CC1(CCCC2C1CCN2C(=O)OC)O)c3cccc(c3)C
Canonical_SMILES	COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(c1)C
InChI	1/C19H23NO3/c1-14-5-3-6-15(13-14)8-11-19(22)10-4-7-17-16(19)9-12-20(17)18(21)23-2/h3,5-6,13,16-17,22H,4,7,9-10,12H2,1-2H3
InChI_3D	1S/C19H23NO3/c1-14-5-3-6-15(13-14)8-11-19(22)10-4-7-17-16(19)9-12-20(17)18(21)23-2/h3,5-6,13,16-17,22H,4,7,9-10,12H2,1-2H3/t16-,17-,19-/m1/s1
AuxInfo	1/0/N:18,19,3,10,5,4,11,1,13,12,2,14,6,8,7,15,16,9,17,20,21,22,23/rA:46cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s1s4d6;d5s6;;;s10;s10;;s13;s13;s11s15;s2s12s15;s8;;s9s14s16;d9;s17;s9s19;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;s22;/rC:2.151,-2.032,0;1.5095,-1.2649,0;4.4228,-3.3929,0;3.7779,-2.6285,0;4.0788,-4.3374,0;2.4486,-3.7436,0;2.7926,-2.7991,0;3.0899,-4.5176,0;3.0028,2.268,0;0,1.0058,0;.868,1.5138,0;;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;2.7477,-5.4572,0;2.6427,3.9622,0;2.6938,1.3169,0;3.981,2.4759,0;-.2561,-1.8391,0;2.3337,3.0111,0;4.9151,-3.3054,0;3.949,-2.1587,0;4.4012,-4.7195,0;1.9559,-3.8289,0;-.4922,.918,0;-.1729,1.475,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;1.3035,.2497,0;1.7898,1.5029,0;3.2175,-5.6283,0;2.2779,-5.2861,0;2.5766,-5.927,0;2.1671,4.1167,0;3.1182,3.8077,0;2.7972,4.4377,0;-.0848,-2.3088,0;
Duplicates	DB13004
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13004.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13004.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13004.sdf