CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00747_p0 (838)

Formula C₁₇H₂₁NO₄

MW 303.36

InChIKey STECJAGHUSJQJN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 0.856

PSA 62.3

MR 83.4788

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.81377

PM7_Total_Energy_ev -3737.20562

PM7_Electronic_Energy_ev -28570.41293

PM7_Dipole_Debye 2.48326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.861

PM7_LUMO_Energy_ev -0.151

PM7_COSMO_Area_square_ang 312.56

PM7_COSMO_Volue_cubic_ang 366.5

PM7_Electron_Affinity_ev 0.151

PM7_Ionization_Energy_ev 8.861

PM7_Energy_Gap_ev 8.71

PM7_Global_Hardness_ev 4.355

PM7_Global_Softness_ev 0.2296211251435132

PM7_Chemical_Potential_ev -4.506

PM7_Electronigativity_ev 4.506

PM7_Back_Donation_Energy_ev -1.08875

PM7_Electrophilicity_ev 2.3311177956371987

OPENEYE_Name [(1~{S},2~{S},4~{R},5~{R})-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-yl] (2~{S})-3-hydroxy-2-phenyl-propanoate

SMILES c1ccc(cc1)C(C(=O)OC2CC3C4C(O4)C(C2)N3C)CO

Canonical_SMILES OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@H]2N([C@@H](C1)[C@H]1[C@@H]2O1)C

InChI 1/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3

InChI_3D 1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1

AuxInfo 1/0/N:15,1,2,3,4,5,8,9,16,6,14,17,10,11,12,13,7,18,21,19,22,20/E:(3,4)(5,6)(7,8)(13,14)(15,16)/rA:43cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s10;s11s12;s8s9;;;s6s7s16;s10s11s15;d7;s12s13;s16;s7s14;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s21;/rC:5.9341,3.8318,0;6.1087,2.8471,0;4.996,4.1783,0;5.3375,2.2024,0;4.2248,3.5336,0;4.3916,2.5424,0;2.2817,.7786,0;-.5,-.866,0;-.5,.8716,0;-1.5056,-.866,0;-1.5056,.8716,0;-2.4554,-.4956,0;-2.4453,.5045,0;;.8438,-.1128,0;2.4076,2.1872,0;3.049,1.42,0;-.9053,-.0567,0;2.4535,-.2065,0;-3.3166,.0133,0;1.7662,2.9545,0;1.3427,1.1224,0;6.3177,4.1525,0;6.5785,2.6759,0;4.9108,4.671,0;5.4249,1.7101,0;3.7557,3.7069,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5864,1.3641,0;-.0298,1.0417,0;-1.598,-1.3574,0;-1.5982,1.363,0;-2.6741,-.9452,0;-2.6596,.9563,0;.3827,-.3218,0;.8598,.3869,0;1.3435,-.1289,0;.8278,-.6126,0;2.024,1.8665,0;2.7912,2.5079,0;3.3696,1.0364,0;1.2737,2.8686,0;

Duplicates DB00747_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00747_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00747_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00747_p0.sdf

Formula	C₁₇H₂₁NO₄
MW	303.36
InChIKey	STECJAGHUSJQJN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	0.856
PSA	62.3
MR	83.4788
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.81377
PM7_Total_Energy_ev	-3737.20562
PM7_Electronic_Energy_ev	-28570.41293
PM7_Dipole_Debye	2.48326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.861
PM7_LUMO_Energy_ev	-0.151
PM7_COSMO_Area_square_ang	312.56
PM7_COSMO_Volue_cubic_ang	366.5
PM7_Electron_Affinity_ev	0.151
PM7_Ionization_Energy_ev	8.861
PM7_Energy_Gap_ev	8.71
PM7_Global_Hardness_ev	4.355
PM7_Global_Softness_ev	0.2296211251435132
PM7_Chemical_Potential_ev	-4.506
PM7_Electronigativity_ev	4.506
PM7_Back_Donation_Energy_ev	-1.08875
PM7_Electrophilicity_ev	2.3311177956371987
OPENEYE_Name	[(1~{S},2~{S},4~{R},5~{R})-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-yl] (2~{S})-3-hydroxy-2-phenyl-propanoate
SMILES	c1ccc(cc1)C(C(=O)OC2CC3C4C(O4)C(C2)N3C)CO
Canonical_SMILES	OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@H]2N([C@@H](C1)[C@H]1[C@@H]2O1)C
InChI	1/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3
InChI_3D	1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1
AuxInfo	1/0/N:15,1,2,3,4,5,8,9,16,6,14,17,10,11,12,13,7,18,21,19,22,20/E:(3,4)(5,6)(7,8)(13,14)(15,16)/rA:43cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s10;s11s12;s8s9;;;s6s7s16;s10s11s15;d7;s12s13;s16;s7s14;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s21;/rC:5.9341,3.8318,0;6.1087,2.8471,0;4.996,4.1783,0;5.3375,2.2024,0;4.2248,3.5336,0;4.3916,2.5424,0;2.2817,.7786,0;-.5,-.866,0;-.5,.8716,0;-1.5056,-.866,0;-1.5056,.8716,0;-2.4554,-.4956,0;-2.4453,.5045,0;;.8438,-.1128,0;2.4076,2.1872,0;3.049,1.42,0;-.9053,-.0567,0;2.4535,-.2065,0;-3.3166,.0133,0;1.7662,2.9545,0;1.3427,1.1224,0;6.3177,4.1525,0;6.5785,2.6759,0;4.9108,4.671,0;5.4249,1.7101,0;3.7557,3.7069,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5864,1.3641,0;-.0298,1.0417,0;-1.598,-1.3574,0;-1.5982,1.363,0;-2.6741,-.9452,0;-2.6596,.9563,0;.3827,-.3218,0;.8598,.3869,0;1.3435,-.1289,0;.8278,-.6126,0;2.024,1.8665,0;2.7912,2.5079,0;3.3696,1.0364,0;1.2737,2.8686,0;
Duplicates	DB00747_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00747_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00747_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00747_p0.sdf