CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00462_m1 (479)

Formula C₁₈H₂₄NO₄

MW 318.39

InChIKey LZCOQTDXKCNBEE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 1.0215

PSA 59.06

MR 89.3428

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.01335

PM7_Total_Energy_ev -3894.049

PM7_Electronic_Energy_ev -31358.7333

PM7_Dipole_Debye 13.25886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.864

PM7_LUMO_Energy_ev -3.923

PM7_COSMO_Area_square_ang 325.18

PM7_COSMO_Volue_cubic_ang 389.51

PM7_Electron_Affinity_ev 3.923

PM7_Ionization_Energy_ev 11.864

PM7_Energy_Gap_ev 7.941

PM7_Global_Hardness_ev 3.9705

PM7_Global_Softness_ev 0.2518574486840448

PM7_Chemical_Potential_ev -7.8935

PM7_Electronigativity_ev 7.8935

PM7_Back_Donation_Energy_ev -0.992625

PM7_Electrophilicity_ev 7.846284126684297

OPENEYE_Name [(1~{R},2~{R},4~{S},5~{S})-9,9-dimethyl-3-oxa-9-azoniatricyclo[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)[N+]3(C)C)CO

Canonical_SMILES OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2[C@@H]3[C@H]([C@H](C1)[N+]2(C)C)O3

InChI 1/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1

InChI_3D 1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1

AuxInfo 1/0/N:15,16,1,2,3,4,5,8,9,17,6,14,18,10,11,12,13,7,19,22,20,23,21/E:(1,2)(4,5)(6,7)(8,9)(14,15)(16,17)/CRV:19+1/rA:47cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s10;s11s12;s8s9;;;;s6s7s17;s10s11s15s16;d7;s12s13;s17;s7s14;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s22;/rC:5.9341,3.8318,0;4.996,4.1783,0;6.1087,2.8471,0;4.2248,3.5336,0;5.3375,2.2024,0;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;;.4404,1.062,0;.3659,-1.2594,0;3.6903,.6528,0;3.049,1.42,0;-.9053,-.0567,0;2.4535,-.2065,0;-3.3166,.0133,0;4.3317,-.1145,0;1.3427,1.1224,0;6.3177,4.1525,0;4.9108,4.671,0;6.5785,2.6759,0;3.7557,3.7069,0;5.4249,1.7101,0;-.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;.1208,1.4465,0;.7601,.6775,0;.8249,1.3817,0;.0223,-1.6226,0;.7095,-.8962,0;.7291,-1.6031,0;3.3067,.3321,0;4.0739,.9734,0;2.7283,1.8036,0;4.1598,-.584,0;

Duplicates DB00462_m1;DB11315

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00462_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00462_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00462_m1.sdf

Formula	C₁₈H₂₄NO₄
MW	318.39
InChIKey	LZCOQTDXKCNBEE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	1.0215
PSA	59.06
MR	89.3428
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.01335
PM7_Total_Energy_ev	-3894.049
PM7_Electronic_Energy_ev	-31358.7333
PM7_Dipole_Debye	13.25886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.864
PM7_LUMO_Energy_ev	-3.923
PM7_COSMO_Area_square_ang	325.18
PM7_COSMO_Volue_cubic_ang	389.51
PM7_Electron_Affinity_ev	3.923
PM7_Ionization_Energy_ev	11.864
PM7_Energy_Gap_ev	7.941
PM7_Global_Hardness_ev	3.9705
PM7_Global_Softness_ev	0.2518574486840448
PM7_Chemical_Potential_ev	-7.8935
PM7_Electronigativity_ev	7.8935
PM7_Back_Donation_Energy_ev	-0.992625
PM7_Electrophilicity_ev	7.846284126684297
OPENEYE_Name	[(1~{R},2~{R},4~{S},5~{S})-9,9-dimethyl-3-oxa-9-azoniatricyclo[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)[N+]3(C)C)CO
Canonical_SMILES	OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2[C@@H]3[C@H]([C@H](C1)[N+]2(C)C)O3
InChI	1/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1
InChI_3D	1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1
AuxInfo	1/0/N:15,16,1,2,3,4,5,8,9,17,6,14,18,10,11,12,13,7,19,22,20,23,21/E:(1,2)(4,5)(6,7)(8,9)(14,15)(16,17)/CRV:19+1/rA:47cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s10;s11s12;s8s9;;;;s6s7s17;s10s11s15s16;d7;s12s13;s17;s7s14;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s22;/rC:5.9341,3.8318,0;4.996,4.1783,0;6.1087,2.8471,0;4.2248,3.5336,0;5.3375,2.2024,0;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;;.4404,1.062,0;.3659,-1.2594,0;3.6903,.6528,0;3.049,1.42,0;-.9053,-.0567,0;2.4535,-.2065,0;-3.3166,.0133,0;4.3317,-.1145,0;1.3427,1.1224,0;6.3177,4.1525,0;4.9108,4.671,0;6.5785,2.6759,0;3.7557,3.7069,0;5.4249,1.7101,0;-.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;.1208,1.4465,0;.7601,.6775,0;.8249,1.3817,0;.0223,-1.6226,0;.7095,-.8962,0;.7291,-1.6031,0;3.3067,.3321,0;4.0739,.9734,0;2.7283,1.8036,0;4.1598,-.584,0;
Duplicates	DB00462_m1;DB11315
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00462_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00462_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00462_m1.sdf