CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12086 (9821)

Formula C₁₉H₂₆NO₄

MW 332.42

InChIKey NVOYVOBDTVTBDX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

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 1.42

logP 1.4116

PSA 59.06

MR 94.1498

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.76516

PM7_Total_Energy_ev -4043.98047

PM7_Electronic_Energy_ev -34256.72953

PM7_Dipole_Debye 12.23389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.173

PM7_LUMO_Energy_ev -3.881

PM7_COSMO_Area_square_ang 329.44

PM7_COSMO_Volue_cubic_ang 415.12

PM7_Electron_Affinity_ev 3.881

PM7_Ionization_Energy_ev 12.173

PM7_Energy_Gap_ev 8.292

PM7_Global_Hardness_ev 4.146

PM7_Global_Softness_ev 0.241196333815726

PM7_Chemical_Potential_ev -8.027

PM7_Electronigativity_ev 8.027

PM7_Back_Donation_Energy_ev -1.0365

PM7_Electrophilicity_ev 7.770469006271105

OPENEYE_Name [(1~{S},2~{S},4~{R},5~{R})-9-ethyl-9-methyl-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)CC)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)CC)O3

InChI 1/C19H26NO4/c1-3-20(2)15-9-13(10-16(20)18-17(15)24-18)23-19(22)14(11-21)12-7-5-4-6-8-12/h4-8,13-18,21H,3,9-11H2,1-2H3/q+1

InChI_3D 1S/C19H26NO4/c1-3-20(2)15-9-13(10-16(20)18-17(15)24-18)23-19(22)14(11-21)12-7-5-4-6-8-12/h4-8,13-18,21H,3,9-11H2,1-2H3/q+1/t13-,14-,15-,16+,17-,18+,20+/m1/s1

AuxInfo 1/0/N:15,16,17,1,2,3,4,5,8,9,18,6,14,19,10,11,12,13,7,20,23,21,24,22/E:(5,6)(7,8)(9,10)(15,16)(17,18)/CRV:20+1/rA:50cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s10;s11s12;s8s9;;;s15;;s6s7s18;s10s11s16s17;d7;s12s13;s18;s7s14;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s23;/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;;1.0923,-1.9467,0;.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;1.4359,-1.5835,0;.7487,-2.3099,0;1.4555,-2.2903,0;.1208,1.4465,0;.7601,.6775,0;.8249,1.3817,0;.0223,-1.6226,0;.7095,-.8962,0;3.3067,.3321,0;4.0739,.9734,0;2.7283,1.8036,0;4.1598,-.584,0;

Duplicates DB12086

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12086.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12086.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12086.sdf

Formula	C₁₉H₂₆NO₄
MW	332.42
InChIKey	NVOYVOBDTVTBDX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
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	1.42
logP	1.4116
PSA	59.06
MR	94.1498
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.76516
PM7_Total_Energy_ev	-4043.98047
PM7_Electronic_Energy_ev	-34256.72953
PM7_Dipole_Debye	12.23389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.173
PM7_LUMO_Energy_ev	-3.881
PM7_COSMO_Area_square_ang	329.44
PM7_COSMO_Volue_cubic_ang	415.12
PM7_Electron_Affinity_ev	3.881
PM7_Ionization_Energy_ev	12.173
PM7_Energy_Gap_ev	8.292
PM7_Global_Hardness_ev	4.146
PM7_Global_Softness_ev	0.241196333815726
PM7_Chemical_Potential_ev	-8.027
PM7_Electronigativity_ev	8.027
PM7_Back_Donation_Energy_ev	-1.0365
PM7_Electrophilicity_ev	7.770469006271105
OPENEYE_Name	[(1~{S},2~{S},4~{R},5~{R})-9-ethyl-9-methyl-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)CC)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)CC)O3
InChI	1/C19H26NO4/c1-3-20(2)15-9-13(10-16(20)18-17(15)24-18)23-19(22)14(11-21)12-7-5-4-6-8-12/h4-8,13-18,21H,3,9-11H2,1-2H3/q+1
InChI_3D	1S/C19H26NO4/c1-3-20(2)15-9-13(10-16(20)18-17(15)24-18)23-19(22)14(11-21)12-7-5-4-6-8-12/h4-8,13-18,21H,3,9-11H2,1-2H3/q+1/t13-,14-,15-,16+,17-,18+,20+/m1/s1
AuxInfo	1/0/N:15,16,17,1,2,3,4,5,8,9,18,6,14,19,10,11,12,13,7,20,23,21,24,22/E:(5,6)(7,8)(9,10)(15,16)(17,18)/CRV:20+1/rA:50cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s10;s11s12;s8s9;;;s15;;s6s7s18;s10s11s16s17;d7;s12s13;s18;s7s14;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s23;/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;;1.0923,-1.9467,0;.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;1.4359,-1.5835,0;.7487,-2.3099,0;1.4555,-2.2903,0;.1208,1.4465,0;.7601,.6775,0;.8249,1.3817,0;.0223,-1.6226,0;.7095,-.8962,0;3.3067,.3321,0;4.0739,.9734,0;2.7283,1.8036,0;4.1598,-.584,0;
Duplicates	DB12086
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12086.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12086.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12086.sdf