CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00747_p7 (839)

Formula C₁₇H₂₂NO₄

MW 304.37

InChIKey STECJAGHUSJQJN-SKKFEPNJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 1.0702

PSA 63.5

MR 84.4415

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.43476

PM7_Total_Energy_ev -3744.39766

PM7_Electronic_Energy_ev -29021.80911

PM7_Dipole_Debye 13.43362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.92

PM7_LUMO_Energy_ev -3.776

PM7_COSMO_Area_square_ang 313.16

PM7_COSMO_Volue_cubic_ang 366.44

PM7_Electron_Affinity_ev 3.776

PM7_Ionization_Energy_ev 11.92

PM7_Energy_Gap_ev 8.144

PM7_Global_Hardness_ev 4.072

PM7_Global_Softness_ev 0.2455795677799607

PM7_Chemical_Potential_ev -7.848

PM7_Electronigativity_ev 7.848

PM7_Back_Donation_Energy_ev -1.018

PM7_Electrophilicity_ev 7.562758349705304

OPENEYE_Name [(1~{S},2~{S},4~{R},5~{R})-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)[NH+]3C)CO

Canonical_SMILES OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@H]2[N@@H+]([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/p+1/fC17H22NO4/h18H/q+1

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/p+1/t11-,12-,13-,14+,15-,16+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;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;3.3067,.3321,0;4.0739,.9734,0;2.7283,1.8036,0;4.1598,-.584,0;-.5421,-.4003,0;

Duplicates DB00747_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00747_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00747_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00747_p7.sdf

Formula	C₁₇H₂₂NO₄
MW	304.37
InChIKey	STECJAGHUSJQJN-SKKFEPNJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	1.0702
PSA	63.5
MR	84.4415
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.43476
PM7_Total_Energy_ev	-3744.39766
PM7_Electronic_Energy_ev	-29021.80911
PM7_Dipole_Debye	13.43362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.92
PM7_LUMO_Energy_ev	-3.776
PM7_COSMO_Area_square_ang	313.16
PM7_COSMO_Volue_cubic_ang	366.44
PM7_Electron_Affinity_ev	3.776
PM7_Ionization_Energy_ev	11.92
PM7_Energy_Gap_ev	8.144
PM7_Global_Hardness_ev	4.072
PM7_Global_Softness_ev	0.2455795677799607
PM7_Chemical_Potential_ev	-7.848
PM7_Electronigativity_ev	7.848
PM7_Back_Donation_Energy_ev	-1.018
PM7_Electrophilicity_ev	7.562758349705304
OPENEYE_Name	[(1~{S},2~{S},4~{R},5~{R})-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)[NH+]3C)CO
Canonical_SMILES	OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@H]2[N@@H+]([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/p+1/fC17H22NO4/h18H/q+1
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/p+1/t11-,12-,13-,14+,15-,16+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;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;3.3067,.3321,0;4.0739,.9734,0;2.7283,1.8036,0;4.1598,-.584,0;-.5421,-.4003,0;
Duplicates	DB00747_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00747_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00747_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00747_p7.sdf