CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12493_p0 (10256)

Formula C₁₁H₁₉NO₂

MW 197.28

InChIKey ASBDKEXHKWHAPE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 2.0149

PSA 52.32

MR 54.4954

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.59765

PM7_Total_Energy_ev -2384.38134

PM7_Electronic_Energy_ev -15507.87139

PM7_Dipole_Debye 2.03363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.579

PM7_LUMO_Energy_ev 1.326

PM7_COSMO_Area_square_ang 234.32

PM7_COSMO_Volue_cubic_ang 258.94

PM7_Electron_Affinity_ev -1.326

PM7_Ionization_Energy_ev 9.579

PM7_Energy_Gap_ev 10.905

PM7_Global_Hardness_ev 5.4525

PM7_Global_Softness_ev 0.18340210912425492

PM7_Chemical_Potential_ev -4.1265

PM7_Electronigativity_ev 4.1265

PM7_Back_Donation_Energy_ev -1.363125

PM7_Electrophilicity_ev 1.5614857634112793

OPENEYE_Name methyl 2-[(1~{R},5~{S})-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetate

SMILES C(=O)(CC1(CC2CCC2C1)CN)OC

Canonical_SMILES NC[C@@]1(C[C@H]2[C@@H](C1)CC2)CC(=O)OC

InChI 1/C11H19NO2/c1-14-10(13)6-11(7-12)4-8-2-3-9(8)5-11/h8-9H,2-7,12H2,1H3

InChI_3D 1S/C11H19NO2/c1-14-10(13)6-11(7-12)4-8-2-3-9(8)5-11/h8-9H,2-7,12H2,1H3/t8-,9+,11+

AuxInfo 1/0/N:9,2,3,4,5,10,11,6,7,1,8,12,13,14/E:(2,3)(4,5)(8,9)/rA:33cCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2s4;s3s5s6;s4s5;;s1s8;s8;s11;d1;s1s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:2.0438,1.8399,0;-2.5392,-.4999,0;-2.5392,.5002,0;-.5881,-.8091,0;-.5878,.8091,0;-1.5392,-.4999,0;-1.5391,.5002,0;;2.5792,3.4871,0;1.3006,1.1709,0;1.3003,-1.1712,0;2.0434,-1.8404,0;2.9948,1.5308,0;1.836,2.8181,0;-2.5392,-.9999,0;-3.0392,-.4999,0;-3.0392,.5002,0;-2.5392,1.0002,0;-.1551,-1.0592,0;-.7915,-1.2658,0;-.7911,1.2659,0;-.1548,1.0591,0;-1.6175,-.9937,0;-1.6173,.9941,0;2.2447,3.8588,0;2.9137,3.1155,0;2.9508,3.8217,0;1.6351,.7993,0;.9661,1.5425,0;.9657,-1.5427,0;1.6349,-.7997,0;1.9393,-2.3295,0;2.5189,-1.686,0;

Duplicates DB12493_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12493_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12493_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12493_p0.sdf

Formula	C₁₁H₁₉NO₂
MW	197.28
InChIKey	ASBDKEXHKWHAPE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	2.0149
PSA	52.32
MR	54.4954
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.59765
PM7_Total_Energy_ev	-2384.38134
PM7_Electronic_Energy_ev	-15507.87139
PM7_Dipole_Debye	2.03363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.579
PM7_LUMO_Energy_ev	1.326
PM7_COSMO_Area_square_ang	234.32
PM7_COSMO_Volue_cubic_ang	258.94
PM7_Electron_Affinity_ev	-1.326
PM7_Ionization_Energy_ev	9.579
PM7_Energy_Gap_ev	10.905
PM7_Global_Hardness_ev	5.4525
PM7_Global_Softness_ev	0.18340210912425492
PM7_Chemical_Potential_ev	-4.1265
PM7_Electronigativity_ev	4.1265
PM7_Back_Donation_Energy_ev	-1.363125
PM7_Electrophilicity_ev	1.5614857634112793
OPENEYE_Name	methyl 2-[(1~{R},5~{S})-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetate
SMILES	C(=O)(CC1(CC2CCC2C1)CN)OC
Canonical_SMILES	NC[C@@]1(C[C@H]2[C@@H](C1)CC2)CC(=O)OC
InChI	1/C11H19NO2/c1-14-10(13)6-11(7-12)4-8-2-3-9(8)5-11/h8-9H,2-7,12H2,1H3
InChI_3D	1S/C11H19NO2/c1-14-10(13)6-11(7-12)4-8-2-3-9(8)5-11/h8-9H,2-7,12H2,1H3/t8-,9+,11+
AuxInfo	1/0/N:9,2,3,4,5,10,11,6,7,1,8,12,13,14/E:(2,3)(4,5)(8,9)/rA:33cCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2s4;s3s5s6;s4s5;;s1s8;s8;s11;d1;s1s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:2.0438,1.8399,0;-2.5392,-.4999,0;-2.5392,.5002,0;-.5881,-.8091,0;-.5878,.8091,0;-1.5392,-.4999,0;-1.5391,.5002,0;;2.5792,3.4871,0;1.3006,1.1709,0;1.3003,-1.1712,0;2.0434,-1.8404,0;2.9948,1.5308,0;1.836,2.8181,0;-2.5392,-.9999,0;-3.0392,-.4999,0;-3.0392,.5002,0;-2.5392,1.0002,0;-.1551,-1.0592,0;-.7915,-1.2658,0;-.7911,1.2659,0;-.1548,1.0591,0;-1.6175,-.9937,0;-1.6173,.9941,0;2.2447,3.8588,0;2.9137,3.1155,0;2.9508,3.8217,0;1.6351,.7993,0;.9661,1.5425,0;.9657,-1.5427,0;1.6349,-.7997,0;1.9393,-2.3295,0;2.5189,-1.686,0;
Duplicates	DB12493_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12493_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12493_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12493_p0.sdf