CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12032_p7 (9764)

Formula C₁₀H₁₉NO₂

MW 185.27

InChIKey IUVMAUQEZFTTFB-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 0.7554

PSA 64.94

MR 53.5469

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.42624

PM7_Total_Energy_ev -2261.80543

PM7_Electronic_Energy_ev -14487.5026

PM7_Dipole_Debye 11.10767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.824

PM7_LUMO_Energy_ev 0.811

PM7_COSMO_Area_square_ang 219.48

PM7_COSMO_Volue_cubic_ang 246.85

PM7_Electron_Affinity_ev -0.811

PM7_Ionization_Energy_ev 8.824

PM7_Energy_Gap_ev 9.635

PM7_Global_Hardness_ev 4.8175

PM7_Global_Softness_ev 0.2075765438505449

PM7_Chemical_Potential_ev -4.0065

PM7_Electronigativity_ev 4.0065

PM7_Back_Donation_Energy_ev -1.204375

PM7_Electrophilicity_ev 1.666013725998962

OPENEYE_Name 2-[(3~{S},4~{S})-1-(azaniumylmethyl)-3,4-dimethyl-cyclopentyl]acetate

SMILES C(=O)(CC1(CC(C(C1)C)C)C[NH3+])[O-]

Canonical_SMILES [NH3+]C[C@]1(CC(=O)O)C[C@@H]([C@H](C1)C)C

InChI 1/C10H19NO2/c1-7-3-10(6-11,4-8(7)2)5-9(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13)/f/h11H

InChI_3D 1S/C10H19NO2/c1-7-3-10(6-11,4-8(7)2)5-9(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13)/p+1/t7-,8-/m0/s1

AuxInfo 1/1/N:7,8,2,3,9,10,4,5,1,6,11,12,13/E:(1,2)(3,4)(7,8)(12,13)/F:m/E:m/rA:32cCCCCCCCCCCN+OO-HHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s6;s6;s10;d1;s1;s2;s2;s3;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:-3.8209,-.165,0;-1.0014,0,0;-.5007,1.5426,0;;.3117,.9519,0;-1.3079,.9519,0;1.7112,-.3665,0;1.1882,2.4666,0;-2.9071,.2411,0;-2.185,2.4662,0;-2.6862,3.3315,0;-4.6295,.4232,0;-3.926,-1.1595,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;.7681,.7478,0;1.8159,.1225,0;1.6065,-.8554,0;2.2001,-.4712,0;.7555,2.717,0;1.621,2.2161,0;1.4387,2.8993,0;-3.1101,.698,0;-2.704,-.2158,0;-2.6177,2.2156,0;-1.7524,2.7168,0;-3.1189,3.0809,0;-2.2536,3.5821,0;-2.9368,3.7642,0;

Duplicates DB12032_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12032_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12032_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12032_p7.sdf

Formula	C₁₀H₁₉NO₂
MW	185.27
InChIKey	IUVMAUQEZFTTFB-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	0.7554
PSA	64.94
MR	53.5469
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.42624
PM7_Total_Energy_ev	-2261.80543
PM7_Electronic_Energy_ev	-14487.5026
PM7_Dipole_Debye	11.10767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.824
PM7_LUMO_Energy_ev	0.811
PM7_COSMO_Area_square_ang	219.48
PM7_COSMO_Volue_cubic_ang	246.85
PM7_Electron_Affinity_ev	-0.811
PM7_Ionization_Energy_ev	8.824
PM7_Energy_Gap_ev	9.635
PM7_Global_Hardness_ev	4.8175
PM7_Global_Softness_ev	0.2075765438505449
PM7_Chemical_Potential_ev	-4.0065
PM7_Electronigativity_ev	4.0065
PM7_Back_Donation_Energy_ev	-1.204375
PM7_Electrophilicity_ev	1.666013725998962
OPENEYE_Name	2-[(3~{S},4~{S})-1-(azaniumylmethyl)-3,4-dimethyl-cyclopentyl]acetate
SMILES	C(=O)(CC1(CC(C(C1)C)C)C[NH3+])[O-]
Canonical_SMILES	[NH3+]C[C@]1(CC(=O)O)C[C@@H]([C@H](C1)C)C
InChI	1/C10H19NO2/c1-7-3-10(6-11,4-8(7)2)5-9(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13)/f/h11H
InChI_3D	1S/C10H19NO2/c1-7-3-10(6-11,4-8(7)2)5-9(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13)/p+1/t7-,8-/m0/s1
AuxInfo	1/1/N:7,8,2,3,9,10,4,5,1,6,11,12,13/E:(1,2)(3,4)(7,8)(12,13)/F:m/E:m/rA:32cCCCCCCCCCCN+OO-HHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s6;s6;s10;d1;s1;s2;s2;s3;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:-3.8209,-.165,0;-1.0014,0,0;-.5007,1.5426,0;;.3117,.9519,0;-1.3079,.9519,0;1.7112,-.3665,0;1.1882,2.4666,0;-2.9071,.2411,0;-2.185,2.4662,0;-2.6862,3.3315,0;-4.6295,.4232,0;-3.926,-1.1595,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;.7681,.7478,0;1.8159,.1225,0;1.6065,-.8554,0;2.2001,-.4712,0;.7555,2.717,0;1.621,2.2161,0;1.4387,2.8993,0;-3.1101,.698,0;-2.704,-.2158,0;-2.6177,2.2156,0;-1.7524,2.7168,0;-3.1189,3.0809,0;-2.2536,3.5821,0;-2.9368,3.7642,0;
Duplicates	DB12032_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12032_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12032_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12032_p7.sdf