CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03409_p0 (3689)

Formula C₉H₁₅NO₂

MW 169.22

InChIKey CQYBNXGHMBNGCG-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.59

logP 1.3205

PSA 49.33

MR 49.6375

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.26362

PM7_Total_Energy_ev -2085.25308

PM7_Electronic_Energy_ev -12248.53416

PM7_Dipole_Debye 3.13114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.237

PM7_LUMO_Energy_ev 0.912

PM7_COSMO_Area_square_ang 197.48

PM7_COSMO_Volue_cubic_ang 212.96

PM7_Electron_Affinity_ev -0.912

PM7_Ionization_Energy_ev 9.237

PM7_Energy_Gap_ev 10.149

PM7_Global_Hardness_ev 5.0745

PM7_Global_Softness_ev 0.19706375012316485

PM7_Chemical_Potential_ev -4.1625

PM7_Electronigativity_ev 4.1625

PM7_Back_Donation_Energy_ev -1.268625

PM7_Electrophilicity_ev 1.7072032958912209

OPENEYE_Name (2~{S},3~{a}~{S},7~{a}~{S})-2,3,3~{a},4,5,6,7,7~{a}-octahydro-1~{H}-indole-2-carboxylic acid

SMILES C(=O)(C1CC2CCCCC2N1)O

Canonical_SMILES OC(=O)[C@@H]1C[C@H]2[C@@H](N1)CCCC2

InChI 1/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/f/h11H

InChI_3D 1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7-,8-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,8,9,7,1,10,11,12/E:(11,12)/F:2,3,4,5,6,8,9,7,1,10,12,11/rA:27cCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s1s6;s4s6;s5s8;s7s9;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s12;/rC:4.0289,1.1715,0;;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,1.3169,0;4.98,.8625,0;3.8209,2.1496,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;1.3035,.2497,0;1.7898,1.5029,0;2.8483,1.7924,0;4.1924,2.4842,0;

Duplicates DB03409_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03409_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03409_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03409_p0.sdf

Formula	C₉H₁₅NO₂
MW	169.22
InChIKey	CQYBNXGHMBNGCG-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.59
logP	1.3205
PSA	49.33
MR	49.6375
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.26362
PM7_Total_Energy_ev	-2085.25308
PM7_Electronic_Energy_ev	-12248.53416
PM7_Dipole_Debye	3.13114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.237
PM7_LUMO_Energy_ev	0.912
PM7_COSMO_Area_square_ang	197.48
PM7_COSMO_Volue_cubic_ang	212.96
PM7_Electron_Affinity_ev	-0.912
PM7_Ionization_Energy_ev	9.237
PM7_Energy_Gap_ev	10.149
PM7_Global_Hardness_ev	5.0745
PM7_Global_Softness_ev	0.19706375012316485
PM7_Chemical_Potential_ev	-4.1625
PM7_Electronigativity_ev	4.1625
PM7_Back_Donation_Energy_ev	-1.268625
PM7_Electrophilicity_ev	1.7072032958912209
OPENEYE_Name	(2~{S},3~{a}~{S},7~{a}~{S})-2,3,3~{a},4,5,6,7,7~{a}-octahydro-1~{H}-indole-2-carboxylic acid
SMILES	C(=O)(C1CC2CCCCC2N1)O
Canonical_SMILES	OC(=O)[C@@H]1C[C@H]2[C@@H](N1)CCCC2
InChI	1/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/f/h11H
InChI_3D	1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7-,8-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,8,9,7,1,10,11,12/E:(11,12)/F:2,3,4,5,6,8,9,7,1,10,12,11/rA:27cCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s1s6;s4s6;s5s8;s7s9;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s12;/rC:4.0289,1.1715,0;;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,1.3169,0;4.98,.8625,0;3.8209,2.1496,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;1.3035,.2497,0;1.7898,1.5029,0;2.8483,1.7924,0;4.1924,2.4842,0;
Duplicates	DB03409_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03409_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03409_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03409_p0.sdf