CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00302_p0 (269)

Formula C₈H₁₅NO₂

MW 157.21

InChIKey GYDJEQRTZSCIOI-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 1.5364

PSA 63.32

MR 42.9352

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.18341

PM7_Total_Energy_ev -1963.04438

PM7_Electronic_Energy_ev -10781.71284

PM7_Dipole_Debye 1.36694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.717

PM7_LUMO_Energy_ev 0.736

PM7_COSMO_Area_square_ang 196.17

PM7_COSMO_Volue_cubic_ang 204.49

PM7_Electron_Affinity_ev -0.736

PM7_Ionization_Energy_ev 9.717

PM7_Energy_Gap_ev 10.453

PM7_Global_Hardness_ev 5.2265

PM7_Global_Softness_ev 0.19133263178035015

PM7_Chemical_Potential_ev -4.4905

PM7_Electronigativity_ev 4.4905

PM7_Back_Donation_Energy_ev -1.306625

PM7_Electrophilicity_ev 1.9290720606524443

OPENEYE_Name 4-(aminomethyl)cyclohexanecarboxylic acid

SMILES C(=O)(C1CCC(CC1)CN)O

Canonical_SMILES NC[C@@H]1CC[C@H](CC1)C(=O)O

InChI 1/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/f/h10H

InChI_3D 1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-

AuxInfo 1/1/N:4,5,2,3,8,7,6,1,9,10,11/E:(1,2)(3,4)(10,11)/F:4,5,2,3,8,7,6,1,9,11,10/E:(1,2)(3,4)/rA:26nCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4s5;s7;s8;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s11;/rC:1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.1275,3.3488,0;-1.7718,4.1135,0;.7807,-2.281,0;2.1086,-1.169,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.3221,2.3928,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.6017,4.5837,0;-2.264,4.0257,0;2.4296,-1.5523,0;

Duplicates DB00302_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00302_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00302_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00302_p0.sdf

Formula	C₈H₁₅NO₂
MW	157.21
InChIKey	GYDJEQRTZSCIOI-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	1.5364
PSA	63.32
MR	42.9352
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.18341
PM7_Total_Energy_ev	-1963.04438
PM7_Electronic_Energy_ev	-10781.71284
PM7_Dipole_Debye	1.36694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.717
PM7_LUMO_Energy_ev	0.736
PM7_COSMO_Area_square_ang	196.17
PM7_COSMO_Volue_cubic_ang	204.49
PM7_Electron_Affinity_ev	-0.736
PM7_Ionization_Energy_ev	9.717
PM7_Energy_Gap_ev	10.453
PM7_Global_Hardness_ev	5.2265
PM7_Global_Softness_ev	0.19133263178035015
PM7_Chemical_Potential_ev	-4.4905
PM7_Electronigativity_ev	4.4905
PM7_Back_Donation_Energy_ev	-1.306625
PM7_Electrophilicity_ev	1.9290720606524443
OPENEYE_Name	4-(aminomethyl)cyclohexanecarboxylic acid
SMILES	C(=O)(C1CCC(CC1)CN)O
Canonical_SMILES	NC[C@@H]1CC[C@H](CC1)C(=O)O
InChI	1/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/f/h10H
InChI_3D	1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-
AuxInfo	1/1/N:4,5,2,3,8,7,6,1,9,10,11/E:(1,2)(3,4)(10,11)/F:4,5,2,3,8,7,6,1,9,11,10/E:(1,2)(3,4)/rA:26nCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4s5;s7;s8;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s11;/rC:1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.1275,3.3488,0;-1.7718,4.1135,0;.7807,-2.281,0;2.1086,-1.169,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.3221,2.3928,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.6017,4.5837,0;-2.264,4.0257,0;2.4296,-1.5523,0;
Duplicates	DB00302_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00302_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00302_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00302_p0.sdf