CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00996_p0 (1168)

Formula C₉H₁₇NO₂

MW 171.24

InChIKey UGJMXCAKCUNAIE-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 4

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 0.9

logP 2.0706

PSA 63.32

MR 47.4822

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.76464

PM7_Total_Energy_ev -2112.72995

PM7_Electronic_Energy_ev -12737.19159

PM7_Dipole_Debye 3.15194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.436

PM7_LUMO_Energy_ev 1.006

PM7_COSMO_Area_square_ang 203.1

PM7_COSMO_Volue_cubic_ang 226.02

PM7_Electron_Affinity_ev -1.006

PM7_Ionization_Energy_ev 9.436

PM7_Energy_Gap_ev 10.442

PM7_Global_Hardness_ev 5.221

PM7_Global_Softness_ev 0.1915341888527102

PM7_Chemical_Potential_ev -4.215

PM7_Electronigativity_ev 4.215

PM7_Back_Donation_Energy_ev -1.30525

PM7_Electrophilicity_ev 1.7014197471748707

OPENEYE_Name 2-[1-(aminomethyl)cyclohexyl]acetic acid

SMILES C(=O)(CC1(CCCCC1)CN)O

Canonical_SMILES NCC1(CCCCC1)CC(=O)O

InChI 1/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)/f/h11H

InChI_3D 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)

AuxInfo 1/1/N:2,3,4,5,6,8,9,1,7,10,11,12/E:(2,3)(4,5)(11,12)/F:2,3,4,5,6,8,9,1,7,10,12,11/E:(2,3)(4,5)/rA:29nCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s7;s7;s9;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;/rC:-1.7718,4.1135,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;1.1275,3.3488,0;1.7718,4.1135,0;-1.4316,5.0539,0;-2.7563,3.938,0;.321,-.3833,0;-.321,-.3833,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;.7451,3.6709,0;1.5099,3.0266,0;1.6017,4.5837,0;2.264,4.0257,0;-3.0784,4.3203,0;

Duplicates DB00996_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00996_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00996_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00996_p0.sdf

Formula	C₉H₁₇NO₂
MW	171.24
InChIKey	UGJMXCAKCUNAIE-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	4
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	0.9
logP	2.0706
PSA	63.32
MR	47.4822
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.76464
PM7_Total_Energy_ev	-2112.72995
PM7_Electronic_Energy_ev	-12737.19159
PM7_Dipole_Debye	3.15194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.436
PM7_LUMO_Energy_ev	1.006
PM7_COSMO_Area_square_ang	203.1
PM7_COSMO_Volue_cubic_ang	226.02
PM7_Electron_Affinity_ev	-1.006
PM7_Ionization_Energy_ev	9.436
PM7_Energy_Gap_ev	10.442
PM7_Global_Hardness_ev	5.221
PM7_Global_Softness_ev	0.1915341888527102
PM7_Chemical_Potential_ev	-4.215
PM7_Electronigativity_ev	4.215
PM7_Back_Donation_Energy_ev	-1.30525
PM7_Electrophilicity_ev	1.7014197471748707
OPENEYE_Name	2-[1-(aminomethyl)cyclohexyl]acetic acid
SMILES	C(=O)(CC1(CCCCC1)CN)O
Canonical_SMILES	NCC1(CCCCC1)CC(=O)O
InChI	1/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)/f/h11H
InChI_3D	1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
AuxInfo	1/1/N:2,3,4,5,6,8,9,1,7,10,11,12/E:(2,3)(4,5)(11,12)/F:2,3,4,5,6,8,9,1,7,10,12,11/E:(2,3)(4,5)/rA:29nCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s7;s7;s9;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;/rC:-1.7718,4.1135,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;1.1275,3.3488,0;1.7718,4.1135,0;-1.4316,5.0539,0;-2.7563,3.938,0;.321,-.3833,0;-.321,-.3833,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;.7451,3.6709,0;1.5099,3.0266,0;1.6017,4.5837,0;2.264,4.0257,0;-3.0784,4.3203,0;
Duplicates	DB00996_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00996_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00996_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00996_p0.sdf