CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02884_p0 (3161)

Formula C₉H₁₇NO₂

MW 171.24

InChIKey ORQXBVXKBGUSBA-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 1

Chiral_Centers 1

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 -1.16

logP 2.069

PSA 63.32

MR 47.7422

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.59823

PM7_Total_Energy_ev -2112.88461

PM7_Electronic_Energy_ev -12244.02717

PM7_Dipole_Debye 1.43986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.237

PM7_LUMO_Energy_ev 0.437

PM7_COSMO_Area_square_ang 213.81

PM7_COSMO_Volue_cubic_ang 228.5

PM7_Electron_Affinity_ev -0.437

PM7_Ionization_Energy_ev 10.237

PM7_Energy_Gap_ev 10.674

PM7_Global_Hardness_ev 5.337

PM7_Global_Softness_ev 0.18737118231216038

PM7_Chemical_Potential_ev -4.9

PM7_Electronigativity_ev 4.9

PM7_Back_Donation_Energy_ev -1.33425

PM7_Electrophilicity_ev 2.2493910436574853

OPENEYE_Name (2~{S})-2-amino-3-cyclohexyl-propanoic acid

SMILES C(=O)(C(CC1CCCCC1)N)O

Canonical_SMILES N[C@H](C(=O)O)CC1CCCCC1

InChI 1/C9H17NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)/f/h11H

InChI_3D 1S/C9H17NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)/t8-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,8,7,9,1,10,11,12/E:(2,3)(4,5)(11,12)/F:2,3,4,5,6,8,7,9,1,10,12,11/E:(2,3)(4,5)/rA:29cCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s7;s1s8;s9;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s12;/rC:-1.007,4.7578,0;;-.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;-2.4161,4.8783,0;-.0667,4.4177,0;-1.1826,5.7423,0;.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;.3221,2.3928,0;-1.5099,3.0266,0;-.7451,3.6709,0;-2.1542,3.7914,0;-2.9083,4.7905,0;-2.246,5.3485,0;-.8002,6.0644,0;

Duplicates DB02884_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02884_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02884_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02884_p0.sdf

Formula	C₉H₁₇NO₂
MW	171.24
InChIKey	ORQXBVXKBGUSBA-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	1
Chiral_Centers	1
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	-1.16
logP	2.069
PSA	63.32
MR	47.7422
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.59823
PM7_Total_Energy_ev	-2112.88461
PM7_Electronic_Energy_ev	-12244.02717
PM7_Dipole_Debye	1.43986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.237
PM7_LUMO_Energy_ev	0.437
PM7_COSMO_Area_square_ang	213.81
PM7_COSMO_Volue_cubic_ang	228.5
PM7_Electron_Affinity_ev	-0.437
PM7_Ionization_Energy_ev	10.237
PM7_Energy_Gap_ev	10.674
PM7_Global_Hardness_ev	5.337
PM7_Global_Softness_ev	0.18737118231216038
PM7_Chemical_Potential_ev	-4.9
PM7_Electronigativity_ev	4.9
PM7_Back_Donation_Energy_ev	-1.33425
PM7_Electrophilicity_ev	2.2493910436574853
OPENEYE_Name	(2~{S})-2-amino-3-cyclohexyl-propanoic acid
SMILES	C(=O)(C(CC1CCCCC1)N)O
Canonical_SMILES	N[C@H](C(=O)O)CC1CCCCC1
InChI	1/C9H17NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)/f/h11H
InChI_3D	1S/C9H17NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)/t8-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,8,7,9,1,10,11,12/E:(2,3)(4,5)(11,12)/F:2,3,4,5,6,8,7,9,1,10,12,11/E:(2,3)(4,5)/rA:29cCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s7;s1s8;s9;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s12;/rC:-1.007,4.7578,0;;-.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;-2.4161,4.8783,0;-.0667,4.4177,0;-1.1826,5.7423,0;.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;.3221,2.3928,0;-1.5099,3.0266,0;-.7451,3.6709,0;-2.1542,3.7914,0;-2.9083,4.7905,0;-2.246,5.3485,0;-.8002,6.0644,0;
Duplicates	DB02884_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02884_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02884_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02884_p0.sdf