CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02884_p7 (3162)

Formula C₉H₁₇NO₂

MW 171.24

InChIKey ORQXBVXKBGUSBA-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 30

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.45

logP 0.6519

PSA 64.94

MR 48.9999

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.92489

PM7_Total_Energy_ev -2111.895

PM7_Electronic_Energy_ev -12303.86524

PM7_Dipole_Debye 11.05375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.354

PM7_LUMO_Energy_ev 0.688

PM7_COSMO_Area_square_ang 211.01

PM7_COSMO_Volue_cubic_ang 225.64

PM7_Electron_Affinity_ev -0.688

PM7_Ionization_Energy_ev 9.354

PM7_Energy_Gap_ev 10.042

PM7_Global_Hardness_ev 5.021

PM7_Global_Softness_ev 0.19916351324437362

PM7_Chemical_Potential_ev -4.333

PM7_Electronigativity_ev 4.333

PM7_Back_Donation_Energy_ev -1.25525

PM7_Electrophilicity_ev 1.8696364270065724

OPENEYE_Name (2~{S})-2-azaniumyl-3-cyclohexyl-propanoate

SMILES C(=O)(C(CC1CCCCC1)[NH3+])[O-]

Canonical_SMILES [NH3+][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/h10H

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)/p+1/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:m/E:m/rA:29cCCCCCCCCCN+OO-HHHHHHHHHHHHHHHHH/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;s10;/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;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.7382,5.2607,0;

Duplicates DB02884_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02884_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02884_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02884_p7.sdf

Formula	C₉H₁₇NO₂
MW	171.24
InChIKey	ORQXBVXKBGUSBA-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	30
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.45
logP	0.6519
PSA	64.94
MR	48.9999
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.92489
PM7_Total_Energy_ev	-2111.895
PM7_Electronic_Energy_ev	-12303.86524
PM7_Dipole_Debye	11.05375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.354
PM7_LUMO_Energy_ev	0.688
PM7_COSMO_Area_square_ang	211.01
PM7_COSMO_Volue_cubic_ang	225.64
PM7_Electron_Affinity_ev	-0.688
PM7_Ionization_Energy_ev	9.354
PM7_Energy_Gap_ev	10.042
PM7_Global_Hardness_ev	5.021
PM7_Global_Softness_ev	0.19916351324437362
PM7_Chemical_Potential_ev	-4.333
PM7_Electronigativity_ev	4.333
PM7_Back_Donation_Energy_ev	-1.25525
PM7_Electrophilicity_ev	1.8696364270065724
OPENEYE_Name	(2~{S})-2-azaniumyl-3-cyclohexyl-propanoate
SMILES	C(=O)(C(CC1CCCCC1)[NH3+])[O-]
Canonical_SMILES	[NH3+][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/h10H
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)/p+1/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:m/E:m/rA:29cCCCCCCCCCN+OO-HHHHHHHHHHHHHHHHH/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;s10;/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;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.7382,5.2607,0;
Duplicates	DB02884_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02884_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02884_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02884_p7.sdf