CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02725_p7 (3000)

Formula C₁₀H₁₇N₂O₂

MW 197.26

InChIKey LAJWZJCOWPUSOA-AAILOGBSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.92

logP -1.1856

PSA 92.58

MR 56.824

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.49176

PM7_Total_Energy_ev -2413.1217

PM7_Electronic_Energy_ev -15549.20273

PM7_Dipole_Debye 7.42511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.13

PM7_LUMO_Energy_ev -3.406

PM7_COSMO_Area_square_ang 215.96

PM7_COSMO_Volue_cubic_ang 245.47

PM7_Electron_Affinity_ev 3.406

PM7_Ionization_Energy_ev 12.13

PM7_Energy_Gap_ev 8.724

PM7_Global_Hardness_ev 4.362

PM7_Global_Softness_ev 0.22925263640531865

PM7_Chemical_Potential_ev -7.768

PM7_Electronigativity_ev 7.768

PM7_Back_Donation_Energy_ev -1.0905

PM7_Electrophilicity_ev 6.9167611187528655

OPENEYE_Name (2~{S})-2-azaniumyl-4-(4-azaniumylcyclohexa-2,5-dien-1-yl)butanoate

SMILES C1=CC(C=CC1CCC(C(=O)[O-])[NH3+])[NH3+]

Canonical_SMILES [NH3+][C@H](C(=O)O)CC[C@@H]1C=C[C@H](C=C1)[NH3+]

InChI 1/C10H16N2O2/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,7-9H,3,6,11-12H2,(H,13,14)/p+1/fC10H17N2O2/h11-12H/q+1

InChI_3D 1S/C10H16N2O2/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,7-9H,3,6,11-12H2,(H,13,14)/p+2/t7-,8-,9-/m0/s1

AuxInfo 1/1/N:1,2,8,3,4,9,6,7,10,5,11,12,13,14/E:(1,2)(4,5)(13,14)/F:m/E:m/rA:31cCCCCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1s2;s3s4;s6;s8;s5s9;s7;s10;d5;s5;s1;s2;s3;s4;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s11;s12;/rC:.8675,-.4975,0;0,1.0052,0;1.735,0,0;.8675,1.5129,0;-1.961,-2.4809,0;;1.735,1.0052,0;-.3402,-.9404,0;-.6804,-1.8807,0;-1.0206,-2.8211,0;2.0807,1.9435,0;-1.3608,-3.7614,0;-2.1365,-1.4964,0;-2.7258,-3.1251,0;.8675,-.9975,0;-.4337,1.2539,0;2.1676,-.2506,0;.8675,2.0129,0;-.4925,.0863,0;2.2272,.9174,0;.13,-1.1105,0;-.8104,-.7703,0;-.2102,-2.0508,0;-1.1506,-1.7106,0;-.5504,-2.9912,0;1.6115,2.1164,0;2.5499,1.7707,0;-.8906,-3.9315,0;-1.831,-3.5913,0;2.2536,2.4127,0;-1.5309,-4.2316,0;

Duplicates DB02725_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02725_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02725_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02725_p7.sdf

Formula	C₁₀H₁₇N₂O₂
MW	197.26
InChIKey	LAJWZJCOWPUSOA-AAILOGBSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.92
logP	-1.1856
PSA	92.58
MR	56.824
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.49176
PM7_Total_Energy_ev	-2413.1217
PM7_Electronic_Energy_ev	-15549.20273
PM7_Dipole_Debye	7.42511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.13
PM7_LUMO_Energy_ev	-3.406
PM7_COSMO_Area_square_ang	215.96
PM7_COSMO_Volue_cubic_ang	245.47
PM7_Electron_Affinity_ev	3.406
PM7_Ionization_Energy_ev	12.13
PM7_Energy_Gap_ev	8.724
PM7_Global_Hardness_ev	4.362
PM7_Global_Softness_ev	0.22925263640531865
PM7_Chemical_Potential_ev	-7.768
PM7_Electronigativity_ev	7.768
PM7_Back_Donation_Energy_ev	-1.0905
PM7_Electrophilicity_ev	6.9167611187528655
OPENEYE_Name	(2~{S})-2-azaniumyl-4-(4-azaniumylcyclohexa-2,5-dien-1-yl)butanoate
SMILES	C1=CC(C=CC1CCC(C(=O)[O-])[NH3+])[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)O)CC[C@@H]1C=C[C@H](C=C1)[NH3+]
InChI	1/C10H16N2O2/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,7-9H,3,6,11-12H2,(H,13,14)/p+1/fC10H17N2O2/h11-12H/q+1
InChI_3D	1S/C10H16N2O2/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,7-9H,3,6,11-12H2,(H,13,14)/p+2/t7-,8-,9-/m0/s1
AuxInfo	1/1/N:1,2,8,3,4,9,6,7,10,5,11,12,13,14/E:(1,2)(4,5)(13,14)/F:m/E:m/rA:31cCCCCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1s2;s3s4;s6;s8;s5s9;s7;s10;d5;s5;s1;s2;s3;s4;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s11;s12;/rC:.8675,-.4975,0;0,1.0052,0;1.735,0,0;.8675,1.5129,0;-1.961,-2.4809,0;;1.735,1.0052,0;-.3402,-.9404,0;-.6804,-1.8807,0;-1.0206,-2.8211,0;2.0807,1.9435,0;-1.3608,-3.7614,0;-2.1365,-1.4964,0;-2.7258,-3.1251,0;.8675,-.9975,0;-.4337,1.2539,0;2.1676,-.2506,0;.8675,2.0129,0;-.4925,.0863,0;2.2272,.9174,0;.13,-1.1105,0;-.8104,-.7703,0;-.2102,-2.0508,0;-1.1506,-1.7106,0;-.5504,-2.9912,0;1.6115,2.1164,0;2.5499,1.7707,0;-.8906,-3.9315,0;-1.831,-3.5913,0;2.2536,2.4127,0;-1.5309,-4.2316,0;
Duplicates	DB02725_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02725_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02725_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02725_p7.sdf