CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27940_p7 (7926)

Formula C₉H₁₃NO₂

MW 167.21

InChIKey FSZMHEMPLAVBQZ-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

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 -2.09

logP 0.348

PSA 64.94

MR 48.0519

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.59305

PM7_Total_Energy_ev -2056.71415

PM7_Electronic_Energy_ev -11193.44929

PM7_Dipole_Debye 11.19146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.354

PM7_LUMO_Energy_ev 0.231

PM7_COSMO_Area_square_ang 201.6

PM7_COSMO_Volue_cubic_ang 212.28

PM7_Electron_Affinity_ev -0.231

PM7_Ionization_Energy_ev 9.354

PM7_Energy_Gap_ev 9.585

PM7_Global_Hardness_ev 4.7925

PM7_Global_Softness_ev 0.20865936358894105

PM7_Chemical_Potential_ev -4.5615

PM7_Electronigativity_ev 4.5615

PM7_Back_Donation_Energy_ev -1.198125

PM7_Electrophilicity_ev 2.1708171361502346

OPENEYE_Name (2~{S})-2-azaniumyl-3-cyclohexa-1,4-dien-1-yl-propanoate

SMILES C1=CCC(=CC1)CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@@H]([NH3+])CC1=CCC=CC1

InChI 1/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-2,5,8H,3-4,6,10H2,(H,11,12)/f/h10H

InChI_3D 1S/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-2,5,8H,3-4,6,10H2,(H,11,12)/p+1/t8-/m0/s1

AuxInfo 1/1/N:1,2,6,7,3,8,4,9,5,10,11,12/E:(11,12)/F:m/E:m/rA:25cCCCCCCCCCN+OO-HHHHHHHHHHHHH/rB:d1;;d3;;s1s3;s2s4;s4;s5s8;s9;d5;s5;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;/rC:.8675,-.4975,0;1.735,0,0;0,1.0052,0;.8675,1.5129,0;1.8675,3.5129,0;;1.735,1.0052,0;.8675,2.5129,0;.8675,3.5129,0;.8675,4.5129,0;2.3675,2.6469,0;2.3675,4.3789,0;.8675,-.9975,0;2.1676,-.2506,0;-.4337,1.2539,0;-.1701,-.4702,0;-.4925,.0863,0;1.9079,1.4744,0;2.2272,.9174,0;.3675,2.5129,0;1.3675,2.5129,0;.3675,3.5129,0;.3675,4.5129,0;1.3675,4.5129,0;.8675,5.0129,0;

Duplicates ChEBI27940_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27940_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27940_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27940_p7.sdf

Formula	C₉H₁₃NO₂
MW	167.21
InChIKey	FSZMHEMPLAVBQZ-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
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	-2.09
logP	0.348
PSA	64.94
MR	48.0519
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.59305
PM7_Total_Energy_ev	-2056.71415
PM7_Electronic_Energy_ev	-11193.44929
PM7_Dipole_Debye	11.19146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.354
PM7_LUMO_Energy_ev	0.231
PM7_COSMO_Area_square_ang	201.6
PM7_COSMO_Volue_cubic_ang	212.28
PM7_Electron_Affinity_ev	-0.231
PM7_Ionization_Energy_ev	9.354
PM7_Energy_Gap_ev	9.585
PM7_Global_Hardness_ev	4.7925
PM7_Global_Softness_ev	0.20865936358894105
PM7_Chemical_Potential_ev	-4.5615
PM7_Electronigativity_ev	4.5615
PM7_Back_Donation_Energy_ev	-1.198125
PM7_Electrophilicity_ev	2.1708171361502346
OPENEYE_Name	(2~{S})-2-azaniumyl-3-cyclohexa-1,4-dien-1-yl-propanoate
SMILES	C1=CCC(=CC1)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@@H]([NH3+])CC1=CCC=CC1
InChI	1/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-2,5,8H,3-4,6,10H2,(H,11,12)/f/h10H
InChI_3D	1S/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-2,5,8H,3-4,6,10H2,(H,11,12)/p+1/t8-/m0/s1
AuxInfo	1/1/N:1,2,6,7,3,8,4,9,5,10,11,12/E:(11,12)/F:m/E:m/rA:25cCCCCCCCCCN+OO-HHHHHHHHHHHHH/rB:d1;;d3;;s1s3;s2s4;s4;s5s8;s9;d5;s5;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;/rC:.8675,-.4975,0;1.735,0,0;0,1.0052,0;.8675,1.5129,0;1.8675,3.5129,0;;1.735,1.0052,0;.8675,2.5129,0;.8675,3.5129,0;.8675,4.5129,0;2.3675,2.6469,0;2.3675,4.3789,0;.8675,-.9975,0;2.1676,-.2506,0;-.4337,1.2539,0;-.1701,-.4702,0;-.4925,.0863,0;1.9079,1.4744,0;2.2272,.9174,0;.3675,2.5129,0;1.3675,2.5129,0;.3675,3.5129,0;.3675,4.5129,0;1.3675,4.5129,0;.8675,5.0129,0;
Duplicates	ChEBI27940_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27940_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27940_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27940_p7.sdf