CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3231 (1130)

Formula C₁₁H₁₅NO₂

MW 193.25

InChIKey IUWVALYLNVXWKX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 2.8069

PSA 52.32

MR 56.5469

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.4724

PM7_Total_Energy_ev -2330.94538

PM7_Electronic_Energy_ev -13255.82081

PM7_Dipole_Debye 3.85287

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.76

PM7_LUMO_Energy_ev -0.13

PM7_COSMO_Area_square_ang 245.66

PM7_COSMO_Volue_cubic_ang 247.64

PM7_Electron_Affinity_ev 0.13

PM7_Ionization_Energy_ev 8.76

PM7_Energy_Gap_ev 8.63

PM7_Global_Hardness_ev 4.315

PM7_Global_Softness_ev 0.23174971031286212

PM7_Chemical_Potential_ev -4.445

PM7_Electronigativity_ev 4.445

PM7_Back_Donation_Energy_ev -1.07875

PM7_Electrophilicity_ev 2.289458285052144

OPENEYE_Name butyl 4-aminobenzoate

SMILES c1cc(ccc1C(=O)OCCCC)N

Canonical_SMILES CCCCOC(=O)c1ccc(cc1)N

InChI 1/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3

InChI_3D 1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3

AuxInfo 1/0/N:8,9,10,1,2,3,4,11,5,6,7,12,13,14/E:(4,5)(6,7)/rA:29nCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s9;s10;s6;d7;s7s11;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-5.5,0;.866,-4.5,0;.866,-3.5,0;.866,-2.5,0;0,3.0104,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,-5.5,0;.366,-5.5,0;.866,-6,0;.366,-4.5,0;1.366,-4.5,0;.366,-3.5,0;1.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates ChEBI3231;ChEBI86300_m1;ChEBI86300_m3;ChEBI86302_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3231.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3231.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3231.sdf

Formula	C₁₁H₁₅NO₂
MW	193.25
InChIKey	IUWVALYLNVXWKX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	2.8069
PSA	52.32
MR	56.5469
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.4724
PM7_Total_Energy_ev	-2330.94538
PM7_Electronic_Energy_ev	-13255.82081
PM7_Dipole_Debye	3.85287
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.76
PM7_LUMO_Energy_ev	-0.13
PM7_COSMO_Area_square_ang	245.66
PM7_COSMO_Volue_cubic_ang	247.64
PM7_Electron_Affinity_ev	0.13
PM7_Ionization_Energy_ev	8.76
PM7_Energy_Gap_ev	8.63
PM7_Global_Hardness_ev	4.315
PM7_Global_Softness_ev	0.23174971031286212
PM7_Chemical_Potential_ev	-4.445
PM7_Electronigativity_ev	4.445
PM7_Back_Donation_Energy_ev	-1.07875
PM7_Electrophilicity_ev	2.289458285052144
OPENEYE_Name	butyl 4-aminobenzoate
SMILES	c1cc(ccc1C(=O)OCCCC)N
Canonical_SMILES	CCCCOC(=O)c1ccc(cc1)N
InChI	1/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3
InChI_3D	1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3
AuxInfo	1/0/N:8,9,10,1,2,3,4,11,5,6,7,12,13,14/E:(4,5)(6,7)/rA:29nCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s9;s10;s6;d7;s7s11;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-5.5,0;.866,-4.5,0;.866,-3.5,0;.866,-2.5,0;0,3.0104,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,-5.5,0;.366,-5.5,0;.866,-6,0;.366,-4.5,0;1.366,-4.5,0;.366,-3.5,0;1.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	ChEBI3231;ChEBI86300_m1;ChEBI86300_m3;ChEBI86302_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3231.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3231.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3231.sdf