CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180965 (96713)

Formula C₁₁H₁₅NO

MW 177.25

InChIKey JLNGEXDJAQASHD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 2.1686

PSA 20.31

MR 53.9535

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.83499

PM7_Total_Energy_ev -2035.27806

PM7_Electronic_Energy_ev -12293.64197

PM7_Dipole_Debye 4.35369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.216

PM7_LUMO_Energy_ev -0.109

PM7_COSMO_Area_square_ang 220.33

PM7_COSMO_Volue_cubic_ang 238.23

PM7_Electron_Affinity_ev 0.109

PM7_Ionization_Energy_ev 9.216

PM7_Energy_Gap_ev 9.107

PM7_Global_Hardness_ev 4.5535

PM7_Global_Softness_ev 0.21961128802020424

PM7_Chemical_Potential_ev -4.6625

PM7_Electronigativity_ev 4.6625

PM7_Back_Donation_Energy_ev -1.138375

PM7_Electrophilicity_ev 2.387054600856484

OPENEYE_Name ~{N},~{N}-diethylbenzamide

SMILES c1ccc(cc1)C(=O)N(CC)CC

Canonical_SMILES CCN(C(=O)c1ccccc1)CC

InChI 1/C11H15NO/c1-3-12(4-2)11(13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3

InChI_3D 1S/C11H15NO/c1-3-12(4-2)11(13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3

AuxInfo 1/0/N:8,9,10,11,1,2,3,4,5,6,7,12,13/E:(1,2)(3,4)(6,7)(8,9)/rA:28nCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s8;s9;s7s10s11;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;-2.5981,3.2604,0;-.866,6.2604,0;-1.7321,3.7604,0;-.866,5.2604,0;-.866,4.2604,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3481,2.8274,0;-2.8481,3.6934,0;-3.0311,3.0104,0;-1.366,6.2604,0;-.366,6.2604,0;-.866,6.7604,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-.366,5.2604,0;-1.366,5.2604,0;

Duplicates ChEBI180965

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180965.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180965.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180965.sdf

Formula	C₁₁H₁₅NO
MW	177.25
InChIKey	JLNGEXDJAQASHD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	2.1686
PSA	20.31
MR	53.9535
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.83499
PM7_Total_Energy_ev	-2035.27806
PM7_Electronic_Energy_ev	-12293.64197
PM7_Dipole_Debye	4.35369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.216
PM7_LUMO_Energy_ev	-0.109
PM7_COSMO_Area_square_ang	220.33
PM7_COSMO_Volue_cubic_ang	238.23
PM7_Electron_Affinity_ev	0.109
PM7_Ionization_Energy_ev	9.216
PM7_Energy_Gap_ev	9.107
PM7_Global_Hardness_ev	4.5535
PM7_Global_Softness_ev	0.21961128802020424
PM7_Chemical_Potential_ev	-4.6625
PM7_Electronigativity_ev	4.6625
PM7_Back_Donation_Energy_ev	-1.138375
PM7_Electrophilicity_ev	2.387054600856484
OPENEYE_Name	~{N},~{N}-diethylbenzamide
SMILES	c1ccc(cc1)C(=O)N(CC)CC
Canonical_SMILES	CCN(C(=O)c1ccccc1)CC
InChI	1/C11H15NO/c1-3-12(4-2)11(13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
InChI_3D	1S/C11H15NO/c1-3-12(4-2)11(13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
AuxInfo	1/0/N:8,9,10,11,1,2,3,4,5,6,7,12,13/E:(1,2)(3,4)(6,7)(8,9)/rA:28nCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s8;s9;s7s10s11;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;-2.5981,3.2604,0;-.866,6.2604,0;-1.7321,3.7604,0;-.866,5.2604,0;-.866,4.2604,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3481,2.8274,0;-2.8481,3.6934,0;-3.0311,3.0104,0;-1.366,6.2604,0;-.366,6.2604,0;-.866,6.7604,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-.366,5.2604,0;-1.366,5.2604,0;
Duplicates	ChEBI180965
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180965.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180965.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180965.sdf