CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02870 (3145)

Formula C₉H₁₁N

MW 133.19

InChIKey LQFLWKPCQITJIH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 2.3575

PSA 12.03

MR 44.8877

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.6118

PM7_Total_Energy_ev -1439.15973

PM7_Electronic_Energy_ev -7375.02527

PM7_Dipole_Debye 2.2964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.086

PM7_LUMO_Energy_ev 0.424

PM7_COSMO_Area_square_ang 187.58

PM7_COSMO_Volue_cubic_ang 183.18

PM7_Electron_Affinity_ev -0.424

PM7_Ionization_Energy_ev 8.086

PM7_Energy_Gap_ev 8.51

PM7_Global_Hardness_ev 4.255

PM7_Global_Softness_ev 0.23501762632197415

PM7_Chemical_Potential_ev -3.831

PM7_Electronigativity_ev 3.831

PM7_Back_Donation_Energy_ev -1.06375

PM7_Electrophilicity_ev 1.7246252643948297

OPENEYE_Name ~{N}-allylaniline

SMILES c1ccc(cc1)NCC=C

Canonical_SMILES C=CCNc1ccccc1

InChI 1/C9H11N/c1-2-8-10-9-6-4-3-5-7-9/h2-7,10H,1,8H2

InChI_3D 1S/C9H11N/c1-2-8-10-9-6-4-3-5-7-9/h2-7,10H,1,8H2

AuxInfo 1/0/N:7,8,1,2,3,4,5,9,6,10/E:(4,5)(6,7)/rA:21nCCCCCCCCCNHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;s6s9;s1;s2;s3;s4;s5;s7;s7;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,5.0104,0;-1.7321,4.0104,0;-.866,3.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1651,5.2604,0;-1.299,5.2604,0;-2.1651,3.7604,0;-.616,3.9434,0;-1.116,3.0774,0;.433,3.2604,0;

Duplicates DB02870

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02870.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02870.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02870.sdf

Formula	C₉H₁₁N
MW	133.19
InChIKey	LQFLWKPCQITJIH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	2.3575
PSA	12.03
MR	44.8877
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.6118
PM7_Total_Energy_ev	-1439.15973
PM7_Electronic_Energy_ev	-7375.02527
PM7_Dipole_Debye	2.2964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.086
PM7_LUMO_Energy_ev	0.424
PM7_COSMO_Area_square_ang	187.58
PM7_COSMO_Volue_cubic_ang	183.18
PM7_Electron_Affinity_ev	-0.424
PM7_Ionization_Energy_ev	8.086
PM7_Energy_Gap_ev	8.51
PM7_Global_Hardness_ev	4.255
PM7_Global_Softness_ev	0.23501762632197415
PM7_Chemical_Potential_ev	-3.831
PM7_Electronigativity_ev	3.831
PM7_Back_Donation_Energy_ev	-1.06375
PM7_Electrophilicity_ev	1.7246252643948297
OPENEYE_Name	~{N}-allylaniline
SMILES	c1ccc(cc1)NCC=C
Canonical_SMILES	C=CCNc1ccccc1
InChI	1/C9H11N/c1-2-8-10-9-6-4-3-5-7-9/h2-7,10H,1,8H2
InChI_3D	1S/C9H11N/c1-2-8-10-9-6-4-3-5-7-9/h2-7,10H,1,8H2
AuxInfo	1/0/N:7,8,1,2,3,4,5,9,6,10/E:(4,5)(6,7)/rA:21nCCCCCCCCCNHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;s6s9;s1;s2;s3;s4;s5;s7;s7;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,5.0104,0;-1.7321,4.0104,0;-.866,3.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1651,5.2604,0;-1.299,5.2604,0;-2.1651,3.7604,0;-.616,3.9434,0;-1.116,3.0774,0;.433,3.2604,0;
Duplicates	DB02870
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02870.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02870.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02870.sdf