CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44305_s0_p0 (13355)

Formula C₁₁H₁₇N

MW 163.26

InChIKey NLSQENXHYZSNFE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 3.0568

PSA 26.02

MR 53.3434

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.82732

PM7_Total_Energy_ev -1767.05533

PM7_Electronic_Energy_ev -10522.85342

PM7_Dipole_Debye 1.63214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.423

PM7_LUMO_Energy_ev 0.215

PM7_COSMO_Area_square_ang 227.4

PM7_COSMO_Volue_cubic_ang 236.38

PM7_Electron_Affinity_ev -0.215

PM7_Ionization_Energy_ev 9.423

PM7_Energy_Gap_ev 9.638

PM7_Global_Hardness_ev 4.819

PM7_Global_Softness_ev 0.20751193193608633

PM7_Chemical_Potential_ev -4.604

PM7_Electronigativity_ev 4.604

PM7_Back_Donation_Energy_ev -1.20475

PM7_Electrophilicity_ev 2.1992961195268728

OPENEYE_Name (3~{R})-1-phenylpentan-3-amine

SMILES c1ccc(cc1)CCC(CC)N

Canonical_SMILES CC[C@H](CCc1ccccc1)N

InChI 1/C11H17N/c1-2-11(12)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9,12H2,1H3

InChI_3D 1S/C11H17N/c1-2-11(12)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9,12H2,1H3/t11-/m1/s1

AuxInfo 1/0/N:7,9,1,2,3,4,5,8,10,6,11,12/E:(4,5)(6,7)/rA:29cCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8;s9s10;s11;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4,3.0104,0;0,3.0104,0;-3,3.0104,0;-1,3.0104,0;-2,3.0104,0;-2,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4,2.5104,0;-4,3.5104,0;-4.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-3,3.5104,0;-3,2.5104,0;-1,2.5104,0;-1,3.5104,0;-2,2.5104,0;-2.433,4.2604,0;-1.567,4.2604,0;

Duplicates ChEBI44305_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44305_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44305_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44305_s0_p0.sdf

Formula	C₁₁H₁₇N
MW	163.26
InChIKey	NLSQENXHYZSNFE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	3.0568
PSA	26.02
MR	53.3434
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.82732
PM7_Total_Energy_ev	-1767.05533
PM7_Electronic_Energy_ev	-10522.85342
PM7_Dipole_Debye	1.63214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.423
PM7_LUMO_Energy_ev	0.215
PM7_COSMO_Area_square_ang	227.4
PM7_COSMO_Volue_cubic_ang	236.38
PM7_Electron_Affinity_ev	-0.215
PM7_Ionization_Energy_ev	9.423
PM7_Energy_Gap_ev	9.638
PM7_Global_Hardness_ev	4.819
PM7_Global_Softness_ev	0.20751193193608633
PM7_Chemical_Potential_ev	-4.604
PM7_Electronigativity_ev	4.604
PM7_Back_Donation_Energy_ev	-1.20475
PM7_Electrophilicity_ev	2.1992961195268728
OPENEYE_Name	(3~{R})-1-phenylpentan-3-amine
SMILES	c1ccc(cc1)CCC(CC)N
Canonical_SMILES	CC[C@H](CCc1ccccc1)N
InChI	1/C11H17N/c1-2-11(12)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9,12H2,1H3
InChI_3D	1S/C11H17N/c1-2-11(12)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9,12H2,1H3/t11-/m1/s1
AuxInfo	1/0/N:7,9,1,2,3,4,5,8,10,6,11,12/E:(4,5)(6,7)/rA:29cCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8;s9s10;s11;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4,3.0104,0;0,3.0104,0;-3,3.0104,0;-1,3.0104,0;-2,3.0104,0;-2,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4,2.5104,0;-4,3.5104,0;-4.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-3,3.5104,0;-3,2.5104,0;-1,2.5104,0;-1,3.5104,0;-2,2.5104,0;-2.433,4.2604,0;-1.567,4.2604,0;
Duplicates	ChEBI44305_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44305_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44305_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44305_s0_p0.sdf