CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI670_s0_p0 (159)

Formula C₈H₁₁N

MW 121.18

InChIKey RQEUFEKYXDPUSK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 1

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 1.78

logP 2.4066

PSA 26.02

MR 38.9224

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.12105

PM7_Total_Energy_ev -1317.1705

PM7_Electronic_Energy_ev -6717.76903

PM7_Dipole_Debye 1.91106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.472

PM7_LUMO_Energy_ev 0.034

PM7_COSMO_Area_square_ang 168.45

PM7_COSMO_Volue_cubic_ang 167.96

PM7_Electron_Affinity_ev -0.034

PM7_Ionization_Energy_ev 9.472

PM7_Energy_Gap_ev 9.506

PM7_Global_Hardness_ev 4.753

PM7_Global_Softness_ev 0.2103934357248054

PM7_Chemical_Potential_ev -4.719

PM7_Electronigativity_ev 4.719

PM7_Back_Donation_Energy_ev -1.18825

PM7_Electrophilicity_ev 2.342621607405849

OPENEYE_Name (1~{R})-1-phenylethanamine

SMILES c1ccc(cc1)C(C)N

Canonical_SMILES C[C@H](c1ccccc1)N

InChI 1/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3

InChI_3D 1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m1/s1

AuxInfo 1/0/N:7,1,2,3,4,5,8,6,9/E:(3,4)(5,6)/rA:20cCCCCCCCCNHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s8;s1;s2;s3;s4;s5;s7;s7;s7;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;0,3.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;.5,3.0104,0;-1.25,2.5774,0;-1.25,3.4434,0;

Duplicates ChEBI670_s0_p0;ChEBI35321_p0;ChEBI35322_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI670_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI670_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI670_s0_p0.sdf

Formula	C₈H₁₁N
MW	121.18
InChIKey	RQEUFEKYXDPUSK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	1
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	1.78
logP	2.4066
PSA	26.02
MR	38.9224
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.12105
PM7_Total_Energy_ev	-1317.1705
PM7_Electronic_Energy_ev	-6717.76903
PM7_Dipole_Debye	1.91106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.472
PM7_LUMO_Energy_ev	0.034
PM7_COSMO_Area_square_ang	168.45
PM7_COSMO_Volue_cubic_ang	167.96
PM7_Electron_Affinity_ev	-0.034
PM7_Ionization_Energy_ev	9.472
PM7_Energy_Gap_ev	9.506
PM7_Global_Hardness_ev	4.753
PM7_Global_Softness_ev	0.2103934357248054
PM7_Chemical_Potential_ev	-4.719
PM7_Electronigativity_ev	4.719
PM7_Back_Donation_Energy_ev	-1.18825
PM7_Electrophilicity_ev	2.342621607405849
OPENEYE_Name	(1~{R})-1-phenylethanamine
SMILES	c1ccc(cc1)C(C)N
Canonical_SMILES	C[C@H](c1ccccc1)N
InChI	1/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3
InChI_3D	1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m1/s1
AuxInfo	1/0/N:7,1,2,3,4,5,8,6,9/E:(3,4)(5,6)/rA:20cCCCCCCCCNHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s8;s1;s2;s3;s4;s5;s7;s7;s7;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;0,3.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;.5,3.0104,0;-1.25,2.5774,0;-1.25,3.4434,0;
Duplicates	ChEBI670_s0_p0;ChEBI35321_p0;ChEBI35322_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI670_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI670_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI670_s0_p0.sdf