CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188983_p0 (103260)

Formula C₁₀H₁₅N

MW 149.24

InChIKey TXOFSCODFRHERQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 1.7907

PSA 3.24

MR 48.725

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.24997

PM7_Total_Energy_ev -1616.64765

PM7_Electronic_Energy_ev -9193.19153

PM7_Dipole_Debye 1.71041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.761

PM7_LUMO_Energy_ev 0.28

PM7_COSMO_Area_square_ang 208.82

PM7_COSMO_Volue_cubic_ang 213.75

PM7_Electron_Affinity_ev -0.28

PM7_Ionization_Energy_ev 8.761

PM7_Energy_Gap_ev 9.041

PM7_Global_Hardness_ev 4.5205

PM7_Global_Softness_ev 0.22121446742616968

PM7_Chemical_Potential_ev -4.2405

PM7_Electronigativity_ev 4.2405

PM7_Back_Donation_Energy_ev -1.130125

PM7_Electrophilicity_ev 1.988921607123106

OPENEYE_Name ~{N},~{N}-dimethyl-2-phenyl-ethanamine

SMILES c1ccc(cc1)CCN(C)C

Canonical_SMILES CN(CCc1ccccc1)C

InChI 1/C10H15N/c1-11(2)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3

InChI_3D 1S/C10H15N/c1-11(2)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,5,9,10,6,11/E:(1,2)(4,5)(6,7)/rA:26nCCCCCCCCCCNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s9;s7s8s10;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;.866,5.5104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,5.9434,0;-1.116,5.0774,0;-1.299,5.7604,0;1.116,5.0774,0;1.299,5.7604,0;.616,5.9434,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;

Duplicates ChEBI188983_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188983_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188983_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188983_p0.sdf

Formula	C₁₀H₁₅N
MW	149.24
InChIKey	TXOFSCODFRHERQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	1.7907
PSA	3.24
MR	48.725
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.24997
PM7_Total_Energy_ev	-1616.64765
PM7_Electronic_Energy_ev	-9193.19153
PM7_Dipole_Debye	1.71041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.761
PM7_LUMO_Energy_ev	0.28
PM7_COSMO_Area_square_ang	208.82
PM7_COSMO_Volue_cubic_ang	213.75
PM7_Electron_Affinity_ev	-0.28
PM7_Ionization_Energy_ev	8.761
PM7_Energy_Gap_ev	9.041
PM7_Global_Hardness_ev	4.5205
PM7_Global_Softness_ev	0.22121446742616968
PM7_Chemical_Potential_ev	-4.2405
PM7_Electronigativity_ev	4.2405
PM7_Back_Donation_Energy_ev	-1.130125
PM7_Electrophilicity_ev	1.988921607123106
OPENEYE_Name	~{N},~{N}-dimethyl-2-phenyl-ethanamine
SMILES	c1ccc(cc1)CCN(C)C
Canonical_SMILES	CN(CCc1ccccc1)C
InChI	1/C10H15N/c1-11(2)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChI_3D	1S/C10H15N/c1-11(2)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,9,10,6,11/E:(1,2)(4,5)(6,7)/rA:26nCCCCCCCCCCNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s9;s7s8s10;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;.866,5.5104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,5.9434,0;-1.116,5.0774,0;-1.299,5.7604,0;1.116,5.0774,0;1.299,5.7604,0;.616,5.9434,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;
Duplicates	ChEBI188983_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188983_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188983_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188983_p0.sdf