CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02972_p0 (3257)

Formula C₁₀H₁₅N

MW 149.24

InChIKey IOLQWLOHKZENDW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 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 2.36

logP 2.6667

PSA 26.02

MR 48.5364

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.99577

PM7_Total_Energy_ev -1617.07452

PM7_Electronic_Energy_ev -9331.57761

PM7_Dipole_Debye 1.76426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.349

PM7_LUMO_Energy_ev 0.205

PM7_COSMO_Area_square_ang 205.11

PM7_COSMO_Volue_cubic_ang 215.12

PM7_Electron_Affinity_ev -0.205

PM7_Ionization_Energy_ev 9.349

PM7_Energy_Gap_ev 9.554

PM7_Global_Hardness_ev 4.777

PM7_Global_Softness_ev 0.20933640360058614

PM7_Chemical_Potential_ev -4.572

PM7_Electronigativity_ev 4.572

PM7_Back_Donation_Energy_ev -1.19425

PM7_Electrophilicity_ev 2.1878986811806573

OPENEYE_Name (2~{S})-1-phenylbutan-2-amine

SMILES c1ccc(cc1)CC(CC)N

Canonical_SMILES CC[C@@H](Cc1ccccc1)N

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

InChI_3D 1S/C10H15N/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7,10H,2,8,11H2,1H3/t10-/m0/s1

AuxInfo 1/0/N:7,9,1,2,3,4,5,8,6,10,11/E:(4,5)(6,7)/rA:26cCCCCCCCCCCNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8s9;s10;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3,3.0104,0;0,3.0104,0;2,3.0104,0;1,3.0104,0;1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3,3.5104,0;3,2.5104,0;3.5,3.0104,0;0,3.5104,0;-.5,3.0104,0;2,2.5104,0;2,3.5104,0;1,2.5104,0;1.433,4.2604,0;.567,4.2604,0;

Duplicates DB02972_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02972_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02972_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02972_p0.sdf

Formula	C₁₀H₁₅N
MW	149.24
InChIKey	IOLQWLOHKZENDW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	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	2.36
logP	2.6667
PSA	26.02
MR	48.5364
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.99577
PM7_Total_Energy_ev	-1617.07452
PM7_Electronic_Energy_ev	-9331.57761
PM7_Dipole_Debye	1.76426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.349
PM7_LUMO_Energy_ev	0.205
PM7_COSMO_Area_square_ang	205.11
PM7_COSMO_Volue_cubic_ang	215.12
PM7_Electron_Affinity_ev	-0.205
PM7_Ionization_Energy_ev	9.349
PM7_Energy_Gap_ev	9.554
PM7_Global_Hardness_ev	4.777
PM7_Global_Softness_ev	0.20933640360058614
PM7_Chemical_Potential_ev	-4.572
PM7_Electronigativity_ev	4.572
PM7_Back_Donation_Energy_ev	-1.19425
PM7_Electrophilicity_ev	2.1878986811806573
OPENEYE_Name	(2~{S})-1-phenylbutan-2-amine
SMILES	c1ccc(cc1)CC(CC)N
Canonical_SMILES	CC[C@@H](Cc1ccccc1)N
InChI	1/C10H15N/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7,10H,2,8,11H2,1H3
InChI_3D	1S/C10H15N/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7,10H,2,8,11H2,1H3/t10-/m0/s1
AuxInfo	1/0/N:7,9,1,2,3,4,5,8,6,10,11/E:(4,5)(6,7)/rA:26cCCCCCCCCCCNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8s9;s10;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3,3.0104,0;0,3.0104,0;2,3.0104,0;1,3.0104,0;1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3,3.5104,0;3,2.5104,0;3.5,3.0104,0;0,3.5104,0;-.5,3.0104,0;2,2.5104,0;2,3.5104,0;1,2.5104,0;1.433,4.2604,0;.567,4.2604,0;
Duplicates	DB02972_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02972_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02972_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02972_p0.sdf