CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00191_p0 (117)

Formula C₁₀H₁₅N

MW 149.24

InChIKey DHHVAGZRUROJKS-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 2

Unbranched_Chain 1

Chiral_Centers 0

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 2.25

logP 2.6667

PSA 26.02

MR 48.5744

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.82587

PM7_Total_Energy_ev -1617.16316

PM7_Electronic_Energy_ev -9507.25528

PM7_Dipole_Debye 1.907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.429

PM7_LUMO_Energy_ev 0.273

PM7_COSMO_Area_square_ang 198.91

PM7_COSMO_Volue_cubic_ang 215.19

PM7_Electron_Affinity_ev -0.273

PM7_Ionization_Energy_ev 9.429

PM7_Energy_Gap_ev 9.702

PM7_Global_Hardness_ev 4.851

PM7_Global_Softness_ev 0.20614306328592044

PM7_Chemical_Potential_ev -4.578

PM7_Electronigativity_ev 4.578

PM7_Back_Donation_Energy_ev -1.21275

PM7_Electrophilicity_ev 2.160181818181818

OPENEYE_Name 2-methyl-1-phenyl-propan-2-amine

SMILES c1ccc(cc1)CC(C)(C)N

Canonical_SMILES CC(Cc1ccccc1)(N)C

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

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

AuxInfo 1/0/N:7,8,1,2,3,4,5,9,6,10,11/E:(1,2)(4,5)(6,7)/rA:26nCCCCCCCCCCNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s8s9;s10;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;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;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;-.5,3.0104,0;.5,3.0104,0;1.25,3.5774,0;1.25,4.4434,0;

Duplicates DB00191_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00191_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00191_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00191_p0.sdf

Formula	C₁₀H₁₅N
MW	149.24
InChIKey	DHHVAGZRUROJKS-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	2
Unbranched_Chain	1
Chiral_Centers	0
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	2.25
logP	2.6667
PSA	26.02
MR	48.5744
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.82587
PM7_Total_Energy_ev	-1617.16316
PM7_Electronic_Energy_ev	-9507.25528
PM7_Dipole_Debye	1.907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.429
PM7_LUMO_Energy_ev	0.273
PM7_COSMO_Area_square_ang	198.91
PM7_COSMO_Volue_cubic_ang	215.19
PM7_Electron_Affinity_ev	-0.273
PM7_Ionization_Energy_ev	9.429
PM7_Energy_Gap_ev	9.702
PM7_Global_Hardness_ev	4.851
PM7_Global_Softness_ev	0.20614306328592044
PM7_Chemical_Potential_ev	-4.578
PM7_Electronigativity_ev	4.578
PM7_Back_Donation_Energy_ev	-1.21275
PM7_Electrophilicity_ev	2.160181818181818
OPENEYE_Name	2-methyl-1-phenyl-propan-2-amine
SMILES	c1ccc(cc1)CC(C)(C)N
Canonical_SMILES	CC(Cc1ccccc1)(N)C
InChI	1/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3
InChI_3D	1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,9,6,10,11/E:(1,2)(4,5)(6,7)/rA:26nCCCCCCCCCCNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s8s9;s10;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;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;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;-.5,3.0104,0;.5,3.0104,0;1.25,3.5774,0;1.25,4.4434,0;
Duplicates	DB00191_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00191_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00191_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00191_p0.sdf