CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00792_p0 (892)

Formula C₁₆H₂₁N₃

MW 255.36

InChIKey UFLGIAIHIAPJJC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 2.6498

PSA 19.37

MR 80.248

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.1132

PM7_Total_Energy_ev -2806.30412

PM7_Electronic_Energy_ev -20811.03324

PM7_Dipole_Debye 2.56871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.31

PM7_LUMO_Energy_ev 0.177

PM7_COSMO_Area_square_ang 306.53

PM7_COSMO_Volue_cubic_ang 341.45

PM7_Electron_Affinity_ev -0.177

PM7_Ionization_Energy_ev 8.31

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -4.0665

PM7_Electronigativity_ev 4.0665

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 1.9484414103923648

OPENEYE_Name ~{N}'-benzyl-~{N},~{N}-dimethyl-~{N}'-(2-pyridyl)ethane-1,2-diamine

SMILES c1ccc(cc1)CN(c2ccccn2)CCN(C)C

Canonical_SMILES CN(CCN(c1ccccn1)Cc1ccccc1)C

InChI 1/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3

InChI_3D 1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3

AuxInfo 1/0/N:12,13,1,2,3,4,5,6,7,8,9,16,15,14,10,11,17,19,18/E:(1,2)(4,5)(8,9)/rA:40cCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;;s10;;s15;d9s11;s11s14s15;s12s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;/rC:5.2022,-.0153,0;5.208,.9847,0;4.3361,-.5153,0;;-.8675,.4975,0;4.339,1.4899,0;3.4671,-.0101,0;.8675,.4975,0;-.8675,1.5027,0;3.4641,.995,0;.8675,1.5027,0;2.6113,5.4976,0;.8793,5.5027,0;2.5995,1.4976,0;1.7379,3.0001,0;1.7409,4.0001,0;0,2.0104,0;1.735,2.0001,0;1.7438,5.0001,0;5.6344,-.2666,0;5.6421,1.2328,0;4.3353,-1.0153,0;0,-.5,0;-1.3001,.2469,0;4.3419,1.9899,0;3.034,-.2601,0;1.3001,.2469,0;-1.3012,1.7514,0;2.8601,5.0638,0;2.3626,5.9313,0;3.0451,5.7463,0;1.1306,5.935,0;.628,5.0704,0;.447,5.754,0;2.8508,1.9299,0;2.3483,1.0653,0;1.2379,3.0016,0;2.2379,2.9987,0;2.2409,3.9987,0;1.2409,4.0016,0;

Duplicates DB00792_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00792_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00792_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00792_p0.sdf

Formula	C₁₆H₂₁N₃
MW	255.36
InChIKey	UFLGIAIHIAPJJC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	2.6498
PSA	19.37
MR	80.248
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.1132
PM7_Total_Energy_ev	-2806.30412
PM7_Electronic_Energy_ev	-20811.03324
PM7_Dipole_Debye	2.56871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.31
PM7_LUMO_Energy_ev	0.177
PM7_COSMO_Area_square_ang	306.53
PM7_COSMO_Volue_cubic_ang	341.45
PM7_Electron_Affinity_ev	-0.177
PM7_Ionization_Energy_ev	8.31
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-4.0665
PM7_Electronigativity_ev	4.0665
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	1.9484414103923648
OPENEYE_Name	~{N}'-benzyl-~{N},~{N}-dimethyl-~{N}'-(2-pyridyl)ethane-1,2-diamine
SMILES	c1ccc(cc1)CN(c2ccccn2)CCN(C)C
Canonical_SMILES	CN(CCN(c1ccccn1)Cc1ccccc1)C
InChI	1/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
InChI_3D	1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
AuxInfo	1/0/N:12,13,1,2,3,4,5,6,7,8,9,16,15,14,10,11,17,19,18/E:(1,2)(4,5)(8,9)/rA:40cCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;;s10;;s15;d9s11;s11s14s15;s12s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;/rC:5.2022,-.0153,0;5.208,.9847,0;4.3361,-.5153,0;;-.8675,.4975,0;4.339,1.4899,0;3.4671,-.0101,0;.8675,.4975,0;-.8675,1.5027,0;3.4641,.995,0;.8675,1.5027,0;2.6113,5.4976,0;.8793,5.5027,0;2.5995,1.4976,0;1.7379,3.0001,0;1.7409,4.0001,0;0,2.0104,0;1.735,2.0001,0;1.7438,5.0001,0;5.6344,-.2666,0;5.6421,1.2328,0;4.3353,-1.0153,0;0,-.5,0;-1.3001,.2469,0;4.3419,1.9899,0;3.034,-.2601,0;1.3001,.2469,0;-1.3012,1.7514,0;2.8601,5.0638,0;2.3626,5.9313,0;3.0451,5.7463,0;1.1306,5.935,0;.628,5.0704,0;.447,5.754,0;2.8508,1.9299,0;2.3483,1.0653,0;1.2379,3.0016,0;2.2379,2.9987,0;2.2409,3.9987,0;1.2409,4.0016,0;
Duplicates	DB00792_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00792_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00792_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00792_p0.sdf