CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06691_p0 (6005)

Formula C₁₇H₂₃N₃O

MW 285.39

InChIKey YECBIJXISLIIDS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 2.6584

PSA 28.6

MR 86.74

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.08134

PM7_Total_Energy_ev -3251.23118

PM7_Electronic_Energy_ev -24583.36557

PM7_Dipole_Debye 2.37232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.278

PM7_LUMO_Energy_ev 0.185

PM7_COSMO_Area_square_ang 336.24

PM7_COSMO_Volue_cubic_ang 374.87

PM7_Electron_Affinity_ev -0.185

PM7_Ionization_Energy_ev 8.278

PM7_Energy_Gap_ev 8.463

PM7_Global_Hardness_ev 4.2315

PM7_Global_Softness_ev 0.23632281696797827

PM7_Chemical_Potential_ev -4.0465

PM7_Electronigativity_ev 4.0465

PM7_Back_Donation_Energy_ev -1.057875

PM7_Electrophilicity_ev 1.9347940742053644

OPENEYE_Name ~{N}'-[(4-methoxyphenyl)methyl]-~{N},~{N}-dimethyl-~{N}'-(2-pyridyl)ethane-1,2-diamine

SMILES c1ccnc(c1)N(Cc2ccc(cc2)OC)CCN(C)C

Canonical_SMILES COc1ccc(cc1)CN(c1ccccn1)CCN(C)C

InChI 1/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3

InChI_3D 1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3

AuxInfo 1/0/N:12,13,14,1,2,7,3,4,5,6,8,17,16,15,9,10,11,18,20,19,21/E:(1,2)(7,8)(9,10)/rA:44cCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;;;;s9;;s16;d8s11;s11s15s16;s12s13s17;s10s14;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-.8675,.4975,0;4.3302,1.495,0;3.4582,-.005,0;5.1992,.9898,0;4.3273,-.5101,0;.8675,.4975,0;-.8675,1.5027,0;3.4641,.995,0;5.2022,-.0153,0;.8675,1.5027,0;2.6113,5.4976,0;.8793,5.5027,0;6.9342,-.0204,0;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;6.0667,-.5178,0;0,-.5,0;-1.3001,.2469,0;4.3309,1.995,0;3.0241,-.2531,0;5.6322,1.2398,0;4.3243,-1.0101,0;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;7.1829,-.4542,0;6.6855,.4133,0;7.368,.2283,0;2.3483,1.0653,0;2.8508,1.9299,0;1.2379,3.0016,0;2.2379,2.9987,0;2.2409,3.9987,0;1.2409,4.0016,0;

Duplicates DB06691_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06691_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06691_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06691_p0.sdf

Formula	C₁₇H₂₃N₃O
MW	285.39
InChIKey	YECBIJXISLIIDS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	2.6584
PSA	28.6
MR	86.74
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.08134
PM7_Total_Energy_ev	-3251.23118
PM7_Electronic_Energy_ev	-24583.36557
PM7_Dipole_Debye	2.37232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.278
PM7_LUMO_Energy_ev	0.185
PM7_COSMO_Area_square_ang	336.24
PM7_COSMO_Volue_cubic_ang	374.87
PM7_Electron_Affinity_ev	-0.185
PM7_Ionization_Energy_ev	8.278
PM7_Energy_Gap_ev	8.463
PM7_Global_Hardness_ev	4.2315
PM7_Global_Softness_ev	0.23632281696797827
PM7_Chemical_Potential_ev	-4.0465
PM7_Electronigativity_ev	4.0465
PM7_Back_Donation_Energy_ev	-1.057875
PM7_Electrophilicity_ev	1.9347940742053644
OPENEYE_Name	~{N}'-[(4-methoxyphenyl)methyl]-~{N},~{N}-dimethyl-~{N}'-(2-pyridyl)ethane-1,2-diamine
SMILES	c1ccnc(c1)N(Cc2ccc(cc2)OC)CCN(C)C
Canonical_SMILES	COc1ccc(cc1)CN(c1ccccn1)CCN(C)C
InChI	1/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
InChI_3D	1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
AuxInfo	1/0/N:12,13,14,1,2,7,3,4,5,6,8,17,16,15,9,10,11,18,20,19,21/E:(1,2)(7,8)(9,10)/rA:44cCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;;;;s9;;s16;d8s11;s11s15s16;s12s13s17;s10s14;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-.8675,.4975,0;4.3302,1.495,0;3.4582,-.005,0;5.1992,.9898,0;4.3273,-.5101,0;.8675,.4975,0;-.8675,1.5027,0;3.4641,.995,0;5.2022,-.0153,0;.8675,1.5027,0;2.6113,5.4976,0;.8793,5.5027,0;6.9342,-.0204,0;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;6.0667,-.5178,0;0,-.5,0;-1.3001,.2469,0;4.3309,1.995,0;3.0241,-.2531,0;5.6322,1.2398,0;4.3243,-1.0101,0;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;7.1829,-.4542,0;6.6855,.4133,0;7.368,.2283,0;2.3483,1.0653,0;2.8508,1.9299,0;1.2379,3.0016,0;2.2379,2.9987,0;2.2409,3.9987,0;1.2409,4.0016,0;
Duplicates	DB06691_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06691_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06691_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06691_p0.sdf