CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09084_p0 (8737)

Formula C₁₉H₂₃N₃O

MW 309.41

InChIKey CNBGNNVCVSKAQZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 4

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 4.01

logP 3.4151

PSA 30.29

MR 94.098

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.76988

PM7_Total_Energy_ev -3495.8923

PM7_Electronic_Energy_ev -26773.40087

PM7_Dipole_Debye 2.69362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.214

PM7_LUMO_Energy_ev -0.235

PM7_COSMO_Area_square_ang 362.25

PM7_COSMO_Volue_cubic_ang 396.49

PM7_Electron_Affinity_ev 0.235

PM7_Ionization_Energy_ev 8.214

PM7_Energy_Gap_ev 7.979

PM7_Global_Hardness_ev 3.9895

PM7_Global_Softness_ev 0.25065797719012406

PM7_Chemical_Potential_ev -4.2245

PM7_Electronigativity_ev 4.2245

PM7_Back_Donation_Energy_ev -0.997375

PM7_Electrophilicity_ev 2.2366712933951622

OPENEYE_Name 3-(1-benzylindazol-3-yl)oxy-~{N},~{N}-dimethyl-propan-1-amine

SMILES c1ccc(cc1)Cn2c3ccccc3c(n2)OCCCN(C)C

Canonical_SMILES CN(CCCOc1nn(c2c1cccc2)Cc1ccccc1)C

InChI 1/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3

InChI_3D 1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3

AuxInfo 1/0/N:14,15,1,3,4,2,5,17,7,8,6,9,18,19,16,11,10,12,13,20,22,21,23/E:(1,2)(4,5)(9,10)/rA:46nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;s11;;s17;s17;d13;s12s16s20;s14s15s18;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:3.9332,5.1309,0;;4.6045,4.3896,0;2.9544,4.9258,0;0,1.0058,0;.868,-.4979,0;4.2938,3.4336,0;2.6438,3.9698,0;.868,1.5137,0;1.736,-.0013,0;3.3119,3.2189,0;1.736,1.0058,0;2.6938,-.3126,0;7.5845,-1.3524,0;7.2243,-3.0466,0;3.0029,2.2678,0;4.959,-1.6796,0;5.9372,-1.8876,0;3.9809,-1.4716,0;3.2858,.5022,0;2.6938,1.3168,0;6.9153,-2.0955,0;3.0028,-1.2637,0;4.0877,5.6064,0;-.4327,-.2506,0;5.0934,4.4943,0;2.6204,5.2979,0;-.4337,1.2545,0;.8677,-.9979,0;4.6295,3.063,0;2.1544,3.8673,0;.868,2.0137,0;7.2129,-1.0178,0;7.956,-1.687,0;7.9191,-.9808,0;7.6998,-2.8921,0;6.7488,-3.2011,0;7.3788,-3.5221,0;3.4784,2.1133,0;2.5273,2.4224,0;4.8551,-2.1687,0;5.063,-1.1905,0;6.0412,-1.3985,0;5.8332,-2.3766,0;3.8769,-1.9607,0;4.0849,-.9826,0;

Duplicates DB09084_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09084_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09084_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09084_p0.sdf

Formula	C₁₉H₂₃N₃O
MW	309.41
InChIKey	CNBGNNVCVSKAQZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	4
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	4.01
logP	3.4151
PSA	30.29
MR	94.098
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.76988
PM7_Total_Energy_ev	-3495.8923
PM7_Electronic_Energy_ev	-26773.40087
PM7_Dipole_Debye	2.69362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.214
PM7_LUMO_Energy_ev	-0.235
PM7_COSMO_Area_square_ang	362.25
PM7_COSMO_Volue_cubic_ang	396.49
PM7_Electron_Affinity_ev	0.235
PM7_Ionization_Energy_ev	8.214
PM7_Energy_Gap_ev	7.979
PM7_Global_Hardness_ev	3.9895
PM7_Global_Softness_ev	0.25065797719012406
PM7_Chemical_Potential_ev	-4.2245
PM7_Electronigativity_ev	4.2245
PM7_Back_Donation_Energy_ev	-0.997375
PM7_Electrophilicity_ev	2.2366712933951622
OPENEYE_Name	3-(1-benzylindazol-3-yl)oxy-~{N},~{N}-dimethyl-propan-1-amine
SMILES	c1ccc(cc1)Cn2c3ccccc3c(n2)OCCCN(C)C
Canonical_SMILES	CN(CCCOc1nn(c2c1cccc2)Cc1ccccc1)C
InChI	1/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3
InChI_3D	1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3
AuxInfo	1/0/N:14,15,1,3,4,2,5,17,7,8,6,9,18,19,16,11,10,12,13,20,22,21,23/E:(1,2)(4,5)(9,10)/rA:46nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;s11;;s17;s17;d13;s12s16s20;s14s15s18;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:3.9332,5.1309,0;;4.6045,4.3896,0;2.9544,4.9258,0;0,1.0058,0;.868,-.4979,0;4.2938,3.4336,0;2.6438,3.9698,0;.868,1.5137,0;1.736,-.0013,0;3.3119,3.2189,0;1.736,1.0058,0;2.6938,-.3126,0;7.5845,-1.3524,0;7.2243,-3.0466,0;3.0029,2.2678,0;4.959,-1.6796,0;5.9372,-1.8876,0;3.9809,-1.4716,0;3.2858,.5022,0;2.6938,1.3168,0;6.9153,-2.0955,0;3.0028,-1.2637,0;4.0877,5.6064,0;-.4327,-.2506,0;5.0934,4.4943,0;2.6204,5.2979,0;-.4337,1.2545,0;.8677,-.9979,0;4.6295,3.063,0;2.1544,3.8673,0;.868,2.0137,0;7.2129,-1.0178,0;7.956,-1.687,0;7.9191,-.9808,0;7.6998,-2.8921,0;6.7488,-3.2011,0;7.3788,-3.5221,0;3.4784,2.1133,0;2.5273,2.4224,0;4.8551,-2.1687,0;5.063,-1.1905,0;6.0412,-1.3985,0;5.8332,-2.3766,0;3.8769,-1.9607,0;4.0849,-.9826,0;
Duplicates	DB09084_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09084_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09084_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09084_p0.sdf