CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08799_p7 (8432)

Formula C₁₇H₂₀N₃

MW 266.37

InChIKey REYFJDPCWQRWAA-AFJOCVGZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 2.6735

PSA 39.12

MR 92.1334

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 218.21303

PM7_Total_Energy_ev -2909.13992

PM7_Electronic_Energy_ev -22449.28205

PM7_Dipole_Debye 9.50778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.492

PM7_LUMO_Energy_ev -4.287

PM7_COSMO_Area_square_ang 296.66

PM7_COSMO_Volue_cubic_ang 346.05

PM7_Electron_Affinity_ev 4.287

PM7_Ionization_Energy_ev 11.492

PM7_Energy_Gap_ev 7.205

PM7_Global_Hardness_ev 3.6025

PM7_Global_Softness_ev 0.2775850104094379

PM7_Chemical_Potential_ev -7.8895

PM7_Electronigativity_ev 7.8895

PM7_Back_Donation_Energy_ev -0.900625

PM7_Electrophilicity_ev 8.639029875086745

OPENEYE_Name ~{N}-benzyl-~{N}-(4,5-dihydro-1~{H}-imidazol-3-ium-2-ylmethyl)aniline

SMILES c1ccc(cc1)CN(c2ccccc2)CC3=[NH+]CCN3

Canonical_SMILES c1ccc(cc1)CN(c1ccccc1)CC1=[NH]CCN1

InChI 1/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)/p+1/fC17H20N3/h18-19H/q+1

InChI_3D 1S/C17H20N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10,18-19H,11-14H2

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,14,15,16,17,11,12,13,18,19,20/E:(3,4)(5,6)(7,8)(9,10)(11,12)(18,19)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s11;s13;d13s14;s13s15;s12s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s19;s18;/rC:6.1928,-1.12,0;3.8458,4.5112,0;5.2422,-1.4306,0;6.4048,-.1427,0;4.5901,3.8432,0;2.8935,4.2062,0;4.4961,-.7569,0;5.6587,.5309,0;4.3798,2.8603,0;2.6832,3.2232,0;4.7005,.2272,0;3.4252,2.5453,0;1.3131,.9519,0;;-.3065,.9519,0;3.9583,.8973,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;3.216,1.5674,0;6.5639,-1.4551,0;3.9504,5.0001,0;5.1383,-1.9196,0;6.8808,.0104,0;5.0656,3.9978,0;2.5228,4.5418,0;4.0208,-.9122,0;5.7648,1.0195,0;4.7519,2.5263,0;2.207,3.0708,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;3.6232,.5262,0;4.2933,1.2684,0;2.1107,1.7354,0;2.4184,.7839,0;.4999,2.0426,0;1.2948,-.4048,0;

Duplicates DB08799_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08799_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08799_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08799_p7.sdf

Formula	C₁₇H₂₀N₃
MW	266.37
InChIKey	REYFJDPCWQRWAA-AFJOCVGZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	2.6735
PSA	39.12
MR	92.1334
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	218.21303
PM7_Total_Energy_ev	-2909.13992
PM7_Electronic_Energy_ev	-22449.28205
PM7_Dipole_Debye	9.50778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.492
PM7_LUMO_Energy_ev	-4.287
PM7_COSMO_Area_square_ang	296.66
PM7_COSMO_Volue_cubic_ang	346.05
PM7_Electron_Affinity_ev	4.287
PM7_Ionization_Energy_ev	11.492
PM7_Energy_Gap_ev	7.205
PM7_Global_Hardness_ev	3.6025
PM7_Global_Softness_ev	0.2775850104094379
PM7_Chemical_Potential_ev	-7.8895
PM7_Electronigativity_ev	7.8895
PM7_Back_Donation_Energy_ev	-0.900625
PM7_Electrophilicity_ev	8.639029875086745
OPENEYE_Name	~{N}-benzyl-~{N}-(4,5-dihydro-1~{H}-imidazol-3-ium-2-ylmethyl)aniline
SMILES	c1ccc(cc1)CN(c2ccccc2)CC3=[NH+]CCN3
Canonical_SMILES	c1ccc(cc1)CN(c1ccccc1)CC1=[NH]CCN1
InChI	1/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)/p+1/fC17H20N3/h18-19H/q+1
InChI_3D	1S/C17H20N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10,18-19H,11-14H2
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,14,15,16,17,11,12,13,18,19,20/E:(3,4)(5,6)(7,8)(9,10)(11,12)(18,19)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s11;s13;d13s14;s13s15;s12s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s19;s18;/rC:6.1928,-1.12,0;3.8458,4.5112,0;5.2422,-1.4306,0;6.4048,-.1427,0;4.5901,3.8432,0;2.8935,4.2062,0;4.4961,-.7569,0;5.6587,.5309,0;4.3798,2.8603,0;2.6832,3.2232,0;4.7005,.2272,0;3.4252,2.5453,0;1.3131,.9519,0;;-.3065,.9519,0;3.9583,.8973,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;3.216,1.5674,0;6.5639,-1.4551,0;3.9504,5.0001,0;5.1383,-1.9196,0;6.8808,.0104,0;5.0656,3.9978,0;2.5228,4.5418,0;4.0208,-.9122,0;5.7648,1.0195,0;4.7519,2.5263,0;2.207,3.0708,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;3.6232,.5262,0;4.2933,1.2684,0;2.1107,1.7354,0;2.4184,.7839,0;.4999,2.0426,0;1.2948,-.4048,0;
Duplicates	DB08799_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08799_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08799_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08799_p7.sdf