CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13064_p7 (10828)

Formula C₁₃H₁₈N₃

MW 216.31

InChIKey QQJLHRRUATVHED-ZNGLELDXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 1.9881

PSA 47.91

MR 75.3701

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.33035

PM7_Total_Energy_ev -2392.28647

PM7_Electronic_Energy_ev -16457.00165

PM7_Dipole_Debye 8.9186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.488

PM7_LUMO_Energy_ev -4.113

PM7_COSMO_Area_square_ang 254.55

PM7_COSMO_Volue_cubic_ang 269.42

PM7_Electron_Affinity_ev 4.113

PM7_Ionization_Energy_ev 12.488

PM7_Energy_Gap_ev 8.375

PM7_Global_Hardness_ev 4.1875

PM7_Global_Softness_ev 0.23880597014925373

PM7_Chemical_Potential_ev -8.3005

PM7_Electronigativity_ev 8.3005

PM7_Back_Donation_Energy_ev -1.046875

PM7_Electrophilicity_ev 8.226662716417911

OPENEYE_Name ~{N}-tetralin-5-yl-4,5-dihydro-1~{H}-imidazol-3-ium-2-amine

SMILES c1cc2c(c(c1)NC3=[NH+]CCN3)CCCC2

Canonical_SMILES C1C[NH]=C(N1)Nc1cccc2c1CCCC2

InChI 1/C13H17N3/c1-2-6-11-10(4-1)5-3-7-12(11)16-13-14-8-9-15-13/h3,5,7H,1-2,4,6,8-9H2,(H2,14,15,16)/p+1/fC13H18N3/h14-16H/q+1

InChI_3D 1S/C13H18N3/c1-2-6-11-10(4-1)5-3-7-12(11)16-13-14-8-9-15-13/h3,5,7,14-16H,1-2,4,6,8-9H2

AuxInfo 1/1/N:10,11,1,8,2,9,3,12,13,4,5,6,7,14,15,16/E:(8,9)(14,15)/F:m/E:m/rA:34nCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4;s5;s8;s9s10;;s12;d7s12;s7s13;s6s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s14;/rC:3.5486,-1.0689,0;4.4997,-.7583,0;2.8021,-.395,0;4.7127,.2205,0;3.9653,.8935,0;3.0068,.5895,0;1.3131,.9519,0;5.6638,.5295,0;4.1692,1.8754,0;5.8755,1.5118,0;5.1282,2.1847,0;;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;3.4447,-1.558,0;4.8707,-1.0934,0;2.3269,-.5502,0;6.1635,.5111,0;5.7329,.0343,0;3.6694,1.8916,0;4.0995,2.3705,0;6.1409,1.9355,0;6.3388,1.3236,0;4.894,2.6266,0;5.5224,2.4923,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;.4999,2.0426,0;2.3692,1.7486,0;1.2948,-.4048,0;

Duplicates DB13064_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13064_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13064_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13064_p7.sdf

Formula	C₁₃H₁₈N₃
MW	216.31
InChIKey	QQJLHRRUATVHED-ZNGLELDXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	1.9881
PSA	47.91
MR	75.3701
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.33035
PM7_Total_Energy_ev	-2392.28647
PM7_Electronic_Energy_ev	-16457.00165
PM7_Dipole_Debye	8.9186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.488
PM7_LUMO_Energy_ev	-4.113
PM7_COSMO_Area_square_ang	254.55
PM7_COSMO_Volue_cubic_ang	269.42
PM7_Electron_Affinity_ev	4.113
PM7_Ionization_Energy_ev	12.488
PM7_Energy_Gap_ev	8.375
PM7_Global_Hardness_ev	4.1875
PM7_Global_Softness_ev	0.23880597014925373
PM7_Chemical_Potential_ev	-8.3005
PM7_Electronigativity_ev	8.3005
PM7_Back_Donation_Energy_ev	-1.046875
PM7_Electrophilicity_ev	8.226662716417911
OPENEYE_Name	~{N}-tetralin-5-yl-4,5-dihydro-1~{H}-imidazol-3-ium-2-amine
SMILES	c1cc2c(c(c1)NC3=[NH+]CCN3)CCCC2
Canonical_SMILES	C1C[NH]=C(N1)Nc1cccc2c1CCCC2
InChI	1/C13H17N3/c1-2-6-11-10(4-1)5-3-7-12(11)16-13-14-8-9-15-13/h3,5,7H,1-2,4,6,8-9H2,(H2,14,15,16)/p+1/fC13H18N3/h14-16H/q+1
InChI_3D	1S/C13H18N3/c1-2-6-11-10(4-1)5-3-7-12(11)16-13-14-8-9-15-13/h3,5,7,14-16H,1-2,4,6,8-9H2
AuxInfo	1/1/N:10,11,1,8,2,9,3,12,13,4,5,6,7,14,15,16/E:(8,9)(14,15)/F:m/E:m/rA:34nCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4;s5;s8;s9s10;;s12;d7s12;s7s13;s6s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s14;/rC:3.5486,-1.0689,0;4.4997,-.7583,0;2.8021,-.395,0;4.7127,.2205,0;3.9653,.8935,0;3.0068,.5895,0;1.3131,.9519,0;5.6638,.5295,0;4.1692,1.8754,0;5.8755,1.5118,0;5.1282,2.1847,0;;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;3.4447,-1.558,0;4.8707,-1.0934,0;2.3269,-.5502,0;6.1635,.5111,0;5.7329,.0343,0;3.6694,1.8916,0;4.0995,2.3705,0;6.1409,1.9355,0;6.3388,1.3236,0;4.894,2.6266,0;5.5224,2.4923,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;.4999,2.0426,0;2.3692,1.7486,0;1.2948,-.4048,0;
Duplicates	DB13064_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13064_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13064_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13064_p7.sdf