CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13064_p0 (10827)

Formula C₁₃H₁₇N₃

MW 215.3

InChIKey QQJLHRRUATVHED-VTORVXMGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 1.7739

PSA 36.42

MR 74.4074

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.11042

PM7_Total_Energy_ev -2384.31634

PM7_Electronic_Energy_ev -16072.42961

PM7_Dipole_Debye 4.48829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.304

PM7_LUMO_Energy_ev 0.355

PM7_COSMO_Area_square_ang 251.81

PM7_COSMO_Volue_cubic_ang 266

PM7_Electron_Affinity_ev -0.355

PM7_Ionization_Energy_ev 8.304

PM7_Energy_Gap_ev 8.659

PM7_Global_Hardness_ev 4.3295

PM7_Global_Softness_ev 0.23097355352812102

PM7_Chemical_Potential_ev -3.9745

PM7_Electronigativity_ev 3.9745

PM7_Back_Donation_Energy_ev -1.082375

PM7_Electrophilicity_ev 1.8243042210416907

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

SMILES c1cc2c(c(c1)NC3=NCCN3)CCCC2

Canonical_SMILES C1CN=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)/f/h14,16H

InChI_3D 1S/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)

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:10,11,1,8,2,9,3,13,12,4,5,6,7,15,14,16/rA:33nCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHH/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;/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;

Duplicates DB13064_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13064_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13064_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13064_p0.sdf

Formula	C₁₃H₁₇N₃
MW	215.3
InChIKey	QQJLHRRUATVHED-VTORVXMGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	1.7739
PSA	36.42
MR	74.4074
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.11042
PM7_Total_Energy_ev	-2384.31634
PM7_Electronic_Energy_ev	-16072.42961
PM7_Dipole_Debye	4.48829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.304
PM7_LUMO_Energy_ev	0.355
PM7_COSMO_Area_square_ang	251.81
PM7_COSMO_Volue_cubic_ang	266
PM7_Electron_Affinity_ev	-0.355
PM7_Ionization_Energy_ev	8.304
PM7_Energy_Gap_ev	8.659
PM7_Global_Hardness_ev	4.3295
PM7_Global_Softness_ev	0.23097355352812102
PM7_Chemical_Potential_ev	-3.9745
PM7_Electronigativity_ev	3.9745
PM7_Back_Donation_Energy_ev	-1.082375
PM7_Electrophilicity_ev	1.8243042210416907
OPENEYE_Name	~{N}-tetralin-5-yl-4,5-dihydro-1~{H}-imidazol-2-amine
SMILES	c1cc2c(c(c1)NC3=NCCN3)CCCC2
Canonical_SMILES	C1CN=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)/f/h14,16H
InChI_3D	1S/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)
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:10,11,1,8,2,9,3,13,12,4,5,6,7,15,14,16/rA:33nCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	DB13064_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13064_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13064_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13064_p0.sdf