CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13827_p0 (11632)

Formula C₁₂H₁₅N₃

MW 201.27

InChIKey KUCWWEPJRBANHL-YENFCIRVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 32

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 0.94

logP 1.3838

PSA 36.42

MR 69.6004

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.22865

PM7_Total_Energy_ev -2234.2409

PM7_Electronic_Energy_ev -14354.95689

PM7_Dipole_Debye 4.48022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.367

PM7_LUMO_Energy_ev 0.342

PM7_COSMO_Area_square_ang 238.26

PM7_COSMO_Volue_cubic_ang 246.95

PM7_Electron_Affinity_ev -0.342

PM7_Ionization_Energy_ev 8.367

PM7_Energy_Gap_ev 8.709

PM7_Global_Hardness_ev 4.3545

PM7_Global_Softness_ev 0.22964749110115973

PM7_Chemical_Potential_ev -4.0125

PM7_Electronigativity_ev 4.0125

PM7_Back_Donation_Energy_ev -1.088625

PM7_Electrophilicity_ev 1.848680244574578

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

SMILES c1cc2c(c(c1)NC3=NCCN3)CCC2

Canonical_SMILES C1CN=C(N1)Nc1cccc2c1CCC2

InChI 1/C12H15N3/c1-3-9-4-2-6-11(10(9)5-1)15-12-13-7-8-14-12/h2,4,6H,1,3,5,7-8H2,(H2,13,14,15)/f/h13,15H

InChI_3D 1S/C12H15N3/c1-3-9-4-2-6-11(10(9)5-1)15-12-13-7-8-14-12/h2,4,6H,1,3,5,7-8H2,(H2,13,14,15)

AuxInfo 1/1/N:10,1,8,2,9,3,11,12,4,5,6,7,13,14,15/E:(7,8)(13,14)/F:10,1,8,2,9,3,12,11,4,5,6,7,14,13,15/rA:30nCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4;s5;s8s9;;s11;d7s11;s7s12;s6s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;/rC:3.5404,-1.0627,0;4.4992,-.7593,0;2.7942,-.3883,0;4.7044,.2252,0;3.9573,.9005,0;3.0068,.5895,0;1.3131,.9519,0;5.5774,.7272,0;4.3686,1.8198,0;5.37,1.7126,0;;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;3.4341,-1.5513,0;4.8701,-1.0946,0;2.3181,-.5412,0;5.7799,.2701,0;6.0532,.8808,0;4.4734,2.3087,0;3.8933,1.9752,0;5.8674,1.7639,0;5.371,2.2126,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;.4999,2.0426,0;2.3692,1.7486,0;

Duplicates DB13827_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13827_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13827_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13827_p0.sdf

Formula	C₁₂H₁₅N₃
MW	201.27
InChIKey	KUCWWEPJRBANHL-YENFCIRVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	32
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	0.94
logP	1.3838
PSA	36.42
MR	69.6004
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.22865
PM7_Total_Energy_ev	-2234.2409
PM7_Electronic_Energy_ev	-14354.95689
PM7_Dipole_Debye	4.48022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.367
PM7_LUMO_Energy_ev	0.342
PM7_COSMO_Area_square_ang	238.26
PM7_COSMO_Volue_cubic_ang	246.95
PM7_Electron_Affinity_ev	-0.342
PM7_Ionization_Energy_ev	8.367
PM7_Energy_Gap_ev	8.709
PM7_Global_Hardness_ev	4.3545
PM7_Global_Softness_ev	0.22964749110115973
PM7_Chemical_Potential_ev	-4.0125
PM7_Electronigativity_ev	4.0125
PM7_Back_Donation_Energy_ev	-1.088625
PM7_Electrophilicity_ev	1.848680244574578
OPENEYE_Name	~{N}-indan-4-yl-4,5-dihydro-1~{H}-imidazol-2-amine
SMILES	c1cc2c(c(c1)NC3=NCCN3)CCC2
Canonical_SMILES	C1CN=C(N1)Nc1cccc2c1CCC2
InChI	1/C12H15N3/c1-3-9-4-2-6-11(10(9)5-1)15-12-13-7-8-14-12/h2,4,6H,1,3,5,7-8H2,(H2,13,14,15)/f/h13,15H
InChI_3D	1S/C12H15N3/c1-3-9-4-2-6-11(10(9)5-1)15-12-13-7-8-14-12/h2,4,6H,1,3,5,7-8H2,(H2,13,14,15)
AuxInfo	1/1/N:10,1,8,2,9,3,11,12,4,5,6,7,13,14,15/E:(7,8)(13,14)/F:10,1,8,2,9,3,12,11,4,5,6,7,14,13,15/rA:30nCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4;s5;s8s9;;s11;d7s11;s7s12;s6s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;/rC:3.5404,-1.0627,0;4.4992,-.7593,0;2.7942,-.3883,0;4.7044,.2252,0;3.9573,.9005,0;3.0068,.5895,0;1.3131,.9519,0;5.5774,.7272,0;4.3686,1.8198,0;5.37,1.7126,0;;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;3.4341,-1.5513,0;4.8701,-1.0946,0;2.3181,-.5412,0;5.7799,.2701,0;6.0532,.8808,0;4.4734,2.3087,0;3.8933,1.9752,0;5.8674,1.7639,0;5.371,2.2126,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;.4999,2.0426,0;2.3692,1.7486,0;
Duplicates	DB13827_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13827_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13827_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13827_p0.sdf