CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04840_s0_p0 (5180)

Formula C₁₀H₁₃N₃

MW 175.23

InChIKey JWPGJSVJDAJRLW-HPXYYLAHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 1.6761

PSA 53.11

MR 56.9831

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.89233

PM7_Total_Energy_ev -1961.55097

PM7_Electronic_Energy_ev -11828.94756

PM7_Dipole_Debye 4.11546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.807

PM7_LUMO_Energy_ev 0.04

PM7_COSMO_Area_square_ang 209.46

PM7_COSMO_Volue_cubic_ang 219.13

PM7_Electron_Affinity_ev -0.04

PM7_Ionization_Energy_ev 8.807

PM7_Energy_Gap_ev 8.847

PM7_Global_Hardness_ev 4.4235

PM7_Global_Softness_ev 0.22606533288120267

PM7_Chemical_Potential_ev -4.3835

PM7_Electronigativity_ev 4.3835

PM7_Back_Donation_Energy_ev -1.105875

PM7_Electrophilicity_ev 2.171930852266305

OPENEYE_Name 3,4-dihydro-1~{H}-isoquinoline-2-carboxamidine

SMILES c1ccc2c(c1)CCN(C2)C(=N)N

Canonical_SMILES NC(=N)N1CCc2c(C1)cccc2

InChI 1/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)/f/h11H,12H2

InChI_3D 1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)

AuxInfo 1/1/N:1,2,3,4,8,10,9,5,6,7,11,13,12/E:(11,12)/F:m/rA:26nCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6;s8;w7;s7s9s10;s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s13;s13;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;4.3535,1.4968,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.3588,2.4968,0;3.4848,1.0014,0;5.2168,.9922,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;4.7932,2.7444,0;5.2142,.4922,0;5.6512,1.2398,0;

Duplicates DB04840_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04840_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04840_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04840_s0_p0.sdf

Formula	C₁₀H₁₃N₃
MW	175.23
InChIKey	JWPGJSVJDAJRLW-HPXYYLAHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	1.6761
PSA	53.11
MR	56.9831
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.89233
PM7_Total_Energy_ev	-1961.55097
PM7_Electronic_Energy_ev	-11828.94756
PM7_Dipole_Debye	4.11546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.807
PM7_LUMO_Energy_ev	0.04
PM7_COSMO_Area_square_ang	209.46
PM7_COSMO_Volue_cubic_ang	219.13
PM7_Electron_Affinity_ev	-0.04
PM7_Ionization_Energy_ev	8.807
PM7_Energy_Gap_ev	8.847
PM7_Global_Hardness_ev	4.4235
PM7_Global_Softness_ev	0.22606533288120267
PM7_Chemical_Potential_ev	-4.3835
PM7_Electronigativity_ev	4.3835
PM7_Back_Donation_Energy_ev	-1.105875
PM7_Electrophilicity_ev	2.171930852266305
OPENEYE_Name	3,4-dihydro-1~{H}-isoquinoline-2-carboxamidine
SMILES	c1ccc2c(c1)CCN(C2)C(=N)N
Canonical_SMILES	NC(=N)N1CCc2c(C1)cccc2
InChI	1/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)/f/h11H,12H2
InChI_3D	1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)
AuxInfo	1/1/N:1,2,3,4,8,10,9,5,6,7,11,13,12/E:(11,12)/F:m/rA:26nCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6;s8;w7;s7s9s10;s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s13;s13;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;4.3535,1.4968,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.3588,2.4968,0;3.4848,1.0014,0;5.2168,.9922,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;4.7932,2.7444,0;5.2142,.4922,0;5.6512,1.2398,0;
Duplicates	DB04840_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04840_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04840_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04840_s0_p0.sdf