CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04840_s0_p7 (5181)

Formula C₁₀H₁₄N₃

MW 176.24

InChIKey JWPGJSVJDAJRLW-FXDVOSIUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 1.8903

PSA 55.28

MR 57.9458

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.3581

PM7_Total_Energy_ev -1969.51739

PM7_Electronic_Energy_ev -12070.66377

PM7_Dipole_Debye 9.65795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.567

PM7_LUMO_Energy_ev -4.058

PM7_COSMO_Area_square_ang 210.62

PM7_COSMO_Volue_cubic_ang 219.73

PM7_Electron_Affinity_ev 4.058

PM7_Ionization_Energy_ev 12.567

PM7_Energy_Gap_ev 8.509

PM7_Global_Hardness_ev 4.2545

PM7_Global_Softness_ev 0.2350452462098954

PM7_Chemical_Potential_ev -8.3125

PM7_Electronigativity_ev 8.3125

PM7_Back_Donation_Energy_ev -1.063625

PM7_Electrophilicity_ev 8.120537812903985

OPENEYE_Name [amino(3,4-dihydro-1~{H}-isoquinolin-2-yl)methylene]ammonium

SMILES c1ccc2c(c1)CCN(C2)C(=[NH2+])N

Canonical_SMILES NC(=[NH2])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)/p+1/fC10H14N3/h11-12H2/q+1

InChI_3D 1S/C10H14N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7,11-12H2

AuxInfo 1/1/N:1,2,3,4,8,10,9,5,6,7,11,13,12/E:(11,12)/F:m/E:m/rA:27nCCCCCCCCCCN+NNHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6;s8;d7;s7s9s10;s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s13;s13;s11;/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;5.2168,.9922,0;3.4848,1.0014,0;4.3588,2.4968,0;-.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;5.6512,1.2398,0;3.9271,2.7491,0;4.7932,2.7444,0;5.2142,.4922,0;

Duplicates DB04840_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04840_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04840_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04840_s0_p7.sdf

Formula	C₁₀H₁₄N₃
MW	176.24
InChIKey	JWPGJSVJDAJRLW-FXDVOSIUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	1.8903
PSA	55.28
MR	57.9458
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.3581
PM7_Total_Energy_ev	-1969.51739
PM7_Electronic_Energy_ev	-12070.66377
PM7_Dipole_Debye	9.65795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.567
PM7_LUMO_Energy_ev	-4.058
PM7_COSMO_Area_square_ang	210.62
PM7_COSMO_Volue_cubic_ang	219.73
PM7_Electron_Affinity_ev	4.058
PM7_Ionization_Energy_ev	12.567
PM7_Energy_Gap_ev	8.509
PM7_Global_Hardness_ev	4.2545
PM7_Global_Softness_ev	0.2350452462098954
PM7_Chemical_Potential_ev	-8.3125
PM7_Electronigativity_ev	8.3125
PM7_Back_Donation_Energy_ev	-1.063625
PM7_Electrophilicity_ev	8.120537812903985
OPENEYE_Name	[amino(3,4-dihydro-1~{H}-isoquinolin-2-yl)methylene]ammonium
SMILES	c1ccc2c(c1)CCN(C2)C(=[NH2+])N
Canonical_SMILES	NC(=[NH2])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)/p+1/fC10H14N3/h11-12H2/q+1
InChI_3D	1S/C10H14N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7,11-12H2
AuxInfo	1/1/N:1,2,3,4,8,10,9,5,6,7,11,13,12/E:(11,12)/F:m/E:m/rA:27nCCCCCCCCCCN+NNHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6;s8;d7;s7s9s10;s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s13;s13;s11;/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;5.2168,.9922,0;3.4848,1.0014,0;4.3588,2.4968,0;-.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;5.6512,1.2398,0;3.9271,2.7491,0;4.7932,2.7444,0;5.2142,.4922,0;
Duplicates	DB04840_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04840_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04840_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04840_s0_p7.sdf