CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07940_p7 (7447)

Formula C₂₀H₂₀IN₂

MW 415.3

InChIKey ZUCWQTWGZGIYPV-AMDNJQTHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.77

logP 4.8224

PSA 26.17

MR 106.579

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 220.16655

PM7_Total_Energy_ev -3315.69499

PM7_Electronic_Energy_ev -26308.15374

PM7_Dipole_Debye 19.07141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.747

PM7_LUMO_Energy_ev -5.172

PM7_COSMO_Area_square_ang 353.79

PM7_COSMO_Volue_cubic_ang 406.16

PM7_Electron_Affinity_ev 5.172

PM7_Ionization_Energy_ev 10.747

PM7_Energy_Gap_ev 5.575

PM7_Global_Hardness_ev 2.7875

PM7_Global_Softness_ev 0.35874439461883406

PM7_Chemical_Potential_ev -7.9595

PM7_Electronigativity_ev 7.9595

PM7_Back_Donation_Energy_ev -0.696875

PM7_Electrophilicity_ev 11.363881659192826

OPENEYE_Name ~{N}-[(3-iodophenyl)methyl]-1,2,3,4-tetrahydroacridin-10-ium-9-amine

SMILES c1ccc2c(c1)c(c3c([nH+]2)CCCC3)NCc4cccc(c4)I

Canonical_SMILES Ic1cccc(c1)CNc1c2CCCCc2[nH+]c2c1cccc2

InChI 1/C20H19IN2/c21-15-7-5-6-14(12-15)13-22-20-16-8-1-3-10-18(16)23-19-11-4-2-9-17(19)20/h1,3,5-8,10,12H,2,4,9,11,13H2,(H,22,23)/p+1/fC20H20IN2/h22-23H/q+1

InChI_3D 1S/C20H19IN2/c21-15-7-5-6-14(12-15)13-22-20-16-8-1-3-10-18(16)23-19-11-4-2-9-17(19)20/h1,3,5-8,10,12H,2,4,9,11,13H2,(H,22,23)/p+1

AuxInfo 1/1/N:1,18,2,19,3,5,7,4,16,6,17,8,20,11,14,9,10,12,15,13,23,22,21/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCN+NIHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;;s5d8;d6s9;s9d10;d7s8;s10;s10;s15;s16;s17s18;s11;s12d15;s13s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s21;/rC:;0,-1.0057,0;-.8732,3.2449,0;.8679,.5079,0;-.0036,2.751,0;.8679,-1.5033,0;-.8773,4.2501,0;.8577,4.2573,0;1.7358,0,0;3.4735,.0022,0;.8618,3.2521,0;1.7371,-1.0057,0;2.6012,.5067,0;-.0119,4.7614,0;3.4738,-1.0059,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;1.7292,2.7544,0;2.6038,-1.5046,0;2.5965,2.2567,0;-.016,5.7614,0;-.4337,.2487,0;-.4326,-1.2564,0;-1.3048,2.9925,0;.8679,1.0079,0;-.0016,2.251,0;.8677,-2.0033,0;-1.3121,4.497,0;1.2904,4.5078,0;4.019,.8915,0;4.6627,.8926,0;4.663,-1.8903,0;4.0206,-1.8896,0;5.3869,.4725,0;5.7078,-.0842,0;5.7083,-.9188,0;5.3861,-1.4754,0;1.978,3.1881,0;1.4803,2.3207,0;3.0289,2.5078,0;2.6033,-2.0046,0;

Duplicates DB07940_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07940_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07940_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07940_p7.sdf

Formula	C₂₀H₂₀IN₂
MW	415.3
InChIKey	ZUCWQTWGZGIYPV-AMDNJQTHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.77
logP	4.8224
PSA	26.17
MR	106.579
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	220.16655
PM7_Total_Energy_ev	-3315.69499
PM7_Electronic_Energy_ev	-26308.15374
PM7_Dipole_Debye	19.07141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.747
PM7_LUMO_Energy_ev	-5.172
PM7_COSMO_Area_square_ang	353.79
PM7_COSMO_Volue_cubic_ang	406.16
PM7_Electron_Affinity_ev	5.172
PM7_Ionization_Energy_ev	10.747
PM7_Energy_Gap_ev	5.575
PM7_Global_Hardness_ev	2.7875
PM7_Global_Softness_ev	0.35874439461883406
PM7_Chemical_Potential_ev	-7.9595
PM7_Electronigativity_ev	7.9595
PM7_Back_Donation_Energy_ev	-0.696875
PM7_Electrophilicity_ev	11.363881659192826
OPENEYE_Name	~{N}-[(3-iodophenyl)methyl]-1,2,3,4-tetrahydroacridin-10-ium-9-amine
SMILES	c1ccc2c(c1)c(c3c([nH+]2)CCCC3)NCc4cccc(c4)I
Canonical_SMILES	Ic1cccc(c1)CNc1c2CCCCc2[nH+]c2c1cccc2
InChI	1/C20H19IN2/c21-15-7-5-6-14(12-15)13-22-20-16-8-1-3-10-18(16)23-19-11-4-2-9-17(19)20/h1,3,5-8,10,12H,2,4,9,11,13H2,(H,22,23)/p+1/fC20H20IN2/h22-23H/q+1
InChI_3D	1S/C20H19IN2/c21-15-7-5-6-14(12-15)13-22-20-16-8-1-3-10-18(16)23-19-11-4-2-9-17(19)20/h1,3,5-8,10,12H,2,4,9,11,13H2,(H,22,23)/p+1
AuxInfo	1/1/N:1,18,2,19,3,5,7,4,16,6,17,8,20,11,14,9,10,12,15,13,23,22,21/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCN+NIHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;;s5d8;d6s9;s9d10;d7s8;s10;s10;s15;s16;s17s18;s11;s12d15;s13s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s21;/rC:;0,-1.0057,0;-.8732,3.2449,0;.8679,.5079,0;-.0036,2.751,0;.8679,-1.5033,0;-.8773,4.2501,0;.8577,4.2573,0;1.7358,0,0;3.4735,.0022,0;.8618,3.2521,0;1.7371,-1.0057,0;2.6012,.5067,0;-.0119,4.7614,0;3.4738,-1.0059,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;1.7292,2.7544,0;2.6038,-1.5046,0;2.5965,2.2567,0;-.016,5.7614,0;-.4337,.2487,0;-.4326,-1.2564,0;-1.3048,2.9925,0;.8679,1.0079,0;-.0016,2.251,0;.8677,-2.0033,0;-1.3121,4.497,0;1.2904,4.5078,0;4.019,.8915,0;4.6627,.8926,0;4.663,-1.8903,0;4.0206,-1.8896,0;5.3869,.4725,0;5.7078,-.0842,0;5.7083,-.9188,0;5.3861,-1.4754,0;1.978,3.1881,0;1.4803,2.3207,0;3.0289,2.5078,0;2.6033,-2.0046,0;
Duplicates	DB07940_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07940_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07940_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07940_p7.sdf