CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16249_p7 (12948)

Formula C₂₄H₂₉ClN₃O

MW 410.97

InChIKey VEVMYTDOWUQLGI-ZNWXRQGNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 5.1511

PSA 61.76

MR 124.043

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.6731

PM7_Total_Energy_ev -4454.45369

PM7_Electronic_Energy_ev -39696.47689

PM7_Dipole_Debye 20.42346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.819

PM7_LUMO_Energy_ev -3.516

PM7_COSMO_Area_square_ang 431.92

PM7_COSMO_Volue_cubic_ang 501.52

PM7_Electron_Affinity_ev 3.516

PM7_Ionization_Energy_ev 10.819

PM7_Energy_Gap_ev 7.303

PM7_Global_Hardness_ev 3.6515

PM7_Global_Softness_ev 0.2738600575106121

PM7_Chemical_Potential_ev -7.1675

PM7_Electronigativity_ev 7.1675

PM7_Back_Donation_Energy_ev -0.912875

PM7_Electrophilicity_ev 7.034514069560455

OPENEYE_Name ~{tert}-butyl-[[8-[(7-chloro-4-quinolyl)amino]-5-hydroxy-tetralin-6-yl]methyl]ammonium

SMILES c1cc(cc2c1c(ccn2)Nc3cc(c(c4c3CCCC4)O)C[NH2+]C(C)(C)C)Cl

Canonical_SMILES Clc1ccc2c(c1)nccc2Nc1cc(C[NH2+]C(C)(C)C)c(c2c1CCCC2)O

InChI 1/C24H28ClN3O/c1-24(2,3)27-14-15-12-22(17-6-4-5-7-18(17)23(15)29)28-20-10-11-26-21-13-16(25)8-9-19(20)21/h8-13,27,29H,4-7,14H2,1-3H3,(H,26,28)/p+1/fC24H29ClN3O/h27-28H/q+1

InChI_3D 1S/C24H28ClN3O/c1-24(2,3)27-14-15-12-22(17-6-4-5-7-18(17)23(15)29)28-20-10-11-26-21-13-16(25)8-9-19(20)21/h8-13,27,29H,4-7,14H2,1-3H3,(H,26,28)/p+1

AuxInfo 1/1/N:20,21,22,18,19,16,17,2,1,3,6,4,5,23,10,15,8,9,7,12,11,13,14,24,29,25,27,26,28/E:(1,2,3)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1;;s8;d4;s5s7;s3d7;s4d8;d9s10;s2d5;s8;s9;s16;s17s18;;;;s10;s20s21s22;s6d11;s12s13;s23s24;s14;s15;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;s27;s28;s27;/rC:.8707,-.4993,0;;3.4805,-.0073,0;4.3251,-2.2619,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;3.4486,-3.7617,0;4.3176,-4.268,0;5.1934,-2.7693,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4574,-2.7601,0;5.1939,-3.7749,0;0,1.0089,0;2.5806,-4.2583,0;4.3184,-5.2708,0;2.5738,-5.2631,0;3.4427,-5.7694,0;8.6622,-.7775,0;7.297,-.4083,0;8.2929,-2.1427,0;6.0606,-2.2714,0;7.795,-1.2755,0;2.6125,1.5125,0;2.5941,-2.2553,0;6.9278,-1.7734,0;6.0573,-4.2794,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;4.327,-1.7619,0;.8707,2.0185,0;3.9191,1.2491,0;2.0877,-4.3422,0;2.4119,-3.7876,0;4.811,-5.1847,0;4.4877,-5.7413,0;2.4005,-5.7321,0;2.0819,-5.1734,0;3.7621,-6.1542,0;3.1196,-6.151,0;8.9112,-1.2111,0;8.4132,-.3439,0;9.0958,-.5285,0;7.7306,-.1593,0;6.8634,-.6573,0;7.048,.0253,0;7.8593,-2.3917,0;8.5419,-2.5763,0;8.7265,-1.8937,0;5.8116,-1.8378,0;6.3095,-2.705,0;2.1597,-2.5029,0;7.1767,-2.207,0;6.4916,-4.0317,0;6.6788,-1.3398,0;

Duplicates DB16249_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16249_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16249_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16249_p7.sdf

Formula	C₂₄H₂₉ClN₃O
MW	410.97
InChIKey	VEVMYTDOWUQLGI-ZNWXRQGNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	5.1511
PSA	61.76
MR	124.043
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.6731
PM7_Total_Energy_ev	-4454.45369
PM7_Electronic_Energy_ev	-39696.47689
PM7_Dipole_Debye	20.42346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.819
PM7_LUMO_Energy_ev	-3.516
PM7_COSMO_Area_square_ang	431.92
PM7_COSMO_Volue_cubic_ang	501.52
PM7_Electron_Affinity_ev	3.516
PM7_Ionization_Energy_ev	10.819
PM7_Energy_Gap_ev	7.303
PM7_Global_Hardness_ev	3.6515
PM7_Global_Softness_ev	0.2738600575106121
PM7_Chemical_Potential_ev	-7.1675
PM7_Electronigativity_ev	7.1675
PM7_Back_Donation_Energy_ev	-0.912875
PM7_Electrophilicity_ev	7.034514069560455
OPENEYE_Name	~{tert}-butyl-[[8-[(7-chloro-4-quinolyl)amino]-5-hydroxy-tetralin-6-yl]methyl]ammonium
SMILES	c1cc(cc2c1c(ccn2)Nc3cc(c(c4c3CCCC4)O)C[NH2+]C(C)(C)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)nccc2Nc1cc(C[NH2+]C(C)(C)C)c(c2c1CCCC2)O
InChI	1/C24H28ClN3O/c1-24(2,3)27-14-15-12-22(17-6-4-5-7-18(17)23(15)29)28-20-10-11-26-21-13-16(25)8-9-19(20)21/h8-13,27,29H,4-7,14H2,1-3H3,(H,26,28)/p+1/fC24H29ClN3O/h27-28H/q+1
InChI_3D	1S/C24H28ClN3O/c1-24(2,3)27-14-15-12-22(17-6-4-5-7-18(17)23(15)29)28-20-10-11-26-21-13-16(25)8-9-19(20)21/h8-13,27,29H,4-7,14H2,1-3H3,(H,26,28)/p+1
AuxInfo	1/1/N:20,21,22,18,19,16,17,2,1,3,6,4,5,23,10,15,8,9,7,12,11,13,14,24,29,25,27,26,28/E:(1,2,3)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1;;s8;d4;s5s7;s3d7;s4d8;d9s10;s2d5;s8;s9;s16;s17s18;;;;s10;s20s21s22;s6d11;s12s13;s23s24;s14;s15;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;s27;s28;s27;/rC:.8707,-.4993,0;;3.4805,-.0073,0;4.3251,-2.2619,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;3.4486,-3.7617,0;4.3176,-4.268,0;5.1934,-2.7693,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4574,-2.7601,0;5.1939,-3.7749,0;0,1.0089,0;2.5806,-4.2583,0;4.3184,-5.2708,0;2.5738,-5.2631,0;3.4427,-5.7694,0;8.6622,-.7775,0;7.297,-.4083,0;8.2929,-2.1427,0;6.0606,-2.2714,0;7.795,-1.2755,0;2.6125,1.5125,0;2.5941,-2.2553,0;6.9278,-1.7734,0;6.0573,-4.2794,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;4.327,-1.7619,0;.8707,2.0185,0;3.9191,1.2491,0;2.0877,-4.3422,0;2.4119,-3.7876,0;4.811,-5.1847,0;4.4877,-5.7413,0;2.4005,-5.7321,0;2.0819,-5.1734,0;3.7621,-6.1542,0;3.1196,-6.151,0;8.9112,-1.2111,0;8.4132,-.3439,0;9.0958,-.5285,0;7.7306,-.1593,0;6.8634,-.6573,0;7.048,.0253,0;7.8593,-2.3917,0;8.5419,-2.5763,0;8.7265,-1.8937,0;5.8116,-1.8378,0;6.3095,-2.705,0;2.1597,-2.5029,0;7.1767,-2.207,0;6.4916,-4.0317,0;6.6788,-1.3398,0;
Duplicates	DB16249_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16249_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16249_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16249_p7.sdf