CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108764_s0_p7 (9388)

Formula C₂₄H₃₅ClN₂O

MW 403.01

InChIKey ZTSNZIXPBUGZCP-WTDUMCJTNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 63

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.32

logP 3.8926

PSA 29.11

MR 125.777

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 303.20124

PM7_Total_Energy_ev -4340.37677

PM7_Electronic_Energy_ev -38489.23293

PM7_Dipole_Debye 40.15379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.075

PM7_LUMO_Energy_ev -5.896

PM7_COSMO_Area_square_ang 457.91

PM7_COSMO_Volue_cubic_ang 525.29

PM7_Electron_Affinity_ev 5.896

PM7_Ionization_Energy_ev 13.075

PM7_Energy_Gap_ev 7.179

PM7_Global_Hardness_ev 3.5895

PM7_Global_Softness_ev 0.2785903329154478

PM7_Chemical_Potential_ev -9.4855

PM7_Electronigativity_ev 9.4855

PM7_Back_Donation_Energy_ev -0.897375

PM7_Electrophilicity_ev 12.533042241259228

OPENEYE_Name 6-[(3~{S},5~{R})-8-chloro-7-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1~{H}-3-benzazepin-3-ium-3-yl]hexyl-dimethyl-ammonium

SMILES c1ccc(cc1)C2c3cc(c(cc3CC[NH+](C2)CCCCCC[NH+](C)C)Cl)O

Canonical_SMILES C[NH+](CCCCCC[N@H+]1CCc2c([C@H](C1)c1ccccc1)cc(c(c2)Cl)O)C

InChI 1/C24H33ClN2O/c1-26(2)13-8-3-4-9-14-27-15-12-20-16-23(25)24(28)17-21(20)22(18-27)19-10-6-5-7-11-19/h5-7,10-11,16-17,22,28H,3-4,8-9,12-15,18H2,1-2H3/p+2/fC24H35ClN2O/h26-27H/q+2

InChI_3D 1S/C24H33ClN2O/c1-26(2)13-8-3-4-9-14-27-15-12-20-16-23(25)24(28)17-21(20)22(18-27)19-10-6-5-7-11-19/h5-7,10-11,16-17,22,28H,3-4,8-9,12-15,18H2,1-2H3/p+2/t22-/m1/s1

AuxInfo 1/1/N:17,18,20,19,1,2,3,22,21,4,5,13,24,23,14,7,6,15,8,10,9,16,12,11,28,26,25,27/E:(1,2)(6,7)(10,11)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCN+N+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7s9;s6;s7d11;s10;s13;;s8s9s15;;;;s19;s19;s20;s21;s22;s14s15s23;s17s18s24;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s25;s26;/rC:-.1965,4.5327,0;.8008,4.4591,0;-.7637,3.7091,0;1.2353,3.5527,0;-.3292,2.8027,0;3.0895,1.006,0;3.0837,-1.0052,0;.6725,2.7199,0;2.222,.5029,0;2.2192,-.5026,0;3.9596,.4979,0;3.9567,-.5076,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;1.429,1.1418,0;-5.4456,-5.6043,0;-6.8506,-5.4435,0;-2.936,-2.3329,0;-3.7189,-2.955,0;-2.1531,-1.7108,0;-4.5018,-3.5771,0;-1.3701,-1.0887,0;-5.2848,-4.1993,0;;-6.0677,-4.8214,0;4.8276,.9945,0;4.8206,-1.0112,0;-.4126,4.9836,0;1.0826,4.8721,0;-1.2622,3.7481,0;1.734,3.5159,0;-.6128,2.3909,0;3.0903,1.506,0;3.0816,-1.5052,0;1.8153,-1.4476,0;1.2082,-1.5872,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;1.821,1.4522,0;-5.0541,-5.2932,0;-5.837,-5.9154,0;-5.1345,-5.9958,0;-6.5396,-5.8349,0;-7.1617,-5.052,0;-7.2421,-5.7545,0;-2.6249,-2.7244,0;-3.247,-1.9415,0;-4.03,-2.5636,0;-3.4079,-3.3465,0;-1.842,-2.1023,0;-2.4641,-1.3193,0;-4.8129,-3.1857,0;-4.1908,-3.9686,0;-1.0591,-1.4802,0;-1.6812,-.6972,0;-5.5958,-3.8078,0;-4.9737,-4.5907,0;4.8295,1.4945,0;-.391,.3116,0;-6.3788,-4.4299,0;

Duplicates CHEMBL108764_s0_p7;CHEMBL2111925_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108764_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108764_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108764_s0_p7.sdf

Formula	C₂₄H₃₅ClN₂O
MW	403.01
InChIKey	ZTSNZIXPBUGZCP-WTDUMCJTNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	63
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.32
logP	3.8926
PSA	29.11
MR	125.777
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	303.20124
PM7_Total_Energy_ev	-4340.37677
PM7_Electronic_Energy_ev	-38489.23293
PM7_Dipole_Debye	40.15379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.075
PM7_LUMO_Energy_ev	-5.896
PM7_COSMO_Area_square_ang	457.91
PM7_COSMO_Volue_cubic_ang	525.29
PM7_Electron_Affinity_ev	5.896
PM7_Ionization_Energy_ev	13.075
PM7_Energy_Gap_ev	7.179
PM7_Global_Hardness_ev	3.5895
PM7_Global_Softness_ev	0.2785903329154478
PM7_Chemical_Potential_ev	-9.4855
PM7_Electronigativity_ev	9.4855
PM7_Back_Donation_Energy_ev	-0.897375
PM7_Electrophilicity_ev	12.533042241259228
OPENEYE_Name	6-[(3~{S},5~{R})-8-chloro-7-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1~{H}-3-benzazepin-3-ium-3-yl]hexyl-dimethyl-ammonium
SMILES	c1ccc(cc1)C2c3cc(c(cc3CC[NH+](C2)CCCCCC[NH+](C)C)Cl)O
Canonical_SMILES	C[NH+](CCCCCC[N@H+]1CCc2c([C@H](C1)c1ccccc1)cc(c(c2)Cl)O)C
InChI	1/C24H33ClN2O/c1-26(2)13-8-3-4-9-14-27-15-12-20-16-23(25)24(28)17-21(20)22(18-27)19-10-6-5-7-11-19/h5-7,10-11,16-17,22,28H,3-4,8-9,12-15,18H2,1-2H3/p+2/fC24H35ClN2O/h26-27H/q+2
InChI_3D	1S/C24H33ClN2O/c1-26(2)13-8-3-4-9-14-27-15-12-20-16-23(25)24(28)17-21(20)22(18-27)19-10-6-5-7-11-19/h5-7,10-11,16-17,22,28H,3-4,8-9,12-15,18H2,1-2H3/p+2/t22-/m1/s1
AuxInfo	1/1/N:17,18,20,19,1,2,3,22,21,4,5,13,24,23,14,7,6,15,8,10,9,16,12,11,28,26,25,27/E:(1,2)(6,7)(10,11)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCN+N+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7s9;s6;s7d11;s10;s13;;s8s9s15;;;;s19;s19;s20;s21;s22;s14s15s23;s17s18s24;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s25;s26;/rC:-.1965,4.5327,0;.8008,4.4591,0;-.7637,3.7091,0;1.2353,3.5527,0;-.3292,2.8027,0;3.0895,1.006,0;3.0837,-1.0052,0;.6725,2.7199,0;2.222,.5029,0;2.2192,-.5026,0;3.9596,.4979,0;3.9567,-.5076,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;1.429,1.1418,0;-5.4456,-5.6043,0;-6.8506,-5.4435,0;-2.936,-2.3329,0;-3.7189,-2.955,0;-2.1531,-1.7108,0;-4.5018,-3.5771,0;-1.3701,-1.0887,0;-5.2848,-4.1993,0;;-6.0677,-4.8214,0;4.8276,.9945,0;4.8206,-1.0112,0;-.4126,4.9836,0;1.0826,4.8721,0;-1.2622,3.7481,0;1.734,3.5159,0;-.6128,2.3909,0;3.0903,1.506,0;3.0816,-1.5052,0;1.8153,-1.4476,0;1.2082,-1.5872,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;1.821,1.4522,0;-5.0541,-5.2932,0;-5.837,-5.9154,0;-5.1345,-5.9958,0;-6.5396,-5.8349,0;-7.1617,-5.052,0;-7.2421,-5.7545,0;-2.6249,-2.7244,0;-3.247,-1.9415,0;-4.03,-2.5636,0;-3.4079,-3.3465,0;-1.842,-2.1023,0;-2.4641,-1.3193,0;-4.8129,-3.1857,0;-4.1908,-3.9686,0;-1.0591,-1.4802,0;-1.6812,-.6972,0;-5.5958,-3.8078,0;-4.9737,-4.5907,0;4.8295,1.4945,0;-.391,.3116,0;-6.3788,-4.4299,0;
Duplicates	CHEMBL108764_s0_p7;CHEMBL2111925_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108764_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108764_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108764_s0_p7.sdf