CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108480_s0_p7 (9079)

Formula C₂₃H₃₃ClN₂O

MW 388.98

InChIKey VUYOCXNTVLFCAE-VPUATVTGNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 60

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 3.9413

PSA 41.28

MR 120.876

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 306.04348

PM7_Total_Energy_ev -4190.5267

PM7_Electronic_Energy_ev -36121.65917

PM7_Dipole_Debye 46.61247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.03

PM7_LUMO_Energy_ev -5.89

PM7_COSMO_Area_square_ang 444.34

PM7_COSMO_Volue_cubic_ang 502.55

PM7_Electron_Affinity_ev 5.89

PM7_Ionization_Energy_ev 13.03

PM7_Energy_Gap_ev 7.14

PM7_Global_Hardness_ev 3.57

PM7_Global_Softness_ev 0.2801120448179272

PM7_Chemical_Potential_ev -9.46

PM7_Electronigativity_ev 9.46

PM7_Back_Donation_Energy_ev -0.8925

PM7_Electrophilicity_ev 12.533837535014005

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-methyl-ammonium

SMILES c1ccc(cc1)C2c3cc(c(cc3CC[NH+](C2)CCCCCC[NH2+]C)Cl)O

Canonical_SMILES C[NH2+]CCCCCC[N@H+]1CCc2c([C@H](C1)c1ccccc1)cc(c(c2)Cl)O

InChI 1/C23H31ClN2O/c1-25-12-7-2-3-8-13-26-14-11-19-15-22(24)23(27)16-20(19)21(17-26)18-9-5-4-6-10-18/h4-6,9-10,15-16,21,25,27H,2-3,7-8,11-14,17H2,1H3/p+2/fC23H33ClN2O/h25-26H/q+2

InChI_3D 1S/C23H31ClN2O/c1-25-12-7-2-3-8-13-26-14-11-19-15-22(24)23(27)16-20(19)21(17-26)18-9-5-4-6-10-18/h4-6,9-10,15-16,21,25,27H,2-3,7-8,11-14,17H2,1H3/p+2/t21-/m1/s1

AuxInfo 1/1/N:17,19,18,1,2,3,21,20,4,5,13,23,22,14,7,6,15,8,10,9,16,12,11,27,25,24,26/E:(5,6)(9,10)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCN+N+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7s9;s6;s7d11;s10;s13;;s8s9s15;;;s18;s18;s19;s20;s21;s14s15s22;s17s23;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s24;s25;/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;-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;-6.5396,-5.8349,0;-7.1617,-5.052,0;-7.2421,-5.7545,0;-3.247,-1.9415,0;-2.6249,-2.7244,0;-3.4079,-3.3465,0;-4.03,-2.5636,0;-2.4641,-1.3193,0;-1.842,-2.1023,0;-4.1908,-3.9686,0;-4.8129,-3.1857,0;-1.6812,-.6972,0;-1.0591,-1.4802,0;-4.9737,-4.5907,0;-5.5958,-3.8078,0;-6.3787,-4.4299,0;4.8295,1.4945,0;-.391,.3116,0;-5.7566,-5.2128,0;

Duplicates CHEMBL108480_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108480_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108480_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108480_s0_p7.sdf

Formula	C₂₃H₃₃ClN₂O
MW	388.98
InChIKey	VUYOCXNTVLFCAE-VPUATVTGNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	60
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	3.9413
PSA	41.28
MR	120.876
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	306.04348
PM7_Total_Energy_ev	-4190.5267
PM7_Electronic_Energy_ev	-36121.65917
PM7_Dipole_Debye	46.61247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.03
PM7_LUMO_Energy_ev	-5.89
PM7_COSMO_Area_square_ang	444.34
PM7_COSMO_Volue_cubic_ang	502.55
PM7_Electron_Affinity_ev	5.89
PM7_Ionization_Energy_ev	13.03
PM7_Energy_Gap_ev	7.14
PM7_Global_Hardness_ev	3.57
PM7_Global_Softness_ev	0.2801120448179272
PM7_Chemical_Potential_ev	-9.46
PM7_Electronigativity_ev	9.46
PM7_Back_Donation_Energy_ev	-0.8925
PM7_Electrophilicity_ev	12.533837535014005
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-methyl-ammonium
SMILES	c1ccc(cc1)C2c3cc(c(cc3CC[NH+](C2)CCCCCC[NH2+]C)Cl)O
Canonical_SMILES	C[NH2+]CCCCCC[N@H+]1CCc2c([C@H](C1)c1ccccc1)cc(c(c2)Cl)O
InChI	1/C23H31ClN2O/c1-25-12-7-2-3-8-13-26-14-11-19-15-22(24)23(27)16-20(19)21(17-26)18-9-5-4-6-10-18/h4-6,9-10,15-16,21,25,27H,2-3,7-8,11-14,17H2,1H3/p+2/fC23H33ClN2O/h25-26H/q+2
InChI_3D	1S/C23H31ClN2O/c1-25-12-7-2-3-8-13-26-14-11-19-15-22(24)23(27)16-20(19)21(17-26)18-9-5-4-6-10-18/h4-6,9-10,15-16,21,25,27H,2-3,7-8,11-14,17H2,1H3/p+2/t21-/m1/s1
AuxInfo	1/1/N:17,19,18,1,2,3,21,20,4,5,13,23,22,14,7,6,15,8,10,9,16,12,11,27,25,24,26/E:(5,6)(9,10)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCN+N+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7s9;s6;s7d11;s10;s13;;s8s9s15;;;s18;s18;s19;s20;s21;s14s15s22;s17s23;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s24;s25;/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;-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;-6.5396,-5.8349,0;-7.1617,-5.052,0;-7.2421,-5.7545,0;-3.247,-1.9415,0;-2.6249,-2.7244,0;-3.4079,-3.3465,0;-4.03,-2.5636,0;-2.4641,-1.3193,0;-1.842,-2.1023,0;-4.1908,-3.9686,0;-4.8129,-3.1857,0;-1.6812,-.6972,0;-1.0591,-1.4802,0;-4.9737,-4.5907,0;-5.5958,-3.8078,0;-6.3787,-4.4299,0;4.8295,1.4945,0;-.391,.3116,0;-5.7566,-5.2128,0;
Duplicates	CHEMBL108480_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108480_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108480_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108480_s0_p7.sdf