CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111135_s0_p7 (12091)

Formula C₂₆H₃₀ClN₂O

MW 421.99

InChIKey IFXQPNLRICTKMO-OQDWKYEQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.23

logP 5.4964

PSA 27.91

MR 131.476

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.38187

PM7_Total_Energy_ev -4526.24276

PM7_Electronic_Energy_ev -42467.70896

PM7_Dipole_Debye 7.2983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.43

PM7_LUMO_Energy_ev -3.363

PM7_COSMO_Area_square_ang 424.42

PM7_COSMO_Volue_cubic_ang 531.21

PM7_Electron_Affinity_ev 3.363

PM7_Ionization_Energy_ev 11.43

PM7_Energy_Gap_ev 8.067

PM7_Global_Hardness_ev 4.0335

PM7_Global_Softness_ev 0.24792363951902813

PM7_Chemical_Potential_ev -7.3965

PM7_Electronigativity_ev 7.3965

PM7_Back_Donation_Energy_ev -1.008375

PM7_Electrophilicity_ev 6.78172954629974

OPENEYE_Name (3~{R},5~{R})-8-chloro-3-[2-[2-(dimethylamino)phenyl]ethyl]-5-phenyl-2,3,4,5-tetrahydro-1~{H}-3-benzazepin-3-ium-7-ol

SMILES c1ccc(cc1)C2c3cc(c(cc3CC[NH+](C2)CCc4ccccc4N(C)C)Cl)O

Canonical_SMILES CN(c1ccccc1CC[N@H+]1CCc2c([C@H](C1)c1ccccc1)cc(c(c2)Cl)O)C

InChI 1/C26H29ClN2O/c1-28(2)25-11-7-6-10-20(25)12-14-29-15-13-21-16-24(27)26(30)17-22(21)23(18-29)19-8-4-3-5-9-19/h3-11,16-17,23,30H,12-15,18H2,1-2H3/p+1/fC26H30ClN2O/h29H/q+1

InChI_3D 1S/C26H29ClN2O/c1-28(2)25-11-7-6-10-20(25)12-14-29-15-13-21-16-24(27)26(30)17-22(21)23(18-29)19-8-4-3-5-9-19/h3-11,16-17,23,30H,12-15,18H2,1-2H3/p+1/t23-/m1/s1

AuxInfo 1/1/N:23,24,1,2,3,4,5,6,7,8,9,25,19,26,20,11,10,21,12,15,14,13,22,18,16,17,30,28,27,29/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d6s7;d10;d11s13;d8;d9s15;s10;s11d17;s14;s19;;s12s13s21;;;s15;s25;s20s21s26;s16s23s24;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;s27;/rC:-.1965,4.5327,0;.8008,4.4591,0;-.7637,3.7091,0;-5.2401,-3.05,0;-5.0986,-4.0399,0;1.2353,3.5527,0;-.3292,2.8027,0;-4.4572,-2.4279,0;-4.1646,-4.4116,0;3.0895,1.006,0;3.0837,-1.0052,0;.6725,2.7199,0;2.222,.5029,0;2.2192,-.5026,0;-3.5232,-2.7995,0;-3.3722,-3.7932,0;3.9596,.4979,0;3.9567,-.5076,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;1.429,1.1418,0;-1.6583,-3.5432,0;-2.2987,-5.1525,0;-2.1531,-1.7108,0;-1.3701,-1.0887,0;;-2.443,-4.163,0;4.8276,.9945,0;4.8206,-1.0112,0;-.4126,4.9836,0;1.0826,4.8721,0;-1.2622,3.7481,0;-5.7047,-2.8651,0;-5.4914,-4.3492,0;1.734,3.5159,0;-.6128,2.3909,0;-4.5301,-1.9332,0;-4.0939,-4.9065,0;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;-1.9682,-3.1508,0;-1.3484,-3.9355,0;-1.2659,-3.2333,0;-1.8039,-5.0803,0;-2.2265,-5.6472,0;-2.7934,-5.2247,0;-1.842,-2.1023,0;-2.4641,-1.3193,0;-1.6812,-.6972,0;-1.0591,-1.4802,0;4.8295,1.4945,0;-.391,.3116,0;

Duplicates CHEMBL111135_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111135_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111135_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111135_s0_p7.sdf

Formula	C₂₆H₃₀ClN₂O
MW	421.99
InChIKey	IFXQPNLRICTKMO-OQDWKYEQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.23
logP	5.4964
PSA	27.91
MR	131.476
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.38187
PM7_Total_Energy_ev	-4526.24276
PM7_Electronic_Energy_ev	-42467.70896
PM7_Dipole_Debye	7.2983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.43
PM7_LUMO_Energy_ev	-3.363
PM7_COSMO_Area_square_ang	424.42
PM7_COSMO_Volue_cubic_ang	531.21
PM7_Electron_Affinity_ev	3.363
PM7_Ionization_Energy_ev	11.43
PM7_Energy_Gap_ev	8.067
PM7_Global_Hardness_ev	4.0335
PM7_Global_Softness_ev	0.24792363951902813
PM7_Chemical_Potential_ev	-7.3965
PM7_Electronigativity_ev	7.3965
PM7_Back_Donation_Energy_ev	-1.008375
PM7_Electrophilicity_ev	6.78172954629974
OPENEYE_Name	(3~{R},5~{R})-8-chloro-3-[2-[2-(dimethylamino)phenyl]ethyl]-5-phenyl-2,3,4,5-tetrahydro-1~{H}-3-benzazepin-3-ium-7-ol
SMILES	c1ccc(cc1)C2c3cc(c(cc3CC[NH+](C2)CCc4ccccc4N(C)C)Cl)O
Canonical_SMILES	CN(c1ccccc1CC[N@H+]1CCc2c([C@H](C1)c1ccccc1)cc(c(c2)Cl)O)C
InChI	1/C26H29ClN2O/c1-28(2)25-11-7-6-10-20(25)12-14-29-15-13-21-16-24(27)26(30)17-22(21)23(18-29)19-8-4-3-5-9-19/h3-11,16-17,23,30H,12-15,18H2,1-2H3/p+1/fC26H30ClN2O/h29H/q+1
InChI_3D	1S/C26H29ClN2O/c1-28(2)25-11-7-6-10-20(25)12-14-29-15-13-21-16-24(27)26(30)17-22(21)23(18-29)19-8-4-3-5-9-19/h3-11,16-17,23,30H,12-15,18H2,1-2H3/p+1/t23-/m1/s1
AuxInfo	1/1/N:23,24,1,2,3,4,5,6,7,8,9,25,19,26,20,11,10,21,12,15,14,13,22,18,16,17,30,28,27,29/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d6s7;d10;d11s13;d8;d9s15;s10;s11d17;s14;s19;;s12s13s21;;;s15;s25;s20s21s26;s16s23s24;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;s27;/rC:-.1965,4.5327,0;.8008,4.4591,0;-.7637,3.7091,0;-5.2401,-3.05,0;-5.0986,-4.0399,0;1.2353,3.5527,0;-.3292,2.8027,0;-4.4572,-2.4279,0;-4.1646,-4.4116,0;3.0895,1.006,0;3.0837,-1.0052,0;.6725,2.7199,0;2.222,.5029,0;2.2192,-.5026,0;-3.5232,-2.7995,0;-3.3722,-3.7932,0;3.9596,.4979,0;3.9567,-.5076,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;1.429,1.1418,0;-1.6583,-3.5432,0;-2.2987,-5.1525,0;-2.1531,-1.7108,0;-1.3701,-1.0887,0;;-2.443,-4.163,0;4.8276,.9945,0;4.8206,-1.0112,0;-.4126,4.9836,0;1.0826,4.8721,0;-1.2622,3.7481,0;-5.7047,-2.8651,0;-5.4914,-4.3492,0;1.734,3.5159,0;-.6128,2.3909,0;-4.5301,-1.9332,0;-4.0939,-4.9065,0;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;-1.9682,-3.1508,0;-1.3484,-3.9355,0;-1.2659,-3.2333,0;-1.8039,-5.0803,0;-2.2265,-5.6472,0;-2.7934,-5.2247,0;-1.842,-2.1023,0;-2.4641,-1.3193,0;-1.6812,-.6972,0;-1.0591,-1.4802,0;4.8295,1.4945,0;-.391,.3116,0;
Duplicates	CHEMBL111135_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111135_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111135_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111135_s0_p7.sdf