CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108764_s0_p0 (9387)

Formula C₂₄H₃₃ClN₂O

MW 400.99

InChIKey ZTSNZIXPBUGZCP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.32

logP 5.0955

PSA 26.71

MR 123.557

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.70475

PM7_Total_Energy_ev -4327.65079

PM7_Electronic_Energy_ev -37719.8598

PM7_Dipole_Debye 5.28954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev -0.199

PM7_COSMO_Area_square_ang 453.62

PM7_COSMO_Volue_cubic_ang 519.46

PM7_Electron_Affinity_ev 0.199

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 8.511

PM7_Global_Hardness_ev 4.2555

PM7_Global_Softness_ev 0.2349900129244507

PM7_Chemical_Potential_ev -4.4545

PM7_Electronigativity_ev 4.4545

PM7_Back_Donation_Energy_ev -1.063875

PM7_Electrophilicity_ev 2.3314029197509107

OPENEYE_Name (3~{S},5~{R})-8-chloro-3-[6-(dimethylamino)hexyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol

SMILES c1ccc(cc1)C2c3cc(c(cc3CCN(C2)CCCCCCN(C)C)Cl)O

Canonical_SMILES CN(CCCCCCN1CCc2c([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

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/t22-/m1/s1

AuxInfo 1/0/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)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-7.5006,-.8606,0;-7.4994,.8715,0;-3,.0022,0;-4,.0029,0;-2,.0015,0;-5,.0036,0;-1,.0007,0;-6,.0044,0;;-7,.0051,0;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;-7.0678,-1.1109,0;-7.9335,-.6103,0;-7.7509,-1.2934,0;-7.9326,.6218,0;-7.0662,1.1212,0;-7.7491,1.3047,0;-2.9996,.5022,0;-3.0004,-.4978,0;-4.0004,-.4971,0;-3.9996,.5029,0;-2.0004,-.4985,0;-1.9996,.5015,0;-5.0004,-.4964,0;-4.9996,.5036,0;-.9996,.5007,0;-1.0004,-.4993,0;-6.0004,-.4956,0;-5.9996,.5044,0;4.8295,1.4945,0;

Duplicates CHEMBL108764_s0_p0;CHEMBL2111925_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108764_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108764_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108764_s0_p0.sdf

Formula	C₂₄H₃₃ClN₂O
MW	400.99
InChIKey	ZTSNZIXPBUGZCP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.32
logP	5.0955
PSA	26.71
MR	123.557
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.70475
PM7_Total_Energy_ev	-4327.65079
PM7_Electronic_Energy_ev	-37719.8598
PM7_Dipole_Debye	5.28954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	-0.199
PM7_COSMO_Area_square_ang	453.62
PM7_COSMO_Volue_cubic_ang	519.46
PM7_Electron_Affinity_ev	0.199
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	8.511
PM7_Global_Hardness_ev	4.2555
PM7_Global_Softness_ev	0.2349900129244507
PM7_Chemical_Potential_ev	-4.4545
PM7_Electronigativity_ev	4.4545
PM7_Back_Donation_Energy_ev	-1.063875
PM7_Electrophilicity_ev	2.3314029197509107
OPENEYE_Name	(3~{S},5~{R})-8-chloro-3-[6-(dimethylamino)hexyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILES	c1ccc(cc1)C2c3cc(c(cc3CCN(C2)CCCCCCN(C)C)Cl)O
Canonical_SMILES	CN(CCCCCCN1CCc2c([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
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/t22-/m1/s1
AuxInfo	1/0/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)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-7.5006,-.8606,0;-7.4994,.8715,0;-3,.0022,0;-4,.0029,0;-2,.0015,0;-5,.0036,0;-1,.0007,0;-6,.0044,0;;-7,.0051,0;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;-7.0678,-1.1109,0;-7.9335,-.6103,0;-7.7509,-1.2934,0;-7.9326,.6218,0;-7.0662,1.1212,0;-7.7491,1.3047,0;-2.9996,.5022,0;-3.0004,-.4978,0;-4.0004,-.4971,0;-3.9996,.5029,0;-2.0004,-.4985,0;-1.9996,.5015,0;-5.0004,-.4964,0;-4.9996,.5036,0;-.9996,.5007,0;-1.0004,-.4993,0;-6.0004,-.4956,0;-5.9996,.5044,0;4.8295,1.4945,0;
Duplicates	CHEMBL108764_s0_p0;CHEMBL2111925_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108764_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108764_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108764_s0_p0.sdf