CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192140 (2534504)

Formula C₂₃H₂₅ClN₂O₂

MW 396.92

InChIKey WDSSGUDIBZGCTR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 4.4662

PSA 32.78

MR 118.857

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.48394

PM7_Total_Energy_ev -4391.89008

PM7_Electronic_Energy_ev -38786.13739

PM7_Dipole_Debye 7.80897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.452

PM7_LUMO_Energy_ev -0.001

PM7_COSMO_Area_square_ang 392.69

PM7_COSMO_Volue_cubic_ang 472.38

PM7_Electron_Affinity_ev 0.001

PM7_Ionization_Energy_ev 7.452

PM7_Energy_Gap_ev 7.451

PM7_Global_Hardness_ev 3.7255

PM7_Global_Softness_ev 0.2684203462622467

PM7_Chemical_Potential_ev -3.7265

PM7_Electronigativity_ev 3.7265

PM7_Back_Donation_Energy_ev -0.931375

PM7_Electrophilicity_ev 1.8637501342101732

OPENEYE_Name 2-(4-chlorophenyl)-1-[(6~{R},7~{R},11~{R})-14-methoxy-2,10-diazatetracyclo[10.4.0.0^{2,6}.0^{7,11}]hexadeca-1(12),13,15-trien-10-yl]ethanone

SMILES c1cc(ccc1CC(=O)N2CCC3C2c4cc(ccc4N5C3CCC5)OC)Cl

Canonical_SMILES COc1ccc2c(c1)[C@@H]1N(CC[C@@H]1[C@@H]1N2CCC1)C(=O)Cc1ccc(cc1)Cl

InChI 1/C23H25ClN2O2/c1-28-17-8-9-21-19(14-17)23-18(20-3-2-11-25(20)21)10-12-26(23)22(27)13-15-4-6-16(24)7-5-15/h4-9,14,18,20,23H,2-3,10-13H2,1H3

InChI_3D 1S/C23H25ClN2O2/c1-28-17-8-9-21-19(14-17)23-18(20-3-2-11-25(20)21)10-12-26(23)22(27)13-15-4-6-16(24)7-5-15/h4-9,14,18,20,23H,2-3,10-13H2,1H3/t18-,20-,23-/m1/s1

AuxInfo 1/0/N:22,14,15,1,2,5,6,4,3,16,17,18,23,7,9,12,11,20,8,21,10,13,19,28,24,25,26,27/E:(4,5)(6,7)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;;;s14;;s14;s16;s8;s16s19;s15s20;;s9s13;s10s17s21;s13s18s19;d13;s11s22;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.0587,-5.9319,0;-1.0368,-5.724,0;-.8675,1.5027,0;.8675,1.5027,0;-.6767,-4.0298,0;.3014,-4.2377,0;;.6104,-5.1887,0;-1.3459,-4.7729,0;0,2.0104,0;0,-2,0;3.0667,-6.0547,0;3.1713,-5.0602,0;2.4487,-2.8364,0;2.0886,-6.2627,0;1.7796,-2.0933,0;.9706,-3.4945,0;1.9487,-3.7024,0;2.2577,-4.6535,0;-2.633,-3.6139,0;0,-1,0;1.5886,-5.3966,0;.866,-2.5,0;-.866,-2.5,0;-2.324,-4.565,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;.0958,-6.4074,0;-1.3714,-6.0955,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.8312,-3.5542,0;3.5667,-6.0547,0;3.119,-6.552,0;3.3258,-4.5847,0;3.6603,-5.1642,0;2.7833,-2.4648,0;2.8532,-3.1303,0;2.2431,-6.7382,0;1.6318,-6.466,0;1.5296,-1.6603,0;2.1841,-1.7994,0;.495,-3.34,0;1.6141,-4.074,0;2.6293,-4.3189,0;-2.1575,-3.4594,0;-3.1085,-3.7684,0;-2.7875,-3.1384,0;.5,-1,0;-.5,-1,0;

Duplicates CHEMBL5192140

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192140.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192140.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192140.sdf

Formula	C₂₃H₂₅ClN₂O₂
MW	396.92
InChIKey	WDSSGUDIBZGCTR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	4.4662
PSA	32.78
MR	118.857
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.48394
PM7_Total_Energy_ev	-4391.89008
PM7_Electronic_Energy_ev	-38786.13739
PM7_Dipole_Debye	7.80897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.452
PM7_LUMO_Energy_ev	-0.001
PM7_COSMO_Area_square_ang	392.69
PM7_COSMO_Volue_cubic_ang	472.38
PM7_Electron_Affinity_ev	0.001
PM7_Ionization_Energy_ev	7.452
PM7_Energy_Gap_ev	7.451
PM7_Global_Hardness_ev	3.7255
PM7_Global_Softness_ev	0.2684203462622467
PM7_Chemical_Potential_ev	-3.7265
PM7_Electronigativity_ev	3.7265
PM7_Back_Donation_Energy_ev	-0.931375
PM7_Electrophilicity_ev	1.8637501342101732
OPENEYE_Name	2-(4-chlorophenyl)-1-[(6~{R},7~{R},11~{R})-14-methoxy-2,10-diazatetracyclo[10.4.0.0^{2,6}.0^{7,11}]hexadeca-1(12),13,15-trien-10-yl]ethanone
SMILES	c1cc(ccc1CC(=O)N2CCC3C2c4cc(ccc4N5C3CCC5)OC)Cl
Canonical_SMILES	COc1ccc2c(c1)[C@@H]1N(CC[C@@H]1[C@@H]1N2CCC1)C(=O)Cc1ccc(cc1)Cl
InChI	1/C23H25ClN2O2/c1-28-17-8-9-21-19(14-17)23-18(20-3-2-11-25(20)21)10-12-26(23)22(27)13-15-4-6-16(24)7-5-15/h4-9,14,18,20,23H,2-3,10-13H2,1H3
InChI_3D	1S/C23H25ClN2O2/c1-28-17-8-9-21-19(14-17)23-18(20-3-2-11-25(20)21)10-12-26(23)22(27)13-15-4-6-16(24)7-5-15/h4-9,14,18,20,23H,2-3,10-13H2,1H3/t18-,20-,23-/m1/s1
AuxInfo	1/0/N:22,14,15,1,2,5,6,4,3,16,17,18,23,7,9,12,11,20,8,21,10,13,19,28,24,25,26,27/E:(4,5)(6,7)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;;;s14;;s14;s16;s8;s16s19;s15s20;;s9s13;s10s17s21;s13s18s19;d13;s11s22;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.0587,-5.9319,0;-1.0368,-5.724,0;-.8675,1.5027,0;.8675,1.5027,0;-.6767,-4.0298,0;.3014,-4.2377,0;;.6104,-5.1887,0;-1.3459,-4.7729,0;0,2.0104,0;0,-2,0;3.0667,-6.0547,0;3.1713,-5.0602,0;2.4487,-2.8364,0;2.0886,-6.2627,0;1.7796,-2.0933,0;.9706,-3.4945,0;1.9487,-3.7024,0;2.2577,-4.6535,0;-2.633,-3.6139,0;0,-1,0;1.5886,-5.3966,0;.866,-2.5,0;-.866,-2.5,0;-2.324,-4.565,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;.0958,-6.4074,0;-1.3714,-6.0955,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.8312,-3.5542,0;3.5667,-6.0547,0;3.119,-6.552,0;3.3258,-4.5847,0;3.6603,-5.1642,0;2.7833,-2.4648,0;2.8532,-3.1303,0;2.2431,-6.7382,0;1.6318,-6.466,0;1.5296,-1.6603,0;2.1841,-1.7994,0;.495,-3.34,0;1.6141,-4.074,0;2.6293,-4.3189,0;-2.1575,-3.4594,0;-3.1085,-3.7684,0;-2.7875,-3.1384,0;.5,-1,0;-.5,-1,0;
Duplicates	CHEMBL5192140
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192140.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192140.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192140.sdf