CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186846_p0 (2528715)

Formula C₂₂H₂₅ClN₂O

MW 368.91

InChIKey NYLWQWXLDZSOLJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.8

logP 4.8971

PSA 15.71

MR 113.85

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.30336

PM7_Total_Energy_ev -3973.35534

PM7_Electronic_Energy_ev -34239.32551

PM7_Dipole_Debye 4.23374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.401

PM7_LUMO_Energy_ev -0.064

PM7_COSMO_Area_square_ang 378.52

PM7_COSMO_Volue_cubic_ang 447.03

PM7_Electron_Affinity_ev 0.064

PM7_Ionization_Energy_ev 7.401

PM7_Energy_Gap_ev 7.337

PM7_Global_Hardness_ev 3.6685

PM7_Global_Softness_ev 0.2725909772386534

PM7_Chemical_Potential_ev -3.7325

PM7_Electronigativity_ev 3.7325

PM7_Back_Donation_Energy_ev -0.917125

PM7_Electrophilicity_ev 1.8988082663213848

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

SMILES c1cc(ccc1CN2CCC3C2c4cc(ccc4N5C3CCC5)OC)Cl

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

InChI 1/C22H25ClN2O/c1-26-17-8-9-21-19(13-17)22-18(20-3-2-11-25(20)21)10-12-24(22)14-15-4-6-16(23)7-5-15/h4-9,13,18,20,22H,2-3,10-12,14H2,1H3

InChI_3D 1S/C22H25ClN2O/c1-26-17-8-9-21-19(13-17)22-18(20-3-2-11-25(20)21)10-12-24(22)14-15-4-6-16(23)7-5-15/h4-9,13,18,20,22H,2-3,10-12,14H2,1H3/t18-,20-,22-/m1/s1

AuxInfo 1/0/N:21,13,14,1,2,5,6,4,3,15,16,17,7,22,9,12,11,19,8,20,10,18,26,24,23,25/E:(4,5)(6,7)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;;s13;;s13;s15;s8;s15s18;s14s19;;s9;s10s16s20;s17s18s22;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-3.4344,-2.9151,0;-3.7435,-1.9641,0;-.8675,1.5027,0;.8675,1.5027,0;-2.0962,-1.4288,0;-1.7872,-2.3799,0;;-2.4563,-3.123,0;-3.0743,-1.2209,0;0,2.0104,0;-1.9781,-5.6832,0;-1.0646,-5.2765,0;.5,-3.5388,0;-2.6473,-4.9401,0;.809,-2.5878,0;-.809,-2.5878,0;-.5,-3.5388,0;-1.1691,-4.282,0;-4.3615,-.0619,0;0,-1,0;-2.1473,-4.0741,0;0,-2,0;-3.3833,-.2698,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.769,-3.2867,0;-4.2325,-1.8601,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7616,-1.0572,0;-1.7281,-6.1163,0;-2.3827,-5.9771,0;-.5755,-5.1726,0;-.9101,-5.752,0;.9891,-3.6428,0;.4477,-4.0361,0;-2.9818,-5.3117,0;-3.0518,-4.6462,0;1.059,-2.1548,0;1.2658,-2.7912,0;-.913,-2.0987,0;-.9891,-3.4349,0;-.6936,-4.4365,0;-4.4654,-.551,0;-4.2575,.4271,0;-4.8506,.042,0;.5,-1,0;-.5,-1,0;

Duplicates CHEMBL5186846_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186846_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186846_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186846_p0.sdf

Formula	C₂₂H₂₅ClN₂O
MW	368.91
InChIKey	NYLWQWXLDZSOLJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.8
logP	4.8971
PSA	15.71
MR	113.85
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.30336
PM7_Total_Energy_ev	-3973.35534
PM7_Electronic_Energy_ev	-34239.32551
PM7_Dipole_Debye	4.23374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.401
PM7_LUMO_Energy_ev	-0.064
PM7_COSMO_Area_square_ang	378.52
PM7_COSMO_Volue_cubic_ang	447.03
PM7_Electron_Affinity_ev	0.064
PM7_Ionization_Energy_ev	7.401
PM7_Energy_Gap_ev	7.337
PM7_Global_Hardness_ev	3.6685
PM7_Global_Softness_ev	0.2725909772386534
PM7_Chemical_Potential_ev	-3.7325
PM7_Electronigativity_ev	3.7325
PM7_Back_Donation_Energy_ev	-0.917125
PM7_Electrophilicity_ev	1.8988082663213848
OPENEYE_Name	(6~{R},7~{R},10~{R},11~{R})-10-[(4-chlorophenyl)methyl]-14-methoxy-2,10-diazatetracyclo[10.4.0.0^{2,6}.0^{7,11}]hexadeca-1(12),13,15-triene
SMILES	c1cc(ccc1CN2CCC3C2c4cc(ccc4N5C3CCC5)OC)Cl
Canonical_SMILES	COc1ccc2c(c1)[C@@H]1N(CC[C@@H]1[C@@H]1N2CCC1)Cc1ccc(cc1)Cl
InChI	1/C22H25ClN2O/c1-26-17-8-9-21-19(13-17)22-18(20-3-2-11-25(20)21)10-12-24(22)14-15-4-6-16(23)7-5-15/h4-9,13,18,20,22H,2-3,10-12,14H2,1H3
InChI_3D	1S/C22H25ClN2O/c1-26-17-8-9-21-19(13-17)22-18(20-3-2-11-25(20)21)10-12-24(22)14-15-4-6-16(23)7-5-15/h4-9,13,18,20,22H,2-3,10-12,14H2,1H3/t18-,20-,22-/m1/s1
AuxInfo	1/0/N:21,13,14,1,2,5,6,4,3,15,16,17,7,22,9,12,11,19,8,20,10,18,26,24,23,25/E:(4,5)(6,7)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;;s13;;s13;s15;s8;s15s18;s14s19;;s9;s10s16s20;s17s18s22;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-3.4344,-2.9151,0;-3.7435,-1.9641,0;-.8675,1.5027,0;.8675,1.5027,0;-2.0962,-1.4288,0;-1.7872,-2.3799,0;;-2.4563,-3.123,0;-3.0743,-1.2209,0;0,2.0104,0;-1.9781,-5.6832,0;-1.0646,-5.2765,0;.5,-3.5388,0;-2.6473,-4.9401,0;.809,-2.5878,0;-.809,-2.5878,0;-.5,-3.5388,0;-1.1691,-4.282,0;-4.3615,-.0619,0;0,-1,0;-2.1473,-4.0741,0;0,-2,0;-3.3833,-.2698,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.769,-3.2867,0;-4.2325,-1.8601,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7616,-1.0572,0;-1.7281,-6.1163,0;-2.3827,-5.9771,0;-.5755,-5.1726,0;-.9101,-5.752,0;.9891,-3.6428,0;.4477,-4.0361,0;-2.9818,-5.3117,0;-3.0518,-4.6462,0;1.059,-2.1548,0;1.2658,-2.7912,0;-.913,-2.0987,0;-.9891,-3.4349,0;-.6936,-4.4365,0;-4.4654,-.551,0;-4.2575,.4271,0;-4.8506,.042,0;.5,-1,0;-.5,-1,0;
Duplicates	CHEMBL5186846_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186846_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186846_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186846_p0.sdf