CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193212 (2535689)

Formula C₂₂H₂₄N₂O₃

MW 364.44

InChIKey GXUJXMQVMBPBPH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.5895

PSA 53.01

MR 111.285

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.93574

PM7_Total_Energy_ev -4283.81303

PM7_Electronic_Energy_ev -36539.92035

PM7_Dipole_Debye 6.75756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.395

PM7_LUMO_Energy_ev -0.117

PM7_COSMO_Area_square_ang 369.07

PM7_COSMO_Volue_cubic_ang 434.15

PM7_Electron_Affinity_ev 0.117

PM7_Ionization_Energy_ev 7.395

PM7_Energy_Gap_ev 7.278

PM7_Global_Hardness_ev 3.639

PM7_Global_Softness_ev 0.2748007694421544

PM7_Chemical_Potential_ev -3.756

PM7_Electronigativity_ev 3.756

PM7_Back_Donation_Energy_ev -0.90975

PM7_Electrophilicity_ev 1.9383808738664468

OPENEYE_Name (4-hydroxyphenyl)-[(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]methanone

SMILES c1cc(ccc1C(=O)N2CCC3C2c4cc(ccc4N5C3CCC5)OC)O

Canonical_SMILES COc1ccc2c(c1)[C@H]1[C@@H]([C@@H]3N2CCC3)CCN1C(=O)c1ccc(cc1)O

InChI 1/C22H24N2O3/c1-27-16-8-9-20-18(13-16)21-17(19-3-2-11-23(19)20)10-12-24(21)22(26)14-4-6-15(25)7-5-14/h4-9,13,17,19,21,25H,2-3,10-12H2,1H3

InChI_3D 1S/C22H24N2O3/c1-27-16-8-9-20-18(13-16)21-17(19-3-2-11-23(19)20)10-12-24(21)22(26)14-4-6-15(25)7-5-14/h4-9,13,17,19,21,25H,2-3,10-12H2,1H3/t17-,19-,21-/m1/s1

AuxInfo 1/0/N:22,14,15,1,2,4,5,6,3,16,17,18,7,8,11,12,20,9,21,10,19,13,23,24,26,25,27/E:(4,5)(6,7)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7;s3d9;s4d5;s6d7;s8;;s14;;s14;s16;s9;s16s19;s15s20;;s10s17s21;s13s18s19;d13;s11;s12s22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s26;/rC:-.8675,.4975,0;.8675,.4975,0;.0587,-4.9319,0;-.8675,1.5027,0;.8675,1.5027,0;1.0368,-4.724,0;.6767,-3.0298,0;;-.3014,-3.2377,0;-.6104,-4.1887,0;0,2.0104,0;1.3459,-3.7729,0;0,-1,0;-3.0667,-5.0547,0;-3.1713,-4.0602,0;-2.4487,-1.8364,0;-2.0886,-5.2627,0;-1.7796,-1.0933,0;-.9706,-2.4945,0;-1.9487,-2.7024,0;-2.2577,-3.6535,0;2.9931,-4.3081,0;-1.5886,-4.3966,0;-.866,-1.5,0;.866,-1.5,0;0,3.0104,0;2.324,-3.565,0;-1.3001,.2469,0;1.3001,.2469,0;-.0958,-5.4074,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3714,-5.0955,0;.8312,-2.5542,0;-3.5667,-5.0547,0;-3.119,-5.552,0;-3.3258,-3.5847,0;-3.6603,-4.1642,0;-2.7833,-1.4648,0;-2.8532,-2.1303,0;-2.2431,-5.7382,0;-1.6318,-5.466,0;-1.5296,-.6603,0;-2.1841,-.7994,0;-.495,-2.34,0;-1.6141,-3.074,0;-2.6293,-3.3189,0;2.6216,-4.6427,0;3.3647,-3.9736,0;3.3277,-4.6797,0;-.433,3.2604,0;

Duplicates CHEMBL5193212

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193212.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193212.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193212.sdf

Formula	C₂₂H₂₄N₂O₃
MW	364.44
InChIKey	GXUJXMQVMBPBPH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.5895
PSA	53.01
MR	111.285
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.93574
PM7_Total_Energy_ev	-4283.81303
PM7_Electronic_Energy_ev	-36539.92035
PM7_Dipole_Debye	6.75756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.395
PM7_LUMO_Energy_ev	-0.117
PM7_COSMO_Area_square_ang	369.07
PM7_COSMO_Volue_cubic_ang	434.15
PM7_Electron_Affinity_ev	0.117
PM7_Ionization_Energy_ev	7.395
PM7_Energy_Gap_ev	7.278
PM7_Global_Hardness_ev	3.639
PM7_Global_Softness_ev	0.2748007694421544
PM7_Chemical_Potential_ev	-3.756
PM7_Electronigativity_ev	3.756
PM7_Back_Donation_Energy_ev	-0.90975
PM7_Electrophilicity_ev	1.9383808738664468
OPENEYE_Name	(4-hydroxyphenyl)-[(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]methanone
SMILES	c1cc(ccc1C(=O)N2CCC3C2c4cc(ccc4N5C3CCC5)OC)O
Canonical_SMILES	COc1ccc2c(c1)[C@H]1[C@@H]([C@@H]3N2CCC3)CCN1C(=O)c1ccc(cc1)O
InChI	1/C22H24N2O3/c1-27-16-8-9-20-18(13-16)21-17(19-3-2-11-23(19)20)10-12-24(21)22(26)14-4-6-15(25)7-5-14/h4-9,13,17,19,21,25H,2-3,10-12H2,1H3
InChI_3D	1S/C22H24N2O3/c1-27-16-8-9-20-18(13-16)21-17(19-3-2-11-23(19)20)10-12-24(21)22(26)14-4-6-15(25)7-5-14/h4-9,13,17,19,21,25H,2-3,10-12H2,1H3/t17-,19-,21-/m1/s1
AuxInfo	1/0/N:22,14,15,1,2,4,5,6,3,16,17,18,7,8,11,12,20,9,21,10,19,13,23,24,26,25,27/E:(4,5)(6,7)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7;s3d9;s4d5;s6d7;s8;;s14;;s14;s16;s9;s16s19;s15s20;;s10s17s21;s13s18s19;d13;s11;s12s22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s26;/rC:-.8675,.4975,0;.8675,.4975,0;.0587,-4.9319,0;-.8675,1.5027,0;.8675,1.5027,0;1.0368,-4.724,0;.6767,-3.0298,0;;-.3014,-3.2377,0;-.6104,-4.1887,0;0,2.0104,0;1.3459,-3.7729,0;0,-1,0;-3.0667,-5.0547,0;-3.1713,-4.0602,0;-2.4487,-1.8364,0;-2.0886,-5.2627,0;-1.7796,-1.0933,0;-.9706,-2.4945,0;-1.9487,-2.7024,0;-2.2577,-3.6535,0;2.9931,-4.3081,0;-1.5886,-4.3966,0;-.866,-1.5,0;.866,-1.5,0;0,3.0104,0;2.324,-3.565,0;-1.3001,.2469,0;1.3001,.2469,0;-.0958,-5.4074,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3714,-5.0955,0;.8312,-2.5542,0;-3.5667,-5.0547,0;-3.119,-5.552,0;-3.3258,-3.5847,0;-3.6603,-4.1642,0;-2.7833,-1.4648,0;-2.8532,-2.1303,0;-2.2431,-5.7382,0;-1.6318,-5.466,0;-1.5296,-.6603,0;-2.1841,-.7994,0;-.495,-2.34,0;-1.6141,-3.074,0;-2.6293,-3.3189,0;2.6216,-4.6427,0;3.3647,-3.9736,0;3.3277,-4.6797,0;-.433,3.2604,0;
Duplicates	CHEMBL5193212
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193212.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193212.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193212.sdf