CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185441_p0 (2527227)

Formula C₂₄H₃₁N₃O₃

MW 409.53

InChIKey RCFLTVBXTXMLIM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 6

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.64

logP 3.258

PSA 37.41

MR 121.448

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.83554

PM7_Total_Energy_ev -4809.61902

PM7_Electronic_Energy_ev -45801.01612

PM7_Dipole_Debye 5.59649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.793

PM7_LUMO_Energy_ev 0.455

PM7_COSMO_Area_square_ang 410.37

PM7_COSMO_Volue_cubic_ang 508.95

PM7_Electron_Affinity_ev -0.455

PM7_Ionization_Energy_ev 7.793

PM7_Energy_Gap_ev 8.248

PM7_Global_Hardness_ev 4.124

PM7_Global_Softness_ev 0.24248302618816683

PM7_Chemical_Potential_ev -3.669

PM7_Electronigativity_ev 3.669

PM7_Back_Donation_Energy_ev -1.031

PM7_Electrophilicity_ev 1.6321000242483026

OPENEYE_Name 3-[(1~{S},3~{S},4~{S},7~{S},9~{S},10~{S})-9-[3-(dimethylamino)phenyl]-3,9-dimethyl-2,5,8-trioxa-10-azatricyclo[5.2.1.0^{4,10}]decan-3-yl]-~{N},~{N}-dimethyl-aniline

SMILES c1cc(cc(c1)N(C)C)C2(C3N4C(CO3)OC(C4O2)(c5cccc(c5)N(C)C)C)C

Canonical_SMILES CN(c1cccc(c1)[C@]1(C)O[C@@H]2N3[C@H]1O[C@@]([C@@H]3OC2)(C)c1cccc(c1)N(C)C)C

InChI 1/C24H31N3O3/c1-23(16-9-7-11-18(13-16)25(3)4)21-27-20(15-28-21)29-24(2,22(27)30-23)17-10-8-12-19(14-17)26(5)6/h7-14,20-22H,15H2,1-6H3

InChI_3D 1S/C24H31N3O3/c1-23(16-9-7-11-18(13-16)25(3)4)21-27-20(15-28-21)29-24(2,22(27)30-23)17-10-8-12-19(14-17)26(5)6/h7-14,20-22H,15H2,1-6H3/t20-,21-,22-,23-,24-/m0/s1

AuxInfo 1/0/N:19,20,21,22,23,24,1,2,3,4,5,6,7,8,13,9,10,11,12,14,15,16,17,18,26,27,25,28,29,30/E:(3,4)(5,6)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;;s13;;;s9s15;s10s16;s17;s18;;;;;s14s15s16;s11s21s22;s12s23s24;s13s15;s14s18;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:-4.2886,-.4073,0;1.2684,5.8502,0;-3.5296,.2438,0;1.4425,4.8654,0;-5.2359,-.0711,0;.3227,6.1909,0;-4.6556,1.564,0;-.2653,4.5585,0;-3.7083,1.2278,0;.6805,4.2179,0;-5.4242,.9163,0;-.4489,5.5468,0;;.6927,1.1839,0;-1.6828,1.1702,0;-.5062,3.2339,0;-2.3751,2.3614,0;.8588,3.2339,0;-3.7271,3.4725,0;1.7952,3.5849,0;-7.1275,.6019,0;-6.5481,2.2342,0;-1.5667,6.8699,0;-2.1537,5.2403,0;-.4986,1.8628,0;-6.3666,1.2508,0;-1.3898,5.8856,0;-1.004,-.0139,0;1.3711,2.3752,0;-1.8835,3.2409,0;-4.1972,-.8989,0;1.6509,6.1723,0;-3.0584,.0766,0;1.9129,4.696,0;-5.6154,-.3966,0;.2357,6.6832,0;-4.7449,2.056,0;-.6463,4.2347,0;.47,-.1707,0;-.0832,-.493,0;1.1257,.9339,0;-1.5554,1.6537,0;-.1517,2.8813,0;-4.0446,3.0862,0;-3.4097,3.8588,0;-4.1134,3.79,0;1.6197,4.0531,0;2.2634,3.7604,0;1.9707,3.1167,0;-6.803,.2215,0;-7.4519,.9823,0;-7.5079,.2774,0;-7.0398,2.1434,0;-6.0564,2.3249,0;-6.6389,2.7259,0;-1.0746,6.9583,0;-2.0588,6.7814,0;-1.6551,7.362,0;-2.4763,5.6223,0;-1.831,4.8584,0;-2.5356,4.9176,0;

Duplicates CHEMBL5185441_p0;CHEMBL5199903_p0;CHEMBL5203647_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185441_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185441_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185441_p0.sdf

Formula	C₂₄H₃₁N₃O₃
MW	409.53
InChIKey	RCFLTVBXTXMLIM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	6
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.64
logP	3.258
PSA	37.41
MR	121.448
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.83554
PM7_Total_Energy_ev	-4809.61902
PM7_Electronic_Energy_ev	-45801.01612
PM7_Dipole_Debye	5.59649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.793
PM7_LUMO_Energy_ev	0.455
PM7_COSMO_Area_square_ang	410.37
PM7_COSMO_Volue_cubic_ang	508.95
PM7_Electron_Affinity_ev	-0.455
PM7_Ionization_Energy_ev	7.793
PM7_Energy_Gap_ev	8.248
PM7_Global_Hardness_ev	4.124
PM7_Global_Softness_ev	0.24248302618816683
PM7_Chemical_Potential_ev	-3.669
PM7_Electronigativity_ev	3.669
PM7_Back_Donation_Energy_ev	-1.031
PM7_Electrophilicity_ev	1.6321000242483026
OPENEYE_Name	3-[(1~{S},3~{S},4~{S},7~{S},9~{S},10~{S})-9-[3-(dimethylamino)phenyl]-3,9-dimethyl-2,5,8-trioxa-10-azatricyclo[5.2.1.0^{4,10}]decan-3-yl]-~{N},~{N}-dimethyl-aniline
SMILES	c1cc(cc(c1)N(C)C)C2(C3N4C(CO3)OC(C4O2)(c5cccc(c5)N(C)C)C)C
Canonical_SMILES	CN(c1cccc(c1)[C@]1(C)O[C@@H]2N3[C@H]1O[C@@]([C@@H]3OC2)(C)c1cccc(c1)N(C)C)C
InChI	1/C24H31N3O3/c1-23(16-9-7-11-18(13-16)25(3)4)21-27-20(15-28-21)29-24(2,22(27)30-23)17-10-8-12-19(14-17)26(5)6/h7-14,20-22H,15H2,1-6H3
InChI_3D	1S/C24H31N3O3/c1-23(16-9-7-11-18(13-16)25(3)4)21-27-20(15-28-21)29-24(2,22(27)30-23)17-10-8-12-19(14-17)26(5)6/h7-14,20-22H,15H2,1-6H3/t20-,21-,22-,23-,24-/m0/s1
AuxInfo	1/0/N:19,20,21,22,23,24,1,2,3,4,5,6,7,8,13,9,10,11,12,14,15,16,17,18,26,27,25,28,29,30/E:(3,4)(5,6)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;;s13;;;s9s15;s10s16;s17;s18;;;;;s14s15s16;s11s21s22;s12s23s24;s13s15;s14s18;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:-4.2886,-.4073,0;1.2684,5.8502,0;-3.5296,.2438,0;1.4425,4.8654,0;-5.2359,-.0711,0;.3227,6.1909,0;-4.6556,1.564,0;-.2653,4.5585,0;-3.7083,1.2278,0;.6805,4.2179,0;-5.4242,.9163,0;-.4489,5.5468,0;;.6927,1.1839,0;-1.6828,1.1702,0;-.5062,3.2339,0;-2.3751,2.3614,0;.8588,3.2339,0;-3.7271,3.4725,0;1.7952,3.5849,0;-7.1275,.6019,0;-6.5481,2.2342,0;-1.5667,6.8699,0;-2.1537,5.2403,0;-.4986,1.8628,0;-6.3666,1.2508,0;-1.3898,5.8856,0;-1.004,-.0139,0;1.3711,2.3752,0;-1.8835,3.2409,0;-4.1972,-.8989,0;1.6509,6.1723,0;-3.0584,.0766,0;1.9129,4.696,0;-5.6154,-.3966,0;.2357,6.6832,0;-4.7449,2.056,0;-.6463,4.2347,0;.47,-.1707,0;-.0832,-.493,0;1.1257,.9339,0;-1.5554,1.6537,0;-.1517,2.8813,0;-4.0446,3.0862,0;-3.4097,3.8588,0;-4.1134,3.79,0;1.6197,4.0531,0;2.2634,3.7604,0;1.9707,3.1167,0;-6.803,.2215,0;-7.4519,.9823,0;-7.5079,.2774,0;-7.0398,2.1434,0;-6.0564,2.3249,0;-6.6389,2.7259,0;-1.0746,6.9583,0;-2.0588,6.7814,0;-1.6551,7.362,0;-2.4763,5.6223,0;-1.831,4.8584,0;-2.5356,4.9176,0;
Duplicates	CHEMBL5185441_p0;CHEMBL5199903_p0;CHEMBL5203647_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185441_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185441_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185441_p0.sdf