CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199015_s0 (2541962)

Formula C₂₄H₃₁N₃O₄

MW 425.53

InChIKey RFPIMPYEYUJNGI-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 3.0596

PSA 71.11

MR 127.724

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.68627

PM7_Total_Energy_ev -5104.7144

PM7_Electronic_Energy_ev -47220.32245

PM7_Dipole_Debye 2.64675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.639

PM7_LUMO_Energy_ev -1.358

PM7_COSMO_Area_square_ang 426.38

PM7_COSMO_Volue_cubic_ang 530.74

PM7_Electron_Affinity_ev 1.358

PM7_Ionization_Energy_ev 7.639

PM7_Energy_Gap_ev 6.281

PM7_Global_Hardness_ev 3.1405

PM7_Global_Softness_ev 0.31842063365706097

PM7_Chemical_Potential_ev -4.4985

PM7_Electronigativity_ev 4.4985

PM7_Back_Donation_Energy_ev -0.785125

PM7_Electrophilicity_ev 3.22185993472377

OPENEYE_Name (3~{S})-3-[2-[5-methoxy-2-(1-piperidyl)anilino]ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione

SMILES c1cc(cc(c1N2CCCCC2)NCCC3C(=O)N(C4(C=CC(=O)C=C4)OC3)C)OC

Canonical_SMILES COc1ccc(c(c1)NCC[C@H]1CO[C@]2(N(C1=O)C)C=CC(=O)C=C2)N1CCCCC1

InChI 1/C24H31N3O4/c1-26-23(29)18(17-31-24(26)11-8-19(28)9-12-24)10-13-25-21-16-20(30-2)6-7-22(21)27-14-4-3-5-15-27/h6-9,11-12,16,18,25H,3-5,10,13-15,17H2,1-2H3

InChI_3D 1S/C24H31N3O4/c1-26-23(29)18(17-31-24(26)11-8-19(28)9-12-24)10-13-25-21-16-20(30-2)6-7-22(21)27-14-4-3-5-15-27/h6-9,11-12,16,18,25H,3-5,10,13-15,17H2,1-2H3/t18-/m0/s1

AuxInfo 1/0/N:21,22,13,14,15,2,1,7,8,23,9,10,24,16,17,3,18,19,11,6,5,4,12,20,27,26,25,28,29,31,30/E:(4,5)(8,9)(11,12)(14,15)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;d7;d8;s7s8;;;s13;s13;s14;s15;;s12s18;s9s10;;;s19;s23;s4s16s17;s12s20s21;s5s24;d11;d12;s18s20;s6s22;s1;s2;s3;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s27;/rC:7.3461,5.0051,0;6.4035,5.3542,0;5.801,3.7271,0;7.5114,4.0188,0;6.7436,3.3781,0;5.6261,4.717,0;.5079,-.87,0;.5079,.8756,0;1.5181,-.87,0;1.5181,.8756,0;;3.5231,-.8732,0;11.0378,2.713,0;10.8725,3.6993,0;10.27,2.0722,0;9.9299,4.0483,0;9.3274,2.4213,0;3.5307,.8664,0;4.0306,-.006,0;2.0231,.0024,0;1.6433,-2.3828,0;4.5202,6.05,0;5.3758,1.1133,0;6.1445,1.7529,0;9.1525,3.4111,0;2.5231,-.87,0;6.9132,2.3926,0;-1,-.0014,0;4.0192,-1.7415,0;2.5231,.8716,0;4.6883,5.0642,0;7.7314,5.3238,0;6.3208,5.8473,0;5.4171,3.4068,0;.2589,-1.3036,0;.2583,1.3089,0;1.7679,-1.3032,0;1.7679,1.3087,0;11.2858,2.2788,0;11.5087,2.8809,0;11.3725,3.6955,0;10.9625,4.1911,0;10.018,1.6404,0;10.6519,1.7495,0;10.1831,4.4795,0;9.5499,4.3734,0;8.8274,2.4221,0;9.2388,1.9292,0;3.4461,1.3592,0;4.0012,1.0356,0;4.412,-.3293,0;1.2111,-2.1314,0;1.3919,-2.815,0;2.0755,-2.6341,0;5.0131,6.1341,0;4.0273,5.9659,0;4.4361,6.5429,0;5.056,1.4977,0;5.6956,.729,0;5.8247,2.1373,0;6.4643,1.3686,0;7.3823,2.2196,0;

Duplicates CHEMBL5199015_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199015_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199015_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199015_s0.sdf

Formula	C₂₄H₃₁N₃O₄
MW	425.53
InChIKey	RFPIMPYEYUJNGI-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	3.0596
PSA	71.11
MR	127.724
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.68627
PM7_Total_Energy_ev	-5104.7144
PM7_Electronic_Energy_ev	-47220.32245
PM7_Dipole_Debye	2.64675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.639
PM7_LUMO_Energy_ev	-1.358
PM7_COSMO_Area_square_ang	426.38
PM7_COSMO_Volue_cubic_ang	530.74
PM7_Electron_Affinity_ev	1.358
PM7_Ionization_Energy_ev	7.639
PM7_Energy_Gap_ev	6.281
PM7_Global_Hardness_ev	3.1405
PM7_Global_Softness_ev	0.31842063365706097
PM7_Chemical_Potential_ev	-4.4985
PM7_Electronigativity_ev	4.4985
PM7_Back_Donation_Energy_ev	-0.785125
PM7_Electrophilicity_ev	3.22185993472377
OPENEYE_Name	(3~{S})-3-[2-[5-methoxy-2-(1-piperidyl)anilino]ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
SMILES	c1cc(cc(c1N2CCCCC2)NCCC3C(=O)N(C4(C=CC(=O)C=C4)OC3)C)OC
Canonical_SMILES	COc1ccc(c(c1)NCC[C@H]1CO[C@]2(N(C1=O)C)C=CC(=O)C=C2)N1CCCCC1
InChI	1/C24H31N3O4/c1-26-23(29)18(17-31-24(26)11-8-19(28)9-12-24)10-13-25-21-16-20(30-2)6-7-22(21)27-14-4-3-5-15-27/h6-9,11-12,16,18,25H,3-5,10,13-15,17H2,1-2H3
InChI_3D	1S/C24H31N3O4/c1-26-23(29)18(17-31-24(26)11-8-19(28)9-12-24)10-13-25-21-16-20(30-2)6-7-22(21)27-14-4-3-5-15-27/h6-9,11-12,16,18,25H,3-5,10,13-15,17H2,1-2H3/t18-/m0/s1
AuxInfo	1/0/N:21,22,13,14,15,2,1,7,8,23,9,10,24,16,17,3,18,19,11,6,5,4,12,20,27,26,25,28,29,31,30/E:(4,5)(8,9)(11,12)(14,15)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;d7;d8;s7s8;;;s13;s13;s14;s15;;s12s18;s9s10;;;s19;s23;s4s16s17;s12s20s21;s5s24;d11;d12;s18s20;s6s22;s1;s2;s3;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s27;/rC:7.3461,5.0051,0;6.4035,5.3542,0;5.801,3.7271,0;7.5114,4.0188,0;6.7436,3.3781,0;5.6261,4.717,0;.5079,-.87,0;.5079,.8756,0;1.5181,-.87,0;1.5181,.8756,0;;3.5231,-.8732,0;11.0378,2.713,0;10.8725,3.6993,0;10.27,2.0722,0;9.9299,4.0483,0;9.3274,2.4213,0;3.5307,.8664,0;4.0306,-.006,0;2.0231,.0024,0;1.6433,-2.3828,0;4.5202,6.05,0;5.3758,1.1133,0;6.1445,1.7529,0;9.1525,3.4111,0;2.5231,-.87,0;6.9132,2.3926,0;-1,-.0014,0;4.0192,-1.7415,0;2.5231,.8716,0;4.6883,5.0642,0;7.7314,5.3238,0;6.3208,5.8473,0;5.4171,3.4068,0;.2589,-1.3036,0;.2583,1.3089,0;1.7679,-1.3032,0;1.7679,1.3087,0;11.2858,2.2788,0;11.5087,2.8809,0;11.3725,3.6955,0;10.9625,4.1911,0;10.018,1.6404,0;10.6519,1.7495,0;10.1831,4.4795,0;9.5499,4.3734,0;8.8274,2.4221,0;9.2388,1.9292,0;3.4461,1.3592,0;4.0012,1.0356,0;4.412,-.3293,0;1.2111,-2.1314,0;1.3919,-2.815,0;2.0755,-2.6341,0;5.0131,6.1341,0;4.0273,5.9659,0;4.4361,6.5429,0;5.056,1.4977,0;5.6956,.729,0;5.8247,2.1373,0;6.4643,1.3686,0;7.3823,2.2196,0;
Duplicates	CHEMBL5199015_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199015_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199015_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199015_s0.sdf