CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187761 (2529700)

Formula C₂₄H₂₉N₃O₃

MW 407.51

InChIKey BTIRPPCADZOWAO-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 4.025

PSA 75.44

MR 120.749

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.26906

PM7_Total_Energy_ev -4784.05909

PM7_Electronic_Energy_ev -42251.31313

PM7_Dipole_Debye 7.67996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.149

PM7_LUMO_Energy_ev -0.322

PM7_COSMO_Area_square_ang 427.51

PM7_COSMO_Volue_cubic_ang 521.65

PM7_Electron_Affinity_ev 0.322

PM7_Ionization_Energy_ev 8.149

PM7_Energy_Gap_ev 7.827

PM7_Global_Hardness_ev 3.9135

PM7_Global_Softness_ev 0.25552574421873003

PM7_Chemical_Potential_ev -4.2355

PM7_Electronigativity_ev 4.2355

PM7_Back_Donation_Energy_ev -0.978375

PM7_Electrophilicity_ev 2.2919969656317876

OPENEYE_Name ~{N}-[2-[7-(diethylamino)-4-methyl-2-oxo-chromen-3-yl]ethyl]-3-(3-pyridyl)propanamide

SMILES c1cc(cnc1)CCC(=O)NCCc2c(c3ccc(cc3oc2=O)N(CC)CC)C

Canonical_SMILES CCN(c1ccc2c(c1)oc(=O)c(c2C)CCNC(=O)CCc1cccnc1)CC

InChI 1/C24H29N3O3/c1-4-27(5-2)19-9-10-20-17(3)21(24(29)30-22(20)15-19)12-14-26-23(28)11-8-18-7-6-13-25-16-18/h6-7,9-10,13,15-16H,4-5,8,11-12,14H2,1-3H3,(H,26,28)/f/h26H

InChI_3D 1S/C24H29N3O3/c1-4-27(5-2)19-9-10-20-17(3)21(24(29)30-22(20)15-19)12-14-26-23(28)11-8-18-7-6-13-25-16-18/h6-7,9-10,13,15-16H,4-5,8,11-12,14H2,1-3H3,(H,26,28)

AuxInfo 1/1/N:17,18,16,22,23,1,3,19,4,2,21,20,6,24,5,7,12,9,10,8,13,11,15,14,25,26,27,29,28,30/E:(1,2)(4,5)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;;s2;s3d7;s4d5;s5d8;s8;d12;s13;;s12;;;s9;s13;s15s19;s17;s18;s20;d6s7;s15s24;s10s22s23;d14;d15;s11s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:-.8675,.4975,0;-3.6339,-5.5705,0;;-4.1403,-6.4335,0;-2.6353,-7.3167,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6339,-5.5707,0;.8675,.4975,0;-3.641,-7.3065,0;-2.1328,-6.444,0;-2.1308,-4.7047,0;-1.1245,-4.7047,0;-.6235,-5.5783,0;1.3793,-2.1103,0;-2.6296,-3.838,0;-6.1471,-8.1547,0;-3.1595,-9.9081,0;2.3818,-.3797,0;-.6232,-3.8394,0;1.8805,-1.245,0;-5.1471,-8.1618,0;-3.6533,-9.0385,0;-.122,-2.9741,0;0,2.0104,0;.3793,-2.1088,0;-4.1472,-8.169,0;.3765,-5.58,0;1.878,-2.977,0;-1.1287,-6.4518,0;-1.3001,.2469,0;-3.8823,-5.1365,0;0,-.5,0;-4.6402,-6.4307,0;-2.3872,-7.7508,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1962,-3.5886,0;-3.0629,-4.0874,0;-2.879,-3.4046,0;-6.1435,-7.6547,0;-6.1507,-8.6547,0;-6.6471,-8.1512,0;-3.5943,-10.155,0;-2.7247,-9.6612,0;-2.9126,-10.3429,0;2.6324,.053,0;2.8144,-.6303,0;-.1906,-4.0901,0;-1.0559,-3.5888,0;2.3132,-1.4956,0;1.4479,-.9944,0;-5.1507,-8.6618,0;-5.1436,-7.6618,0;-3.2185,-8.7916,0;-4.0881,-9.2854,0;.3107,-3.2248,0;-.5546,-2.7235,0;.1299,-1.6755,0;

Duplicates CHEMBL5187761

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187761.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187761.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187761.sdf

Formula	C₂₄H₂₉N₃O₃
MW	407.51
InChIKey	BTIRPPCADZOWAO-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	4.025
PSA	75.44
MR	120.749
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.26906
PM7_Total_Energy_ev	-4784.05909
PM7_Electronic_Energy_ev	-42251.31313
PM7_Dipole_Debye	7.67996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.149
PM7_LUMO_Energy_ev	-0.322
PM7_COSMO_Area_square_ang	427.51
PM7_COSMO_Volue_cubic_ang	521.65
PM7_Electron_Affinity_ev	0.322
PM7_Ionization_Energy_ev	8.149
PM7_Energy_Gap_ev	7.827
PM7_Global_Hardness_ev	3.9135
PM7_Global_Softness_ev	0.25552574421873003
PM7_Chemical_Potential_ev	-4.2355
PM7_Electronigativity_ev	4.2355
PM7_Back_Donation_Energy_ev	-0.978375
PM7_Electrophilicity_ev	2.2919969656317876
OPENEYE_Name	~{N}-[2-[7-(diethylamino)-4-methyl-2-oxo-chromen-3-yl]ethyl]-3-(3-pyridyl)propanamide
SMILES	c1cc(cnc1)CCC(=O)NCCc2c(c3ccc(cc3oc2=O)N(CC)CC)C
Canonical_SMILES	CCN(c1ccc2c(c1)oc(=O)c(c2C)CCNC(=O)CCc1cccnc1)CC
InChI	1/C24H29N3O3/c1-4-27(5-2)19-9-10-20-17(3)21(24(29)30-22(20)15-19)12-14-26-23(28)11-8-18-7-6-13-25-16-18/h6-7,9-10,13,15-16H,4-5,8,11-12,14H2,1-3H3,(H,26,28)/f/h26H
InChI_3D	1S/C24H29N3O3/c1-4-27(5-2)19-9-10-20-17(3)21(24(29)30-22(20)15-19)12-14-26-23(28)11-8-18-7-6-13-25-16-18/h6-7,9-10,13,15-16H,4-5,8,11-12,14H2,1-3H3,(H,26,28)
AuxInfo	1/1/N:17,18,16,22,23,1,3,19,4,2,21,20,6,24,5,7,12,9,10,8,13,11,15,14,25,26,27,29,28,30/E:(1,2)(4,5)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;;s2;s3d7;s4d5;s5d8;s8;d12;s13;;s12;;;s9;s13;s15s19;s17;s18;s20;d6s7;s15s24;s10s22s23;d14;d15;s11s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:-.8675,.4975,0;-3.6339,-5.5705,0;;-4.1403,-6.4335,0;-2.6353,-7.3167,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6339,-5.5707,0;.8675,.4975,0;-3.641,-7.3065,0;-2.1328,-6.444,0;-2.1308,-4.7047,0;-1.1245,-4.7047,0;-.6235,-5.5783,0;1.3793,-2.1103,0;-2.6296,-3.838,0;-6.1471,-8.1547,0;-3.1595,-9.9081,0;2.3818,-.3797,0;-.6232,-3.8394,0;1.8805,-1.245,0;-5.1471,-8.1618,0;-3.6533,-9.0385,0;-.122,-2.9741,0;0,2.0104,0;.3793,-2.1088,0;-4.1472,-8.169,0;.3765,-5.58,0;1.878,-2.977,0;-1.1287,-6.4518,0;-1.3001,.2469,0;-3.8823,-5.1365,0;0,-.5,0;-4.6402,-6.4307,0;-2.3872,-7.7508,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1962,-3.5886,0;-3.0629,-4.0874,0;-2.879,-3.4046,0;-6.1435,-7.6547,0;-6.1507,-8.6547,0;-6.6471,-8.1512,0;-3.5943,-10.155,0;-2.7247,-9.6612,0;-2.9126,-10.3429,0;2.6324,.053,0;2.8144,-.6303,0;-.1906,-4.0901,0;-1.0559,-3.5888,0;2.3132,-1.4956,0;1.4479,-.9944,0;-5.1507,-8.6618,0;-5.1436,-7.6618,0;-3.2185,-8.7916,0;-4.0881,-9.2854,0;.3107,-3.2248,0;-.5546,-2.7235,0;.1299,-1.6755,0;
Duplicates	CHEMBL5187761
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187761.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187761.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187761.sdf