CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197902_p0 (2540808)

Formula C₃₄H₄₄N₆O₅

MW 616.76

InChIKey OMRNALVBPNPCDM-HQWBRPTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 94

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.01

logP 3.5853

PSA 112.26

MR 184.467

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.95347

PM7_Total_Energy_ev -7363.49786

PM7_Electronic_Energy_ev -78719.1819

PM7_Dipole_Debye 3.50811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.231

PM7_LUMO_Energy_ev -0.253

PM7_COSMO_Area_square_ang 625.72

PM7_COSMO_Volue_cubic_ang 750.51

PM7_Electron_Affinity_ev 0.253

PM7_Ionization_Energy_ev 8.231

PM7_Energy_Gap_ev 7.978

PM7_Global_Hardness_ev 3.989

PM7_Global_Softness_ev 0.25068939583855604

PM7_Chemical_Potential_ev -4.242

PM7_Electronigativity_ev 4.242

PM7_Back_Donation_Energy_ev -0.99725

PM7_Electrophilicity_ev 2.255523188769115

OPENEYE_Name (2~{R})-~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridyl]-2,4-dimethyl-2-(morpholinomethyl)-1,3-benzodioxole-5-carboxamide

SMILES c1cc(ncc1c2cc(c(c3c2OC(O3)(C)CN4CCOCC4)C)C(=O)NCc5c(cc([nH]c5=O)C)C)N6CCN(CC6)CC

Canonical_SMILES CCN1CCN(CC1)c1ccc(cn1)c1cc(C(=O)NCc2c(C)cc([nH]c2=O)C)c(c2c1O[C@](O2)(C)CN1CCOCC1)C

InChI 1/C34H44N6O5/c1-6-38-9-11-40(12-10-38)29-8-7-25(19-35-29)27-18-26(32(41)36-20-28-22(2)17-23(3)37-33(28)42)24(4)30-31(27)45-34(5,44-30)21-39-13-15-43-16-14-39/h7-8,17-19H,6,9-16,20-21H2,1-5H3,(H,36,41)(H,37,42)/f/h36-37H

InChI_3D 1S/C34H44N6O5/c1-6-38-9-11-40(12-10-38)29-8-7-25(19-35-29)27-18-26(32(41)36-20-28-22(2)17-23(3)37-33(28)42)24(4)30-31(27)45-34(5,44-30)21-39-13-15-43-16-14-39/h7-8,17-19H,6,9-16,20-21H2,1-5H3,(H,36,41)(H,37,42)/t34-/m1/s1

AuxInfo 1/1/N:31,28,29,27,30,34,1,2,20,21,18,19,22,23,24,25,12,3,4,32,33,13,15,8,5,7,6,14,11,10,9,17,16,26,35,40,36,39,38,37,42,41,45,44,43/E:(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d4;d3s5;s3;d7;s6;s8d9;s2;;s12;d13;d12;s14;s7;;;s18;s19;;;s22;s23;;s8;s13;s15;s26;;s14;s26;s31;s4d11;s15s16;s11s18s19;s22s23s33;s20s21s34;s17s32;d16;d17;s9s26;s10s26;s24s25;s1;s2;s3;s4;s12;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s36;s40;/rC:;-.8675,.4975,0;1.7372,-1.0094,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;2.6075,-1.5136,0;3.4734,-1.0121,0;2.6074,.4927,0;3.4788,-.0121,0;-.8675,1.5027,0;.8716,-6.5148,0;.876,-5.5148,0;1.7413,-5.0135,0;1.7413,-7.0187,0;2.6111,-5.5174,0;2.6075,-2.5136,0;-1.7352,3.0001,0;-2.5981,1.4952,0;-2.6071,3.5001,0;-3.4701,1.9952,0;5.9294,3.1752,0;6.4632,1.5243,0;6.8859,3.4844,0;7.4197,1.8336,0;3.82,1.5813,0;4.3385,-1.5138,0;.0107,-5.0135,0;1.7369,-8.0187,0;3.4585,3.2936,0;-5.2138,3.995,0;1.7414,-4.0135,0;4.7715,1.889,0;-4.3463,3.4975,0;0,2.0104,0;2.6155,-6.5226,0;-1.735,2.0001,0;5.723,2.1967,0;-3.4788,3.0001,0;1.7414,-3.0135,0;3.4764,-5.0162,0;3.4735,-3.0136,0;2.8184,1.4774,0;4.2283,.6607,0;7.6359,2.8152,0;0,-.5,0;-1.3001,.2469,0;1.3045,-1.2601,0;1.3012,1.7514,0;.4378,-6.7635,0;-1.2427,2.9139,0;-1.5651,3.4703,0;-2.9181,1.1109,0;-2.2749,1.1137,0;-2.2861,3.8835,0;-2.9282,3.8834,0;-3.963,2.0787,0;-3.6388,1.5245,0;5.4297,3.1924,0;5.8601,3.6703,0;6.6969,1.0823,0;6.0682,1.2178,0;6.6509,3.9258,0;7.2791,3.7933,0;7.9193,1.8135,0;7.4876,1.3382,0;4.5893,-1.0813,0;4.0876,-1.9463,0;4.771,-1.7647,0;.2613,-4.5808,0;-.24,-5.4461,0;-.4219,-4.7628,0;1.2369,-8.0165,0;2.2369,-8.0209,0;1.7347,-8.5187,0;2.9693,3.1903,0;3.9477,3.3969,0;3.3552,3.7828,0;-4.9651,4.4287,0;-5.4626,3.5612,0;-5.6476,4.2437,0;2.2414,-4.0136,0;1.2414,-4.0135,0;4.6176,2.3648,0;4.9253,1.4133,0;-4.5951,3.0638,0;-4.0976,3.9313,0;3.0482,-6.7732,0;1.3084,-2.7635,0;

Duplicates CHEMBL5197902_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197902_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197902_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197902_p0.sdf

Formula	C₃₄H₄₄N₆O₅
MW	616.76
InChIKey	OMRNALVBPNPCDM-HQWBRPTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	94
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.01
logP	3.5853
PSA	112.26
MR	184.467
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.95347
PM7_Total_Energy_ev	-7363.49786
PM7_Electronic_Energy_ev	-78719.1819
PM7_Dipole_Debye	3.50811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.231
PM7_LUMO_Energy_ev	-0.253
PM7_COSMO_Area_square_ang	625.72
PM7_COSMO_Volue_cubic_ang	750.51
PM7_Electron_Affinity_ev	0.253
PM7_Ionization_Energy_ev	8.231
PM7_Energy_Gap_ev	7.978
PM7_Global_Hardness_ev	3.989
PM7_Global_Softness_ev	0.25068939583855604
PM7_Chemical_Potential_ev	-4.242
PM7_Electronigativity_ev	4.242
PM7_Back_Donation_Energy_ev	-0.99725
PM7_Electrophilicity_ev	2.255523188769115
OPENEYE_Name	(2~{R})-~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridyl]-2,4-dimethyl-2-(morpholinomethyl)-1,3-benzodioxole-5-carboxamide
SMILES	c1cc(ncc1c2cc(c(c3c2OC(O3)(C)CN4CCOCC4)C)C(=O)NCc5c(cc([nH]c5=O)C)C)N6CCN(CC6)CC
Canonical_SMILES	CCN1CCN(CC1)c1ccc(cn1)c1cc(C(=O)NCc2c(C)cc([nH]c2=O)C)c(c2c1O[C@](O2)(C)CN1CCOCC1)C
InChI	1/C34H44N6O5/c1-6-38-9-11-40(12-10-38)29-8-7-25(19-35-29)27-18-26(32(41)36-20-28-22(2)17-23(3)37-33(28)42)24(4)30-31(27)45-34(5,44-30)21-39-13-15-43-16-14-39/h7-8,17-19H,6,9-16,20-21H2,1-5H3,(H,36,41)(H,37,42)/f/h36-37H
InChI_3D	1S/C34H44N6O5/c1-6-38-9-11-40(12-10-38)29-8-7-25(19-35-29)27-18-26(32(41)36-20-28-22(2)17-23(3)37-33(28)42)24(4)30-31(27)45-34(5,44-30)21-39-13-15-43-16-14-39/h7-8,17-19H,6,9-16,20-21H2,1-5H3,(H,36,41)(H,37,42)/t34-/m1/s1
AuxInfo	1/1/N:31,28,29,27,30,34,1,2,20,21,18,19,22,23,24,25,12,3,4,32,33,13,15,8,5,7,6,14,11,10,9,17,16,26,35,40,36,39,38,37,42,41,45,44,43/E:(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d4;d3s5;s3;d7;s6;s8d9;s2;;s12;d13;d12;s14;s7;;;s18;s19;;;s22;s23;;s8;s13;s15;s26;;s14;s26;s31;s4d11;s15s16;s11s18s19;s22s23s33;s20s21s34;s17s32;d16;d17;s9s26;s10s26;s24s25;s1;s2;s3;s4;s12;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s36;s40;/rC:;-.8675,.4975,0;1.7372,-1.0094,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;2.6075,-1.5136,0;3.4734,-1.0121,0;2.6074,.4927,0;3.4788,-.0121,0;-.8675,1.5027,0;.8716,-6.5148,0;.876,-5.5148,0;1.7413,-5.0135,0;1.7413,-7.0187,0;2.6111,-5.5174,0;2.6075,-2.5136,0;-1.7352,3.0001,0;-2.5981,1.4952,0;-2.6071,3.5001,0;-3.4701,1.9952,0;5.9294,3.1752,0;6.4632,1.5243,0;6.8859,3.4844,0;7.4197,1.8336,0;3.82,1.5813,0;4.3385,-1.5138,0;.0107,-5.0135,0;1.7369,-8.0187,0;3.4585,3.2936,0;-5.2138,3.995,0;1.7414,-4.0135,0;4.7715,1.889,0;-4.3463,3.4975,0;0,2.0104,0;2.6155,-6.5226,0;-1.735,2.0001,0;5.723,2.1967,0;-3.4788,3.0001,0;1.7414,-3.0135,0;3.4764,-5.0162,0;3.4735,-3.0136,0;2.8184,1.4774,0;4.2283,.6607,0;7.6359,2.8152,0;0,-.5,0;-1.3001,.2469,0;1.3045,-1.2601,0;1.3012,1.7514,0;.4378,-6.7635,0;-1.2427,2.9139,0;-1.5651,3.4703,0;-2.9181,1.1109,0;-2.2749,1.1137,0;-2.2861,3.8835,0;-2.9282,3.8834,0;-3.963,2.0787,0;-3.6388,1.5245,0;5.4297,3.1924,0;5.8601,3.6703,0;6.6969,1.0823,0;6.0682,1.2178,0;6.6509,3.9258,0;7.2791,3.7933,0;7.9193,1.8135,0;7.4876,1.3382,0;4.5893,-1.0813,0;4.0876,-1.9463,0;4.771,-1.7647,0;.2613,-4.5808,0;-.24,-5.4461,0;-.4219,-4.7628,0;1.2369,-8.0165,0;2.2369,-8.0209,0;1.7347,-8.5187,0;2.9693,3.1903,0;3.9477,3.3969,0;3.3552,3.7828,0;-4.9651,4.4287,0;-5.4626,3.5612,0;-5.6476,4.2437,0;2.2414,-4.0136,0;1.2414,-4.0135,0;4.6176,2.3648,0;4.9253,1.4133,0;-4.5951,3.0638,0;-4.0976,3.9313,0;3.0482,-6.7732,0;1.3084,-2.7635,0;
Duplicates	CHEMBL5197902_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197902_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197902_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197902_p0.sdf