CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188827 (2530823)

Formula C₃₂H₃₉N₅O₃

MW 541.69

InChIKey LJZMJJJDAJFPJX-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.77

logP 5.7643

PSA 92.25

MR 164.388

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.59285

PM7_Total_Energy_ev -6274.36082

PM7_Electronic_Energy_ev -63607.6068

PM7_Dipole_Debye 8.93683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.071

PM7_LUMO_Energy_ev -0.233

PM7_COSMO_Area_square_ang 569.85

PM7_COSMO_Volue_cubic_ang 670.29

PM7_Electron_Affinity_ev 0.233

PM7_Ionization_Energy_ev 8.071

PM7_Energy_Gap_ev 7.838

PM7_Global_Hardness_ev 3.919

PM7_Global_Softness_ev 0.25516713447307987

PM7_Chemical_Potential_ev -4.152

PM7_Electronigativity_ev 4.152

PM7_Back_Donation_Energy_ev -0.97975

PM7_Electrophilicity_ev 2.1994263842817046

OPENEYE_Name 1-isopropyl-7-methyl-~{N}-[(6-methyl-2-oxo-4-propyl-1~{H}-pyridin-3-yl)methyl]-4-(6-morpholino-3-pyridyl)indole-6-carboxamide

SMILES c1cc(ncc1c2cc(c(c3c2ccn3C(C)C)C)C(=O)NCc4c(cc([nH]c4=O)C)CCC)N5CCOCC5

Canonical_SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(c2ccc(nc2)N2CCOCC2)c2c(c1C)n(cc2)C(C)C

InChI 1/C32H39N5O3/c1-6-7-23-16-21(4)35-32(39)28(23)19-34-31(38)26-17-27(25-10-11-37(20(2)3)30(25)22(26)5)24-8-9-29(33-18-24)36-12-14-40-15-13-36/h8-11,16-18,20H,6-7,12-15,19H2,1-5H3,(H,34,38)(H,35,39)/f/h34-35H

InChI_3D 1S/C32H39N5O3/c1-6-7-23-16-21(4)35-32(39)28(23)19-34-31(38)26-17-27(25-10-11-37(20(2)3)30(25)22(26)5)24-8-9-29(33-18-24)36-12-14-40-15-13-36/h8-11,16-18,20H,6-7,12-15,19H2,1-5H3,(H,34,38)(H,35,39)

AuxInfo 1/1/N:26,27,28,25,24,31,29,1,2,3,6,20,21,22,23,14,4,5,30,32,17,11,15,8,7,10,9,16,13,12,19,18,33,37,35,36,34,39,38,40/E:(2,3)(12,13)(14,15)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s3;s1d5;d4s7s8;s4;d10;d7s11;s2;;s14;d15;d14;s16;s10;;;s20;s21;s11;s17;;;;s15;s16;s26s29;s27s28;s5d13;s6s12s32;s17s18;s13s20s21;s19s30;d18;d19;s22s23;s1;s2;s3;s4;s5;s6;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s35;s37;/rC:1.7325,-1.9995,0;1.7364,-2.9995,0;2.6938,-.3125,0;;-.0026,-2.0012,0;3.2858,.5023,0;1.736,-.0012,0;.8675,-1.4978,0;.868,-.4978,0;0,1.0058,0;.868,1.5138,0;1.736,1.0058,0;.8663,-3.503,0;-5.202,1.9879,0;-4.3323,1.4943,0;-3.467,1.9956,0;-5.2064,2.9931,0;-3.4715,3.0008,0;-.8675,1.5032,0;1.7396,-4.9971,0;.0046,-5.0038,0;1.7435,-6.0023,0;.0085,-6.009,0;.868,2.5138,0;-6.0761,3.4867,0;-4.3191,-1.5057,0;3.5436,3.9323,0;4.1856,2.6722,0;-4.3279,.4943,0;-2.5995,1.4981,0;-4.3235,-.5057,0;3.2346,2.9813,0;-.0076,-3.0063,0;2.6938,1.3169,0;-4.3412,3.5046,0;.8702,-4.5029,0;-1.732,1.0007,0;-2.6062,3.502,0;-.8705,2.5032,0;.878,-6.5133,0;2.1653,-1.7491,0;2.17,-3.2485,0;2.8483,-.788,0;-.4327,-.2506,0;-.4351,-1.7503,0;3.7858,.5023,0;-5.6336,1.7354,0;1.9079,-4.5262,0;2.2324,-5.0815,0;-.4875,-5.0921,0;-.1673,-4.5343,0;2.2354,-5.9126,0;1.9182,-6.4708,0;-.1625,-6.4788,0;-.484,-5.9231,0;.368,2.5138,0;1.368,2.5138,0;.868,3.0138,0;-6.3229,3.0519,0;-5.8293,3.9216,0;-6.511,3.7335,0;-3.8191,-1.5035,0;-4.8191,-1.5079,0;-4.3169,-2.0057,0;3.068,4.0868,0;4.0191,3.7778,0;3.6981,4.4078,0;4.3401,3.1478,0;4.6611,2.5177,0;4.0311,2.1967,0;-3.8279,.4965,0;-4.8279,.4921,0;-2.3508,1.9319,0;-2.8483,1.0644,0;-3.8235,-.5035,0;-4.8235,-.5079,0;2.759,3.1358,0;-4.3434,4.0046,0;-1.7306,.5007,0;

Duplicates CHEMBL5188827

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188827.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188827.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188827.sdf

Formula	C₃₂H₃₉N₅O₃
MW	541.69
InChIKey	LJZMJJJDAJFPJX-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.77
logP	5.7643
PSA	92.25
MR	164.388
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.59285
PM7_Total_Energy_ev	-6274.36082
PM7_Electronic_Energy_ev	-63607.6068
PM7_Dipole_Debye	8.93683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.071
PM7_LUMO_Energy_ev	-0.233
PM7_COSMO_Area_square_ang	569.85
PM7_COSMO_Volue_cubic_ang	670.29
PM7_Electron_Affinity_ev	0.233
PM7_Ionization_Energy_ev	8.071
PM7_Energy_Gap_ev	7.838
PM7_Global_Hardness_ev	3.919
PM7_Global_Softness_ev	0.25516713447307987
PM7_Chemical_Potential_ev	-4.152
PM7_Electronigativity_ev	4.152
PM7_Back_Donation_Energy_ev	-0.97975
PM7_Electrophilicity_ev	2.1994263842817046
OPENEYE_Name	1-isopropyl-7-methyl-~{N}-[(6-methyl-2-oxo-4-propyl-1~{H}-pyridin-3-yl)methyl]-4-(6-morpholino-3-pyridyl)indole-6-carboxamide
SMILES	c1cc(ncc1c2cc(c(c3c2ccn3C(C)C)C)C(=O)NCc4c(cc([nH]c4=O)C)CCC)N5CCOCC5
Canonical_SMILES	CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(c2ccc(nc2)N2CCOCC2)c2c(c1C)n(cc2)C(C)C
InChI	1/C32H39N5O3/c1-6-7-23-16-21(4)35-32(39)28(23)19-34-31(38)26-17-27(25-10-11-37(20(2)3)30(25)22(26)5)24-8-9-29(33-18-24)36-12-14-40-15-13-36/h8-11,16-18,20H,6-7,12-15,19H2,1-5H3,(H,34,38)(H,35,39)/f/h34-35H
InChI_3D	1S/C32H39N5O3/c1-6-7-23-16-21(4)35-32(39)28(23)19-34-31(38)26-17-27(25-10-11-37(20(2)3)30(25)22(26)5)24-8-9-29(33-18-24)36-12-14-40-15-13-36/h8-11,16-18,20H,6-7,12-15,19H2,1-5H3,(H,34,38)(H,35,39)
AuxInfo	1/1/N:26,27,28,25,24,31,29,1,2,3,6,20,21,22,23,14,4,5,30,32,17,11,15,8,7,10,9,16,13,12,19,18,33,37,35,36,34,39,38,40/E:(2,3)(12,13)(14,15)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s3;s1d5;d4s7s8;s4;d10;d7s11;s2;;s14;d15;d14;s16;s10;;;s20;s21;s11;s17;;;;s15;s16;s26s29;s27s28;s5d13;s6s12s32;s17s18;s13s20s21;s19s30;d18;d19;s22s23;s1;s2;s3;s4;s5;s6;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s35;s37;/rC:1.7325,-1.9995,0;1.7364,-2.9995,0;2.6938,-.3125,0;;-.0026,-2.0012,0;3.2858,.5023,0;1.736,-.0012,0;.8675,-1.4978,0;.868,-.4978,0;0,1.0058,0;.868,1.5138,0;1.736,1.0058,0;.8663,-3.503,0;-5.202,1.9879,0;-4.3323,1.4943,0;-3.467,1.9956,0;-5.2064,2.9931,0;-3.4715,3.0008,0;-.8675,1.5032,0;1.7396,-4.9971,0;.0046,-5.0038,0;1.7435,-6.0023,0;.0085,-6.009,0;.868,2.5138,0;-6.0761,3.4867,0;-4.3191,-1.5057,0;3.5436,3.9323,0;4.1856,2.6722,0;-4.3279,.4943,0;-2.5995,1.4981,0;-4.3235,-.5057,0;3.2346,2.9813,0;-.0076,-3.0063,0;2.6938,1.3169,0;-4.3412,3.5046,0;.8702,-4.5029,0;-1.732,1.0007,0;-2.6062,3.502,0;-.8705,2.5032,0;.878,-6.5133,0;2.1653,-1.7491,0;2.17,-3.2485,0;2.8483,-.788,0;-.4327,-.2506,0;-.4351,-1.7503,0;3.7858,.5023,0;-5.6336,1.7354,0;1.9079,-4.5262,0;2.2324,-5.0815,0;-.4875,-5.0921,0;-.1673,-4.5343,0;2.2354,-5.9126,0;1.9182,-6.4708,0;-.1625,-6.4788,0;-.484,-5.9231,0;.368,2.5138,0;1.368,2.5138,0;.868,3.0138,0;-6.3229,3.0519,0;-5.8293,3.9216,0;-6.511,3.7335,0;-3.8191,-1.5035,0;-4.8191,-1.5079,0;-4.3169,-2.0057,0;3.068,4.0868,0;4.0191,3.7778,0;3.6981,4.4078,0;4.3401,3.1478,0;4.6611,2.5177,0;4.0311,2.1967,0;-3.8279,.4965,0;-4.8279,.4921,0;-2.3508,1.9319,0;-2.8483,1.0644,0;-3.8235,-.5035,0;-4.8235,-.5079,0;2.759,3.1358,0;-4.3434,4.0046,0;-1.7306,.5007,0;
Duplicates	CHEMBL5188827
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188827.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188827.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188827.sdf