CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191926_p7 (2534275)

Formula C₃₃H₃₃N₄O₃

MW 533.65

InChIKey UTMOPSMJRLVHNA-ZZKICYMANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.48

logP 4.30148

PSA 103.06

MR 159.723

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.15289

PM7_Total_Energy_ev -6121.65943

PM7_Electronic_Energy_ev -60052.63688

PM7_Dipole_Debye 15.87053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.589

PM7_LUMO_Energy_ev -3.951

PM7_COSMO_Area_square_ang 545.49

PM7_COSMO_Volue_cubic_ang 658.82

PM7_Electron_Affinity_ev 3.951

PM7_Ionization_Energy_ev 10.589

PM7_Energy_Gap_ev 6.638

PM7_Global_Hardness_ev 3.319

PM7_Global_Softness_ev 0.30129557095510695

PM7_Chemical_Potential_ev -7.27

PM7_Electronigativity_ev 7.27

PM7_Back_Donation_Energy_ev -0.82975

PM7_Electrophilicity_ev 7.962172341066586

OPENEYE_Name [2-[(5-cyano-3-pyridyl)methoxy]-4-(4-phenylindoline-1-carbonyl)phenyl]methyl-(2-hydroxy-1,1-dimethyl-ethyl)ammonium

SMILES C(#N)c1cc(cnc1)COc2cc(ccc2C[NH2+]C(C)(C)CO)C(=O)N3c4cccc(c4CC3)c5ccccc5

Canonical_SMILES OCC([NH2+]Cc1ccc(cc1OCc1cncc(c1)C#N)C(=O)N1CCc2c1cccc2c1ccccc1)(C)C

InChI 1/C33H32N4O3/c1-33(2,22-38)36-20-27-12-11-26(16-31(27)40-21-24-15-23(17-34)18-35-19-24)32(39)37-14-13-29-28(9-6-10-30(29)37)25-7-4-3-5-8-25/h3-12,15-16,18-19,36,38H,13-14,20-22H2,1-2H3/p+1/fC33H33N4O3/h36H/q+1

InChI_3D 1S/C33H32N4O3/c1-33(2,22-38)36-20-27-12-11-26(16-31(27)40-21-24-15-23(17-34)18-35-19-24)32(39)37-14-13-29-28(9-6-10-30(29)37)25-7-4-3-5-8-25/h3-12,15-16,18-19,36,38H,13-14,20-22H2,1-2H3/p+1

AuxInfo 1/1/N:28,29,2,3,4,5,6,7,8,11,9,10,26,27,12,13,1,14,15,30,31,32,16,22,17,19,21,18,20,23,24,25,33,34,35,37,36,39,38,40/E:(1,2)(4,5)(7,8)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;d9;s5;;;;;s1d12s14;d6s7;s8s17;s9d13;d18;s10;s12d15;d11s20;s13d21;s19;s20;s26;;;s21;s22;;s28s29s32;t1;d14s15;s23s25s27;s30s33;d25;s32;s24s31;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s37;s39;s37;/rC:7.4654,-2.991,0;.8664,-3.5082,0;-.0008,-3.0102,0;1.7342,-3.0112,0;0,1.0058,0;-.0003,-2.005,0;1.7347,-2.006,0;;5.025,3.5825,0;6.0022,3.7947,0;.868,1.5138,0;7.0965,-1.2979,0;5.3883,1.8858,0;5.8104,-2.4626,0;5.4447,-.7666,0;6.793,-2.2508,0;.8675,-1.4978,0;.868,-.4978,0;4.7146,2.6318,0;1.736,-.0012,0;6.6759,3.0486,0;6.4273,-.5548,0;1.736,1.0058,0;6.3724,2.0904,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;10.5848,3.8975,0;9.8198,2.7081,0;7.6531,3.2609,0;6.735,.3967,0;9.3954,4.6625,0;9.6076,3.6853,0;8.1377,-3.7312,0;5.1312,-1.7216,0;2.6938,1.3169,0;8.6304,3.4731,0;2.3337,3.0111,0;9.1831,5.6397,0;7.0426,1.3483,0;.8662,-4.0082,0;-.4336,-3.2607,0;2.1667,-3.262,0;-.4337,1.2545,0;-.4339,-1.7561,0;2.1686,-1.7575,0;-.4327,-.2506,0;4.6898,3.9535,0;6.1553,4.2706,0;.868,2.0138,0;7.5853,-1.1925,0;5.233,1.4105,0;5.6587,-2.9391,0;5.1102,-.395,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;10.4787,4.3861,0;10.6909,3.4089,0;11.0734,4.0036,0;10.3084,2.8142,0;9.3312,2.602,0;9.9259,2.2195,0;7.547,3.7495,0;7.7593,2.7722,0;7.2107,.2429,0;6.2592,.5506,0;8.9067,4.5564,0;9.884,4.7686,0;8.5242,3.9617,0;8.7069,5.7922,0;8.7365,2.9845,0;

Duplicates CHEMBL5191926_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191926_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191926_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191926_p7.sdf

Formula	C₃₃H₃₃N₄O₃
MW	533.65
InChIKey	UTMOPSMJRLVHNA-ZZKICYMANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.48
logP	4.30148
PSA	103.06
MR	159.723
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.15289
PM7_Total_Energy_ev	-6121.65943
PM7_Electronic_Energy_ev	-60052.63688
PM7_Dipole_Debye	15.87053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.589
PM7_LUMO_Energy_ev	-3.951
PM7_COSMO_Area_square_ang	545.49
PM7_COSMO_Volue_cubic_ang	658.82
PM7_Electron_Affinity_ev	3.951
PM7_Ionization_Energy_ev	10.589
PM7_Energy_Gap_ev	6.638
PM7_Global_Hardness_ev	3.319
PM7_Global_Softness_ev	0.30129557095510695
PM7_Chemical_Potential_ev	-7.27
PM7_Electronigativity_ev	7.27
PM7_Back_Donation_Energy_ev	-0.82975
PM7_Electrophilicity_ev	7.962172341066586
OPENEYE_Name	[2-[(5-cyano-3-pyridyl)methoxy]-4-(4-phenylindoline-1-carbonyl)phenyl]methyl-(2-hydroxy-1,1-dimethyl-ethyl)ammonium
SMILES	C(#N)c1cc(cnc1)COc2cc(ccc2C[NH2+]C(C)(C)CO)C(=O)N3c4cccc(c4CC3)c5ccccc5
Canonical_SMILES	OCC([NH2+]Cc1ccc(cc1OCc1cncc(c1)C#N)C(=O)N1CCc2c1cccc2c1ccccc1)(C)C
InChI	1/C33H32N4O3/c1-33(2,22-38)36-20-27-12-11-26(16-31(27)40-21-24-15-23(17-34)18-35-19-24)32(39)37-14-13-29-28(9-6-10-30(29)37)25-7-4-3-5-8-25/h3-12,15-16,18-19,36,38H,13-14,20-22H2,1-2H3/p+1/fC33H33N4O3/h36H/q+1
InChI_3D	1S/C33H32N4O3/c1-33(2,22-38)36-20-27-12-11-26(16-31(27)40-21-24-15-23(17-34)18-35-19-24)32(39)37-14-13-29-28(9-6-10-30(29)37)25-7-4-3-5-8-25/h3-12,15-16,18-19,36,38H,13-14,20-22H2,1-2H3/p+1
AuxInfo	1/1/N:28,29,2,3,4,5,6,7,8,11,9,10,26,27,12,13,1,14,15,30,31,32,16,22,17,19,21,18,20,23,24,25,33,34,35,37,36,39,38,40/E:(1,2)(4,5)(7,8)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;d9;s5;;;;;s1d12s14;d6s7;s8s17;s9d13;d18;s10;s12d15;d11s20;s13d21;s19;s20;s26;;;s21;s22;;s28s29s32;t1;d14s15;s23s25s27;s30s33;d25;s32;s24s31;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s37;s39;s37;/rC:7.4654,-2.991,0;.8664,-3.5082,0;-.0008,-3.0102,0;1.7342,-3.0112,0;0,1.0058,0;-.0003,-2.005,0;1.7347,-2.006,0;;5.025,3.5825,0;6.0022,3.7947,0;.868,1.5138,0;7.0965,-1.2979,0;5.3883,1.8858,0;5.8104,-2.4626,0;5.4447,-.7666,0;6.793,-2.2508,0;.8675,-1.4978,0;.868,-.4978,0;4.7146,2.6318,0;1.736,-.0012,0;6.6759,3.0486,0;6.4273,-.5548,0;1.736,1.0058,0;6.3724,2.0904,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;10.5848,3.8975,0;9.8198,2.7081,0;7.6531,3.2609,0;6.735,.3967,0;9.3954,4.6625,0;9.6076,3.6853,0;8.1377,-3.7312,0;5.1312,-1.7216,0;2.6938,1.3169,0;8.6304,3.4731,0;2.3337,3.0111,0;9.1831,5.6397,0;7.0426,1.3483,0;.8662,-4.0082,0;-.4336,-3.2607,0;2.1667,-3.262,0;-.4337,1.2545,0;-.4339,-1.7561,0;2.1686,-1.7575,0;-.4327,-.2506,0;4.6898,3.9535,0;6.1553,4.2706,0;.868,2.0138,0;7.5853,-1.1925,0;5.233,1.4105,0;5.6587,-2.9391,0;5.1102,-.395,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;10.4787,4.3861,0;10.6909,3.4089,0;11.0734,4.0036,0;10.3084,2.8142,0;9.3312,2.602,0;9.9259,2.2195,0;7.547,3.7495,0;7.7593,2.7722,0;7.2107,.2429,0;6.2592,.5506,0;8.9067,4.5564,0;9.884,4.7686,0;8.5242,3.9617,0;8.7069,5.7922,0;8.7365,2.9845,0;
Duplicates	CHEMBL5191926_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191926_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191926_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191926_p7.sdf