CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191926_p0 (2534274)

Formula C₃₃H₃₂N₄O₃

MW 532.64

InChIKey UTMOPSMJRLVHNA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.48

logP 5.71858

PSA 98.48

MR 158.465

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.48407

PM7_Total_Energy_ev -6114.21182

PM7_Electronic_Energy_ev -59911.98195

PM7_Dipole_Debye 5.7493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.747

PM7_LUMO_Energy_ev -1.154

PM7_COSMO_Area_square_ang 534.22

PM7_COSMO_Volue_cubic_ang 652.98

PM7_Electron_Affinity_ev 1.154

PM7_Ionization_Energy_ev 8.747

PM7_Energy_Gap_ev 7.593

PM7_Global_Hardness_ev 3.7965

PM7_Global_Softness_ev 0.26340050046095087

PM7_Chemical_Potential_ev -4.9505

PM7_Electronigativity_ev 4.9505

PM7_Back_Donation_Energy_ev -0.949125

PM7_Electrophilicity_ev 3.227637330435928

OPENEYE_Name 5-[[2-[[(2-hydroxy-1,1-dimethyl-ethyl)amino]methyl]-5-(4-phenylindoline-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile

SMILES C(#N)c1cc(cnc1)COc2cc(ccc2CNC(C)(C)CO)C(=O)N3c4cccc(c4CC3)c5ccccc5

Canonical_SMILES OCC(NCc1ccc(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

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

AuxInfo 1/0/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)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.7318,-3.1469,0;.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;;4.2913,3.4265,0;5.2686,3.6387,0;.868,1.5138,0;6.3629,-1.4539,0;4.6547,1.7299,0;5.0768,-2.6186,0;4.7111,-.9226,0;6.0594,-2.4067,0;.8675,-1.4978,0;.868,-.4978,0;3.981,2.4759,0;1.736,-.0012,0;5.9423,2.8927,0;5.6937,-.7107,0;1.736,1.0058,0;5.6388,1.9345,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;8.5064,5.222,0;9.154,3.9647,0;6.9195,3.1049,0;6.0013,.2408,0;7.2492,4.5744,0;8.2016,4.2696,0;7.4041,-3.8872,0;4.3976,-1.8776,0;2.6938,1.3169,0;7.8968,3.3171,0;2.3337,3.0111,0;6.2967,4.8792,0;6.309,1.1923,0;.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;3.9562,3.7976,0;5.4217,4.1147,0;.868,2.0138,0;6.8516,-1.3485,0;4.4994,1.2546,0;4.925,-3.095,0;4.3765,-.551,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;8.0302,5.3744,0;8.9826,5.0696,0;8.6588,5.6982,0;9.3064,4.4409,0;9.0016,3.4885,0;9.6302,3.8123,0;6.8134,3.5935,0;7.0256,2.6163,0;6.4771,.087,0;5.5256,.3946,0;7.4016,5.0506,0;7.0967,4.0982,0;8.233,2.947,0;6.1906,5.3678,0;

Duplicates CHEMBL5191926_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191926_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191926_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191926_p0.sdf

Formula	C₃₃H₃₂N₄O₃
MW	532.64
InChIKey	UTMOPSMJRLVHNA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.48
logP	5.71858
PSA	98.48
MR	158.465
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.48407
PM7_Total_Energy_ev	-6114.21182
PM7_Electronic_Energy_ev	-59911.98195
PM7_Dipole_Debye	5.7493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.747
PM7_LUMO_Energy_ev	-1.154
PM7_COSMO_Area_square_ang	534.22
PM7_COSMO_Volue_cubic_ang	652.98
PM7_Electron_Affinity_ev	1.154
PM7_Ionization_Energy_ev	8.747
PM7_Energy_Gap_ev	7.593
PM7_Global_Hardness_ev	3.7965
PM7_Global_Softness_ev	0.26340050046095087
PM7_Chemical_Potential_ev	-4.9505
PM7_Electronigativity_ev	4.9505
PM7_Back_Donation_Energy_ev	-0.949125
PM7_Electrophilicity_ev	3.227637330435928
OPENEYE_Name	5-[[2-[[(2-hydroxy-1,1-dimethyl-ethyl)amino]methyl]-5-(4-phenylindoline-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile
SMILES	C(#N)c1cc(cnc1)COc2cc(ccc2CNC(C)(C)CO)C(=O)N3c4cccc(c4CC3)c5ccccc5
Canonical_SMILES	OCC(NCc1ccc(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
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
AuxInfo	1/0/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)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.7318,-3.1469,0;.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;;4.2913,3.4265,0;5.2686,3.6387,0;.868,1.5138,0;6.3629,-1.4539,0;4.6547,1.7299,0;5.0768,-2.6186,0;4.7111,-.9226,0;6.0594,-2.4067,0;.8675,-1.4978,0;.868,-.4978,0;3.981,2.4759,0;1.736,-.0012,0;5.9423,2.8927,0;5.6937,-.7107,0;1.736,1.0058,0;5.6388,1.9345,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;8.5064,5.222,0;9.154,3.9647,0;6.9195,3.1049,0;6.0013,.2408,0;7.2492,4.5744,0;8.2016,4.2696,0;7.4041,-3.8872,0;4.3976,-1.8776,0;2.6938,1.3169,0;7.8968,3.3171,0;2.3337,3.0111,0;6.2967,4.8792,0;6.309,1.1923,0;.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;3.9562,3.7976,0;5.4217,4.1147,0;.868,2.0138,0;6.8516,-1.3485,0;4.4994,1.2546,0;4.925,-3.095,0;4.3765,-.551,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;8.0302,5.3744,0;8.9826,5.0696,0;8.6588,5.6982,0;9.3064,4.4409,0;9.0016,3.4885,0;9.6302,3.8123,0;6.8134,3.5935,0;7.0256,2.6163,0;6.4771,.087,0;5.5256,.3946,0;7.4016,5.0506,0;7.0967,4.0982,0;8.233,2.947,0;6.1906,5.3678,0;
Duplicates	CHEMBL5191926_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191926_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191926_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191926_p0.sdf