CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191336_p0 (2533648)

Formula C₂₃H₃₃N₃O₂

MW 383.53

InChIKey VIZPAKHMSWXVOY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 4.3743

PSA 46.5

MR 114.206

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.53865

PM7_Total_Energy_ev -4419.36133

PM7_Electronic_Energy_ev -37106.77482

PM7_Dipole_Debye 6.15814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.254

PM7_LUMO_Energy_ev -0.237

PM7_COSMO_Area_square_ang 443.13

PM7_COSMO_Volue_cubic_ang 498

PM7_Electron_Affinity_ev 0.237

PM7_Ionization_Energy_ev 8.254

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -4.2455

PM7_Electronigativity_ev 4.2455

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 2.2482562367469128

OPENEYE_Name 2-[4-[3-[(cyclohexylamino)methyl]-2,5-dimethyl-pyrrol-1-yl]phenoxy]-~{N},~{N}-dimethyl-acetamide

SMILES c1cc(ccc1n2c(cc(c2C)CNC3CCCCC3)C)OCC(=O)N(C)C

Canonical_SMILES CN(C(=O)COc1ccc(cc1)n1c(C)cc(c1C)CNC1CCCCC1)C

InChI 1/C23H33N3O2/c1-17-14-19(15-24-20-8-6-5-7-9-20)18(2)26(17)21-10-12-22(13-11-21)28-16-23(27)25(3)4/h10-14,20,24H,5-9,15-16H2,1-4H3

InChI_3D 1S/C23H33N3O2/c1-17-14-19(15-24-20-8-6-5-7-9-20)18(2)26(17)21-10-12-22(13-11-21)28-16-23(27)25(3)4/h10-14,20,24H,5-9,15-16H2,1-4H3

AuxInfo 1/0/N:18,19,20,21,12,13,14,15,16,1,2,3,4,5,22,23,9,10,6,17,7,8,11,25,26,24,27,28/E:(3,4)(6,7)(8,9)(10,11)(12,13)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s12;s12;s13;s14;s15s16;s9;s10;;;s6;s11;s7s9s10;s17s22;s11s20s21;d11;s8s23;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;/rC:1.366,3.0414,0;-.369,3.0388,0;1.3645,4.0466,0;-.3705,4.044,0;;1.0015,0,0;.4993,2.5426,0;.4962,4.553,0;-.3065,.9518,0;1.3133,.9518,0;2.2252,6.5556,0;2.017,-5.1494,0;2.7132,-4.4315,0;1.0458,-4.911,0;2.4354,-3.4655,0;.768,-3.945,0;1.4614,-3.2173,0;-1.2577,1.2604,0;2.2648,1.2595,0;1.3569,8.0543,0;3.0889,8.057,0;1.5883,-.8097,0;1.3599,6.0543,0;.5008,1.5426,0;2.1751,-1.6195,0;2.2237,7.5556,0;3.092,6.057,0;.4947,5.553,0;1.799,2.7915,0;-.8013,2.7875,0;1.7978,4.296,0;-.8047,4.292,0;-.2944,-.4041,0;1.8144,-5.6065,0;2.4315,-5.4291,0;3.0066,-4.8364,0;3.1627,-4.2124,0;.5486,-4.9641,0;1.0123,-5.4099,0;2.9327,-3.4138,0;2.4719,-2.9668,0;.4722,-3.5418,0;.3192,-4.1654,0;1.0461,-2.9388,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;1.1075,7.6209,0;1.6062,8.4877,0;.9235,8.3037,0;2.8383,8.4896,0;3.3396,7.6243,0;3.5216,8.3076,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.1093,6.4869,0;1.6106,5.6217,0;2.6724,-1.5678,0;

Duplicates CHEMBL5191336_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191336_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191336_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191336_p0.sdf

Formula	C₂₃H₃₃N₃O₂
MW	383.53
InChIKey	VIZPAKHMSWXVOY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	4.3743
PSA	46.5
MR	114.206
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.53865
PM7_Total_Energy_ev	-4419.36133
PM7_Electronic_Energy_ev	-37106.77482
PM7_Dipole_Debye	6.15814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.254
PM7_LUMO_Energy_ev	-0.237
PM7_COSMO_Area_square_ang	443.13
PM7_COSMO_Volue_cubic_ang	498
PM7_Electron_Affinity_ev	0.237
PM7_Ionization_Energy_ev	8.254
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-4.2455
PM7_Electronigativity_ev	4.2455
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	2.2482562367469128
OPENEYE_Name	2-[4-[3-[(cyclohexylamino)methyl]-2,5-dimethyl-pyrrol-1-yl]phenoxy]-~{N},~{N}-dimethyl-acetamide
SMILES	c1cc(ccc1n2c(cc(c2C)CNC3CCCCC3)C)OCC(=O)N(C)C
Canonical_SMILES	CN(C(=O)COc1ccc(cc1)n1c(C)cc(c1C)CNC1CCCCC1)C
InChI	1/C23H33N3O2/c1-17-14-19(15-24-20-8-6-5-7-9-20)18(2)26(17)21-10-12-22(13-11-21)28-16-23(27)25(3)4/h10-14,20,24H,5-9,15-16H2,1-4H3
InChI_3D	1S/C23H33N3O2/c1-17-14-19(15-24-20-8-6-5-7-9-20)18(2)26(17)21-10-12-22(13-11-21)28-16-23(27)25(3)4/h10-14,20,24H,5-9,15-16H2,1-4H3
AuxInfo	1/0/N:18,19,20,21,12,13,14,15,16,1,2,3,4,5,22,23,9,10,6,17,7,8,11,25,26,24,27,28/E:(3,4)(6,7)(8,9)(10,11)(12,13)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s12;s12;s13;s14;s15s16;s9;s10;;;s6;s11;s7s9s10;s17s22;s11s20s21;d11;s8s23;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;/rC:1.366,3.0414,0;-.369,3.0388,0;1.3645,4.0466,0;-.3705,4.044,0;;1.0015,0,0;.4993,2.5426,0;.4962,4.553,0;-.3065,.9518,0;1.3133,.9518,0;2.2252,6.5556,0;2.017,-5.1494,0;2.7132,-4.4315,0;1.0458,-4.911,0;2.4354,-3.4655,0;.768,-3.945,0;1.4614,-3.2173,0;-1.2577,1.2604,0;2.2648,1.2595,0;1.3569,8.0543,0;3.0889,8.057,0;1.5883,-.8097,0;1.3599,6.0543,0;.5008,1.5426,0;2.1751,-1.6195,0;2.2237,7.5556,0;3.092,6.057,0;.4947,5.553,0;1.799,2.7915,0;-.8013,2.7875,0;1.7978,4.296,0;-.8047,4.292,0;-.2944,-.4041,0;1.8144,-5.6065,0;2.4315,-5.4291,0;3.0066,-4.8364,0;3.1627,-4.2124,0;.5486,-4.9641,0;1.0123,-5.4099,0;2.9327,-3.4138,0;2.4719,-2.9668,0;.4722,-3.5418,0;.3192,-4.1654,0;1.0461,-2.9388,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;1.1075,7.6209,0;1.6062,8.4877,0;.9235,8.3037,0;2.8383,8.4896,0;3.3396,7.6243,0;3.5216,8.3076,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.1093,6.4869,0;1.6106,5.6217,0;2.6724,-1.5678,0;
Duplicates	CHEMBL5191336_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191336_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191336_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191336_p0.sdf