CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103368_s0 (3474)

Formula C₂₆H₃₃N₅O₃

MW 463.58

InChIKey QNGBCVIVKAXKEX-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 3.87918

PSA 98.56

MR 137.08

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.01698

PM7_Total_Energy_ev -5455.34729

PM7_Electronic_Energy_ev -49740.49208

PM7_Dipole_Debye 5.96642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.404

PM7_LUMO_Energy_ev -0.632

PM7_COSMO_Area_square_ang 509.37

PM7_COSMO_Volue_cubic_ang 587.97

PM7_Electron_Affinity_ev 0.632

PM7_Ionization_Energy_ev 9.404

PM7_Energy_Gap_ev 8.772

PM7_Global_Hardness_ev 4.386

PM7_Global_Softness_ev 0.22799817601459188

PM7_Chemical_Potential_ev -5.018

PM7_Electronigativity_ev 5.018

PM7_Back_Donation_Energy_ev -1.0965

PM7_Electrophilicity_ev 2.8705339717282263

OPENEYE_Name isobutyl ~{N}-[(1~{R})-3-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-3-oxo-1-phenyl-propyl]carbamate

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)NC(=O)OCC(C)C

Canonical_SMILES N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@H](c1ccccc1)NC(=O)OCC(C)C

InChI 1/C26H33N5O3/c1-19(2)18-34-26(33)29-23(21-8-5-4-6-9-21)16-25(32)31-14-12-30(13-15-31)24(17-27)22-10-7-11-28-20(22)3/h4-11,19,23-24H,12-16,18H2,1-3H3,(H,29,33)/f/h29H

InChI_3D 1S/C26H33N5O3/c1-19(2)18-34-26(33)29-23(21-8-5-4-6-9-21)16-25(32)31-14-12-30(13-15-31)24(17-27)22-10-7-11-28-20(22)3/h4-11,19,23-24H,12-16,18H2,1-3H3,(H,29,33)/t23-,24-/m1/s1

AuxInfo 1/1/N:20,21,19,2,3,4,5,6,7,8,9,17,18,15,16,22,1,23,26,12,10,11,25,24,13,14,27,28,31,30,29,32,33,34/E:(1,2)(5,6)(8,9)(12,13)(14,15)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;;;;s15;s16;s12;;;s13;;s1s11;s10s22;s20s21s23;t1;d9s12;s13s15s16;s17s18s24;s14s25;d13;d14;s14s23;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;s31;/rC:2.883,.4856,0;10.8446,.4831,0;10.8461,-.5169,0;9.9808,.9869,0;-.8675,.4975,0;9.9748,-1.0182,0;9.1095,.4856,0;;-.8675,1.5027,0;9.1021,-.5195,0;.8675,.4975,0;.8675,1.5027,0;5.8518,-2.3898,0;7.5828,-3.1244,0;4.1211,-2.3897,0;4.9907,-.8886,0;3.2514,-1.8859,0;4.121,-.3848,0;2.3856,2.3732,0;7.9443,-6.223,0;6.5778,-6.587,0;6.7185,-1.8911,0;7.5803,-4.8564,0;2.3818,-.3797,0;7.5853,-1.3923,0;7.079,-5.7217,0;3.3843,1.3509,0;0,2.0104,0;4.9865,-1.8886,0;3.2471,-.881,0;8.084,-2.2591,0;5.8503,-3.3898,0;6.5828,-3.1229,0;8.0815,-3.9911,0;11.278,.7325,0;11.2791,-.7669,0;9.9822,1.4869,0;-1.3001,.2469,0;9.9756,-1.5182,0;8.6776,.7375,0;0,-.5,0;-1.3012,1.7514,0;4.4427,-2.7726,0;3.7995,-2.7726,0;5.1628,-.4192,0;5.4828,-.977,0;3.0806,-2.3558,0;2.7588,-1.8003,0;3.8016,-.0001,0;4.4437,-.0028,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;8.1949,-5.7903,0;7.6937,-6.6556,0;8.377,-6.4736,0;7.0104,-6.8377,0;6.1451,-6.3364,0;6.3271,-7.0197,0;6.4692,-1.4577,0;6.9679,-2.3245,0;7.1476,-4.6058,0;8.0129,-5.1071,0;2.1311,-.8123,0;7.3359,-.959,0;6.6464,-5.4711,0;8.584,-2.2598,0;

Duplicates CHEMBL103368_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103368_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103368_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103368_s0.sdf

Formula	C₂₆H₃₃N₅O₃
MW	463.58
InChIKey	QNGBCVIVKAXKEX-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	3.87918
PSA	98.56
MR	137.08
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.01698
PM7_Total_Energy_ev	-5455.34729
PM7_Electronic_Energy_ev	-49740.49208
PM7_Dipole_Debye	5.96642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.404
PM7_LUMO_Energy_ev	-0.632
PM7_COSMO_Area_square_ang	509.37
PM7_COSMO_Volue_cubic_ang	587.97
PM7_Electron_Affinity_ev	0.632
PM7_Ionization_Energy_ev	9.404
PM7_Energy_Gap_ev	8.772
PM7_Global_Hardness_ev	4.386
PM7_Global_Softness_ev	0.22799817601459188
PM7_Chemical_Potential_ev	-5.018
PM7_Electronigativity_ev	5.018
PM7_Back_Donation_Energy_ev	-1.0965
PM7_Electrophilicity_ev	2.8705339717282263
OPENEYE_Name	isobutyl ~{N}-[(1~{R})-3-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-3-oxo-1-phenyl-propyl]carbamate
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)NC(=O)OCC(C)C
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@H](c1ccccc1)NC(=O)OCC(C)C
InChI	1/C26H33N5O3/c1-19(2)18-34-26(33)29-23(21-8-5-4-6-9-21)16-25(32)31-14-12-30(13-15-31)24(17-27)22-10-7-11-28-20(22)3/h4-11,19,23-24H,12-16,18H2,1-3H3,(H,29,33)/f/h29H
InChI_3D	1S/C26H33N5O3/c1-19(2)18-34-26(33)29-23(21-8-5-4-6-9-21)16-25(32)31-14-12-30(13-15-31)24(17-27)22-10-7-11-28-20(22)3/h4-11,19,23-24H,12-16,18H2,1-3H3,(H,29,33)/t23-,24-/m1/s1
AuxInfo	1/1/N:20,21,19,2,3,4,5,6,7,8,9,17,18,15,16,22,1,23,26,12,10,11,25,24,13,14,27,28,31,30,29,32,33,34/E:(1,2)(5,6)(8,9)(12,13)(14,15)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;;;;s15;s16;s12;;;s13;;s1s11;s10s22;s20s21s23;t1;d9s12;s13s15s16;s17s18s24;s14s25;d13;d14;s14s23;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;s31;/rC:2.883,.4856,0;10.8446,.4831,0;10.8461,-.5169,0;9.9808,.9869,0;-.8675,.4975,0;9.9748,-1.0182,0;9.1095,.4856,0;;-.8675,1.5027,0;9.1021,-.5195,0;.8675,.4975,0;.8675,1.5027,0;5.8518,-2.3898,0;7.5828,-3.1244,0;4.1211,-2.3897,0;4.9907,-.8886,0;3.2514,-1.8859,0;4.121,-.3848,0;2.3856,2.3732,0;7.9443,-6.223,0;6.5778,-6.587,0;6.7185,-1.8911,0;7.5803,-4.8564,0;2.3818,-.3797,0;7.5853,-1.3923,0;7.079,-5.7217,0;3.3843,1.3509,0;0,2.0104,0;4.9865,-1.8886,0;3.2471,-.881,0;8.084,-2.2591,0;5.8503,-3.3898,0;6.5828,-3.1229,0;8.0815,-3.9911,0;11.278,.7325,0;11.2791,-.7669,0;9.9822,1.4869,0;-1.3001,.2469,0;9.9756,-1.5182,0;8.6776,.7375,0;0,-.5,0;-1.3012,1.7514,0;4.4427,-2.7726,0;3.7995,-2.7726,0;5.1628,-.4192,0;5.4828,-.977,0;3.0806,-2.3558,0;2.7588,-1.8003,0;3.8016,-.0001,0;4.4437,-.0028,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;8.1949,-5.7903,0;7.6937,-6.6556,0;8.377,-6.4736,0;7.0104,-6.8377,0;6.1451,-6.3364,0;6.3271,-7.0197,0;6.4692,-1.4577,0;6.9679,-2.3245,0;7.1476,-4.6058,0;8.0129,-5.1071,0;2.1311,-.8123,0;7.3359,-.959,0;6.6464,-5.4711,0;8.584,-2.2598,0;
Duplicates	CHEMBL103368_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103368_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103368_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103368_s0.sdf