CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186138_p0 (2527966)

Formula C₂₇H₂₉N₃O₃

MW 443.54

InChIKey BDKKXFUWEZDXHE-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 4.6218

PSA 81.67

MR 139.042

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.2379

PM7_Total_Energy_ev -5152.55115

PM7_Electronic_Energy_ev -45189.24936

PM7_Dipole_Debye 3.67183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev -0.874

PM7_COSMO_Area_square_ang 472.04

PM7_COSMO_Volue_cubic_ang 541.43

PM7_Electron_Affinity_ev 0.874

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 7.743

PM7_Global_Hardness_ev 3.8715

PM7_Global_Softness_ev 0.2582978173834431

PM7_Chemical_Potential_ev -4.7455

PM7_Electronigativity_ev 4.7455

PM7_Back_Donation_Energy_ev -0.967875

PM7_Electrophilicity_ev 2.9084037517757975

OPENEYE_Name 3-hydroxy-5-[4-(piperazine-1-carbonyl)phenyl]-~{N}-(2,4,6-trimethylphenyl)benzamide

SMILES c1cc(ccc1c2cc(cc(c2)O)C(=O)Nc3c(cc(cc3C)C)C)C(=O)N4CCNCC4

Canonical_SMILES Oc1cc(cc(c1)C(=O)Nc1c(C)cc(cc1C)C)c1ccc(cc1)C(=O)N1CCNCC1

InChI 1/C27H29N3O3/c1-17-12-18(2)25(19(3)13-17)29-26(32)23-14-22(15-24(31)16-23)20-4-6-21(7-5-20)27(33)30-10-8-28-9-11-30/h4-7,12-16,28,31H,8-11H2,1-3H3,(H,29,32)/f/h29H

InChI_3D 1S/C27H29N3O3/c1-17-12-18(2)25(19(3)13-17)29-26(32)23-14-22(15-24(31)16-23)20-4-6-21(7-5-20)27(33)30-10-8-28-9-11-30/h4-7,12-16,28,31H,8-11H2,1-3H3,(H,29,32)

AuxInfo 1/1/N:25,26,27,1,2,3,4,21,22,23,24,8,9,5,6,7,14,15,16,10,12,11,13,18,17,20,19,28,30,29,33,32,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(18,19)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;s1d2;d5s6s10;s3d4;s5d7;d8s9;s8;d9;d15s16;d6s7;s12;s13;;;s21;s22;s14;s15;s16;s21s22;s19s23s24;s17s20;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s30;s33;/rC:3.4774,3.0178,0;2.6099,4.5203,0;2.6069,2.5152,0;1.7394,4.0177,0;5.2073,4.019,0;4.342,5.523,0;6.077,5.5205,0;10.1941,2.1231,0;9.3223,.6231,0;3.4745,4.0178,0;4.3405,4.5178,0;1.7334,3.0126,0;6.0755,4.5153,0;10.1883,1.1231,0;9.325,2.6283,0;8.4532,1.1282,0;8.4502,2.1334,0;5.2102,6.0294,0;.8674,2.5126,0;6.9401,4.0128,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;11.0529,.6206,0;9.3309,3.6283,0;7.5872,.6282,0;.8674,-.4976,0;.8674,1.5126,0;6.9372,3.0128,0;.0014,3.0126,0;7.8076,4.5103,0;5.2117,7.0294,0;3.9108,2.7684,0;2.6106,5.0203,0;2.6083,2.0152,0;1.3071,4.269,0;5.2066,3.519,0;3.9086,5.7724,0;6.5111,5.7686,0;10.6282,2.3713,0;9.3215,.1231,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;10.8016,.1883,0;11.3041,1.0529,0;11.4852,.3694,0;9.8309,3.6253,0;8.8309,3.6312,0;9.3338,4.1282,0;7.3372,1.0612,0;7.8372,.1952,0;7.1542,.3782,0;.8674,-.9976,0;6.5034,2.764,0;4.779,7.2801,0;

Duplicates CHEMBL5186138_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186138_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186138_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186138_p0.sdf

Formula	C₂₇H₂₉N₃O₃
MW	443.54
InChIKey	BDKKXFUWEZDXHE-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	4.6218
PSA	81.67
MR	139.042
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.2379
PM7_Total_Energy_ev	-5152.55115
PM7_Electronic_Energy_ev	-45189.24936
PM7_Dipole_Debye	3.67183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	-0.874
PM7_COSMO_Area_square_ang	472.04
PM7_COSMO_Volue_cubic_ang	541.43
PM7_Electron_Affinity_ev	0.874
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	7.743
PM7_Global_Hardness_ev	3.8715
PM7_Global_Softness_ev	0.2582978173834431
PM7_Chemical_Potential_ev	-4.7455
PM7_Electronigativity_ev	4.7455
PM7_Back_Donation_Energy_ev	-0.967875
PM7_Electrophilicity_ev	2.9084037517757975
OPENEYE_Name	3-hydroxy-5-[4-(piperazine-1-carbonyl)phenyl]-~{N}-(2,4,6-trimethylphenyl)benzamide
SMILES	c1cc(ccc1c2cc(cc(c2)O)C(=O)Nc3c(cc(cc3C)C)C)C(=O)N4CCNCC4
Canonical_SMILES	Oc1cc(cc(c1)C(=O)Nc1c(C)cc(cc1C)C)c1ccc(cc1)C(=O)N1CCNCC1
InChI	1/C27H29N3O3/c1-17-12-18(2)25(19(3)13-17)29-26(32)23-14-22(15-24(31)16-23)20-4-6-21(7-5-20)27(33)30-10-8-28-9-11-30/h4-7,12-16,28,31H,8-11H2,1-3H3,(H,29,32)/f/h29H
InChI_3D	1S/C27H29N3O3/c1-17-12-18(2)25(19(3)13-17)29-26(32)23-14-22(15-24(31)16-23)20-4-6-21(7-5-20)27(33)30-10-8-28-9-11-30/h4-7,12-16,28,31H,8-11H2,1-3H3,(H,29,32)
AuxInfo	1/1/N:25,26,27,1,2,3,4,21,22,23,24,8,9,5,6,7,14,15,16,10,12,11,13,18,17,20,19,28,30,29,33,32,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(18,19)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;s1d2;d5s6s10;s3d4;s5d7;d8s9;s8;d9;d15s16;d6s7;s12;s13;;;s21;s22;s14;s15;s16;s21s22;s19s23s24;s17s20;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s30;s33;/rC:3.4774,3.0178,0;2.6099,4.5203,0;2.6069,2.5152,0;1.7394,4.0177,0;5.2073,4.019,0;4.342,5.523,0;6.077,5.5205,0;10.1941,2.1231,0;9.3223,.6231,0;3.4745,4.0178,0;4.3405,4.5178,0;1.7334,3.0126,0;6.0755,4.5153,0;10.1883,1.1231,0;9.325,2.6283,0;8.4532,1.1282,0;8.4502,2.1334,0;5.2102,6.0294,0;.8674,2.5126,0;6.9401,4.0128,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;11.0529,.6206,0;9.3309,3.6283,0;7.5872,.6282,0;.8674,-.4976,0;.8674,1.5126,0;6.9372,3.0128,0;.0014,3.0126,0;7.8076,4.5103,0;5.2117,7.0294,0;3.9108,2.7684,0;2.6106,5.0203,0;2.6083,2.0152,0;1.3071,4.269,0;5.2066,3.519,0;3.9086,5.7724,0;6.5111,5.7686,0;10.6282,2.3713,0;9.3215,.1231,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;10.8016,.1883,0;11.3041,1.0529,0;11.4852,.3694,0;9.8309,3.6253,0;8.8309,3.6312,0;9.3338,4.1282,0;7.3372,1.0612,0;7.8372,.1952,0;7.1542,.3782,0;.8674,-.9976,0;6.5034,2.764,0;4.779,7.2801,0;
Duplicates	CHEMBL5186138_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186138_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186138_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186138_p0.sdf