CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198160_p0 (2541069)

Formula C₂₇H₂₉N₃O₃

MW 443.54

InChIKey RRILEEBPPWKENH-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 8

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 3.48

logP 4.82

PSA 81.67

MR 138.724

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.8113

PM7_Total_Energy_ev -5152.42666

PM7_Electronic_Energy_ev -44125.73262

PM7_Dipole_Debye 3.7407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.809

PM7_LUMO_Energy_ev -0.9

PM7_COSMO_Area_square_ang 478.58

PM7_COSMO_Volue_cubic_ang 541.17

PM7_Electron_Affinity_ev 0.9

PM7_Ionization_Energy_ev 8.809

PM7_Energy_Gap_ev 7.909

PM7_Global_Hardness_ev 3.9545

PM7_Global_Softness_ev 0.252876469844481

PM7_Chemical_Potential_ev -4.8545

PM7_Electronigativity_ev 4.8545

PM7_Back_Donation_Energy_ev -0.988625

PM7_Electrophilicity_ev 2.979664970287015

OPENEYE_Name 3-hydroxy-~{N}-(4-isopropylphenyl)-5-[4-(piperazine-1-carbonyl)phenyl]benzamide

SMILES c1cc(ccc1c2cc(cc(c2)O)C(=O)Nc3ccc(cc3)C(C)C)C(=O)N4CCNCC4

Canonical_SMILES Oc1cc(cc(c1)c1ccc(cc1)C(=O)N1CCNCC1)C(=O)Nc1ccc(cc1)C(C)C

InChI 1/C27H29N3O3/c1-18(2)19-7-9-24(10-8-19)29-26(32)23-15-22(16-25(31)17-23)20-3-5-21(6-4-20)27(33)30-13-11-28-12-14-30/h3-10,15-18,28,31H,11-14H2,1-2H3,(H,29,32)/f/h29H

InChI_3D 1S/C27H29N3O3/c1-18(2)19-7-9-24(10-8-19)29-26(32)23-15-22(16-25(31)17-23)20-3-5-21(6-4-20)27(33)30-13-11-28-12-14-30/h3-10,15-18,28,31H,11-14H2,1-2H3,(H,29,32)

AuxInfo 1/1/N:25,26,1,2,3,4,5,6,7,8,21,22,23,24,9,10,11,27,16,12,14,13,15,17,18,20,19,28,30,29,33,32,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10s12;s3d4;s9d11;s5d6;s7d8;d10s11;s14;s15;;;s21;s22;;;s16s25s26;s21s22;s19s23s24;s17s20;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s30;s33;/rC:-2.3921,3.3928,0;-1.5246,4.8953,0;-1.5216,2.8902,0;-.6541,4.3927,0;-4.7569,10.7845,0;-6.4919,10.7895,0;-4.7599,9.7793,0;-6.4949,9.7843,0;-3.9062,6.2678,0;-4.776,4.7665,0;-5.6413,6.2703,0;-2.3892,4.3928,0;-3.9047,5.2678,0;-.6481,3.3876,0;-4.7701,6.7716,0;-5.623,11.2845,0;-5.6288,9.2741,0;-5.6487,5.2652,0;.8674,2.5126,0;-4.7672,7.7716,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-6.6179,13.0374,0;-4.6179,13.0316,0;-5.6179,13.0345,0;.8674,-.4976,0;.8674,1.5126,0;-5.6317,8.2741,0;1.7334,3.0126,0;-3.8997,8.2691,0;-6.5155,4.7664,0;-2.8255,3.1434,0;-1.5253,5.3953,0;-1.5231,2.3902,0;-.2218,4.644,0;-4.3236,11.0339,0;-6.9239,11.0414,0;-4.3268,9.5293,0;-6.9293,9.5369,0;-3.4728,6.5172,0;-4.7753,4.2665,0;-6.0732,6.5222,0;-.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;-6.6194,12.5374,0;-6.6165,13.5374,0;-7.1179,13.0389,0;-4.6165,13.5316,0;-4.6194,12.5316,0;-4.1179,13.0301,0;-5.6165,13.5345,0;.8674,-.9976,0;-6.0655,8.0254,0;-6.5162,4.2664,0;

Duplicates CHEMBL5198160_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198160_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198160_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198160_p0.sdf

Formula	C₂₇H₂₉N₃O₃
MW	443.54
InChIKey	RRILEEBPPWKENH-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	8
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	3.48
logP	4.82
PSA	81.67
MR	138.724
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.8113
PM7_Total_Energy_ev	-5152.42666
PM7_Electronic_Energy_ev	-44125.73262
PM7_Dipole_Debye	3.7407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.809
PM7_LUMO_Energy_ev	-0.9
PM7_COSMO_Area_square_ang	478.58
PM7_COSMO_Volue_cubic_ang	541.17
PM7_Electron_Affinity_ev	0.9
PM7_Ionization_Energy_ev	8.809
PM7_Energy_Gap_ev	7.909
PM7_Global_Hardness_ev	3.9545
PM7_Global_Softness_ev	0.252876469844481
PM7_Chemical_Potential_ev	-4.8545
PM7_Electronigativity_ev	4.8545
PM7_Back_Donation_Energy_ev	-0.988625
PM7_Electrophilicity_ev	2.979664970287015
OPENEYE_Name	3-hydroxy-~{N}-(4-isopropylphenyl)-5-[4-(piperazine-1-carbonyl)phenyl]benzamide
SMILES	c1cc(ccc1c2cc(cc(c2)O)C(=O)Nc3ccc(cc3)C(C)C)C(=O)N4CCNCC4
Canonical_SMILES	Oc1cc(cc(c1)c1ccc(cc1)C(=O)N1CCNCC1)C(=O)Nc1ccc(cc1)C(C)C
InChI	1/C27H29N3O3/c1-18(2)19-7-9-24(10-8-19)29-26(32)23-15-22(16-25(31)17-23)20-3-5-21(6-4-20)27(33)30-13-11-28-12-14-30/h3-10,15-18,28,31H,11-14H2,1-2H3,(H,29,32)/f/h29H
InChI_3D	1S/C27H29N3O3/c1-18(2)19-7-9-24(10-8-19)29-26(32)23-15-22(16-25(31)17-23)20-3-5-21(6-4-20)27(33)30-13-11-28-12-14-30/h3-10,15-18,28,31H,11-14H2,1-2H3,(H,29,32)
AuxInfo	1/1/N:25,26,1,2,3,4,5,6,7,8,21,22,23,24,9,10,11,27,16,12,14,13,15,17,18,20,19,28,30,29,33,32,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10s12;s3d4;s9d11;s5d6;s7d8;d10s11;s14;s15;;;s21;s22;;;s16s25s26;s21s22;s19s23s24;s17s20;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s30;s33;/rC:-2.3921,3.3928,0;-1.5246,4.8953,0;-1.5216,2.8902,0;-.6541,4.3927,0;-4.7569,10.7845,0;-6.4919,10.7895,0;-4.7599,9.7793,0;-6.4949,9.7843,0;-3.9062,6.2678,0;-4.776,4.7665,0;-5.6413,6.2703,0;-2.3892,4.3928,0;-3.9047,5.2678,0;-.6481,3.3876,0;-4.7701,6.7716,0;-5.623,11.2845,0;-5.6288,9.2741,0;-5.6487,5.2652,0;.8674,2.5126,0;-4.7672,7.7716,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-6.6179,13.0374,0;-4.6179,13.0316,0;-5.6179,13.0345,0;.8674,-.4976,0;.8674,1.5126,0;-5.6317,8.2741,0;1.7334,3.0126,0;-3.8997,8.2691,0;-6.5155,4.7664,0;-2.8255,3.1434,0;-1.5253,5.3953,0;-1.5231,2.3902,0;-.2218,4.644,0;-4.3236,11.0339,0;-6.9239,11.0414,0;-4.3268,9.5293,0;-6.9293,9.5369,0;-3.4728,6.5172,0;-4.7753,4.2665,0;-6.0732,6.5222,0;-.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;-6.6194,12.5374,0;-6.6165,13.5374,0;-7.1179,13.0389,0;-4.6165,13.5316,0;-4.6194,12.5316,0;-4.1179,13.0301,0;-5.6165,13.5345,0;.8674,-.9976,0;-6.0655,8.0254,0;-6.5162,4.2664,0;
Duplicates	CHEMBL5198160_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198160_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198160_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198160_p0.sdf