CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194910_p0 (2537565)

Formula C₂₆H₂₇N₃O₃

MW 429.52

InChIKey JPBMVMLGSJYPMV-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

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 3.06

logP 4.259

PSA 81.67

MR 133.917

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.74666

PM7_Total_Energy_ev -5002.47747

PM7_Electronic_Energy_ev -41917.07693

PM7_Dipole_Debye 3.56581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.816

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 463

PM7_COSMO_Volue_cubic_ang 519.26

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 8.816

PM7_Energy_Gap_ev 7.913

PM7_Global_Hardness_ev 3.9565

PM7_Global_Softness_ev 0.2527486414760521

PM7_Chemical_Potential_ev -4.8595

PM7_Electronigativity_ev 4.8595

PM7_Back_Donation_Energy_ev -0.989125

PM7_Electrophilicity_ev 2.9842967584986733

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

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

Canonical_SMILES CCc1ccc(cc1)NC(=O)c1cc(O)cc(c1)c1ccc(cc1)C(=O)N1CCNCC1

InChI 1/C26H27N3O3/c1-2-18-3-9-23(10-4-18)28-25(31)22-15-21(16-24(30)17-22)19-5-7-20(8-6-19)26(32)29-13-11-27-12-14-29/h3-10,15-17,27,30H,2,11-14H2,1H3,(H,28,31)/f/h28H

InChI_3D 1S/C26H27N3O3/c1-2-18-3-9-23(10-4-18)28-25(31)22-15-21(16-24(30)17-22)19-5-7-20(8-6-19)26(32)29-13-11-27-12-14-29/h3-10,15-17,27,30H,2,11-14H2,1H3,(H,28,31)

AuxInfo 1/1/N:25,26,5,6,1,2,3,4,7,8,21,22,23,24,9,10,11,16,12,14,13,15,17,18,20,19,27,29,28,32,31,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10s12;s3d4;s9d11;s5d6;s7d8;d10s11;s14;s15;;;s21;s22;;s16s25;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;s27;s29;s32;/rC:-2.3921,3.3928,0;-1.5246,4.8953,0;-1.5216,2.8902,0;-.6541,4.3927,0;-4.1074,10.4095,0;-5.8424,10.4145,0;-4.1103,9.4043,0;-5.8453,9.4093,0;-3.2567,5.8928,0;-4.1265,4.3915,0;-4.9918,5.8953,0;-2.3892,4.3928,0;-3.2552,4.8928,0;-.6481,3.3876,0;-4.1205,6.3966,0;-4.9735,10.9095,0;-4.9793,8.8991,0;-4.9992,4.8902,0;.8674,2.5126,0;-4.1176,7.3966,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.9677,12.9095,0;-4.9706,11.9095,0;.8674,-.4976,0;.8674,1.5126,0;-4.9822,7.8991,0;1.7334,3.0126,0;-3.2502,7.8941,0;-5.8659,4.3914,0;-2.8255,3.1434,0;-1.5253,5.3953,0;-1.5231,2.3902,0;-.2218,4.644,0;-3.674,10.6589,0;-6.2743,10.6664,0;-3.6773,9.1543,0;-6.2798,9.1619,0;-2.8233,6.1422,0;-4.1257,3.8915,0;-5.4237,6.1472,0;-.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;-5.4677,12.911,0;-4.4677,12.908,0;-4.9662,13.4095,0;-5.4706,11.911,0;-4.4706,11.9081,0;.8674,-.9976,0;-5.4159,7.6504,0;-5.8667,3.8914,0;

Duplicates CHEMBL5194910_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194910_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194910_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194910_p0.sdf

Formula	C₂₆H₂₇N₃O₃
MW	429.52
InChIKey	JPBMVMLGSJYPMV-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
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	3.06
logP	4.259
PSA	81.67
MR	133.917
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.74666
PM7_Total_Energy_ev	-5002.47747
PM7_Electronic_Energy_ev	-41917.07693
PM7_Dipole_Debye	3.56581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.816
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	463
PM7_COSMO_Volue_cubic_ang	519.26
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	8.816
PM7_Energy_Gap_ev	7.913
PM7_Global_Hardness_ev	3.9565
PM7_Global_Softness_ev	0.2527486414760521
PM7_Chemical_Potential_ev	-4.8595
PM7_Electronigativity_ev	4.8595
PM7_Back_Donation_Energy_ev	-0.989125
PM7_Electrophilicity_ev	2.9842967584986733
OPENEYE_Name	~{N}-(4-ethylphenyl)-3-hydroxy-5-[4-(piperazine-1-carbonyl)phenyl]benzamide
SMILES	c1cc(ccc1c2cc(cc(c2)O)C(=O)Nc3ccc(cc3)CC)C(=O)N4CCNCC4
Canonical_SMILES	CCc1ccc(cc1)NC(=O)c1cc(O)cc(c1)c1ccc(cc1)C(=O)N1CCNCC1
InChI	1/C26H27N3O3/c1-2-18-3-9-23(10-4-18)28-25(31)22-15-21(16-24(30)17-22)19-5-7-20(8-6-19)26(32)29-13-11-27-12-14-29/h3-10,15-17,27,30H,2,11-14H2,1H3,(H,28,31)/f/h28H
InChI_3D	1S/C26H27N3O3/c1-2-18-3-9-23(10-4-18)28-25(31)22-15-21(16-24(30)17-22)19-5-7-20(8-6-19)26(32)29-13-11-27-12-14-29/h3-10,15-17,27,30H,2,11-14H2,1H3,(H,28,31)
AuxInfo	1/1/N:25,26,5,6,1,2,3,4,7,8,21,22,23,24,9,10,11,16,12,14,13,15,17,18,20,19,27,29,28,32,31,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10s12;s3d4;s9d11;s5d6;s7d8;d10s11;s14;s15;;;s21;s22;;s16s25;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;s27;s29;s32;/rC:-2.3921,3.3928,0;-1.5246,4.8953,0;-1.5216,2.8902,0;-.6541,4.3927,0;-4.1074,10.4095,0;-5.8424,10.4145,0;-4.1103,9.4043,0;-5.8453,9.4093,0;-3.2567,5.8928,0;-4.1265,4.3915,0;-4.9918,5.8953,0;-2.3892,4.3928,0;-3.2552,4.8928,0;-.6481,3.3876,0;-4.1205,6.3966,0;-4.9735,10.9095,0;-4.9793,8.8991,0;-4.9992,4.8902,0;.8674,2.5126,0;-4.1176,7.3966,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.9677,12.9095,0;-4.9706,11.9095,0;.8674,-.4976,0;.8674,1.5126,0;-4.9822,7.8991,0;1.7334,3.0126,0;-3.2502,7.8941,0;-5.8659,4.3914,0;-2.8255,3.1434,0;-1.5253,5.3953,0;-1.5231,2.3902,0;-.2218,4.644,0;-3.674,10.6589,0;-6.2743,10.6664,0;-3.6773,9.1543,0;-6.2798,9.1619,0;-2.8233,6.1422,0;-4.1257,3.8915,0;-5.4237,6.1472,0;-.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;-5.4677,12.911,0;-4.4677,12.908,0;-4.9662,13.4095,0;-5.4706,11.911,0;-4.4706,11.9081,0;.8674,-.9976,0;-5.4159,7.6504,0;-5.8667,3.8914,0;
Duplicates	CHEMBL5194910_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194910_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194910_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194910_p0.sdf