CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194910_p7 (2537566)

Formula C₂₆H₂₈N₃O₃

MW 430.53

InChIKey JPBMVMLGSJYPMV-IKLCMUPANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 4.4732

PSA 86.25

MR 134.88

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.50655

PM7_Total_Energy_ev -5009.41167

PM7_Electronic_Energy_ev -42360.61939

PM7_Dipole_Debye 34.84558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.117

PM7_LUMO_Energy_ev -4.158

PM7_COSMO_Area_square_ang 466.88

PM7_COSMO_Volue_cubic_ang 525.91

PM7_Electron_Affinity_ev 4.158

PM7_Ionization_Energy_ev 10.117

PM7_Energy_Gap_ev 5.959

PM7_Global_Hardness_ev 2.9795

PM7_Global_Softness_ev 0.33562678301728477

PM7_Chemical_Potential_ev -7.1375

PM7_Electronigativity_ev 7.1375

PM7_Back_Donation_Energy_ev -0.744875

PM7_Electrophilicity_ev 8.549069684510824

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

SMILES c1cc(ccc1c2cc(cc(c2)O)C(=O)Nc3ccc(cc3)CC)C(=O)N4CC[NH2+]CC4

Canonical_SMILES CCc1ccc(cc1)NC(=O)c1cc(O)cc(c1)c1ccc(cc1)C(=O)N1CC[NH2+]CC1

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)/p+1/fC26H28N3O3/h27-28H/q+1

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)/p+1

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:60nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-2.3921,-3.3829,0;-1.5246,-4.8854,0;-1.5216,-2.8803,0;-.6541,-4.3828,0;-4.1074,-10.3996,0;-5.8424,-10.4046,0;-4.1103,-9.3944,0;-5.8453,-9.3994,0;-3.2567,-5.8829,0;-4.1265,-4.3816,0;-4.9918,-5.8854,0;-2.3892,-4.3829,0;-3.2552,-4.8829,0;-.6481,-3.3777,0;-4.1205,-6.3867,0;-4.9735,-10.8996,0;-4.9793,-8.8892,0;-4.9992,-4.8803,0;.8674,-2.5027,0;-4.1176,-7.3867,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-4.9677,-12.8996,0;-4.9706,-11.8996,0;.8674,.5075,0;.8674,-1.5027,0;-4.9822,-7.8892,0;1.7334,-3.0027,0;-3.2502,-7.8842,0;-5.8659,-4.3815,0;-2.8255,-3.1335,0;-1.5253,-5.3854,0;-1.5231,-2.3803,0;-.2218,-4.6341,0;-3.674,-10.649,0;-6.2743,-10.6565,0;-3.6773,-9.1444,0;-6.2798,-9.152,0;-2.8233,-6.1323,0;-4.1257,-3.8816,0;-5.4237,-6.1373,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;-5.4677,-12.9011,0;-4.4677,-12.8981,0;-4.9662,-13.3996,0;-5.4706,-11.9011,0;-4.4706,-11.8982,0;.5453,.8899,0;-5.416,-7.6405,0;-5.8667,-3.8815,0;1.1895,.8899,0;

Duplicates CHEMBL5194910_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194910_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194910_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194910_p7.sdf

Formula	C₂₆H₂₈N₃O₃
MW	430.53
InChIKey	JPBMVMLGSJYPMV-IKLCMUPANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	4.4732
PSA	86.25
MR	134.88
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.50655
PM7_Total_Energy_ev	-5009.41167
PM7_Electronic_Energy_ev	-42360.61939
PM7_Dipole_Debye	34.84558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.117
PM7_LUMO_Energy_ev	-4.158
PM7_COSMO_Area_square_ang	466.88
PM7_COSMO_Volue_cubic_ang	525.91
PM7_Electron_Affinity_ev	4.158
PM7_Ionization_Energy_ev	10.117
PM7_Energy_Gap_ev	5.959
PM7_Global_Hardness_ev	2.9795
PM7_Global_Softness_ev	0.33562678301728477
PM7_Chemical_Potential_ev	-7.1375
PM7_Electronigativity_ev	7.1375
PM7_Back_Donation_Energy_ev	-0.744875
PM7_Electrophilicity_ev	8.549069684510824
OPENEYE_Name	~{N}-(4-ethylphenyl)-3-hydroxy-5-[4-(piperazin-4-ium-1-carbonyl)phenyl]benzamide
SMILES	c1cc(ccc1c2cc(cc(c2)O)C(=O)Nc3ccc(cc3)CC)C(=O)N4CC[NH2+]CC4
Canonical_SMILES	CCc1ccc(cc1)NC(=O)c1cc(O)cc(c1)c1ccc(cc1)C(=O)N1CC[NH2+]CC1
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)/p+1/fC26H28N3O3/h27-28H/q+1
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)/p+1
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:60nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-2.3921,-3.3829,0;-1.5246,-4.8854,0;-1.5216,-2.8803,0;-.6541,-4.3828,0;-4.1074,-10.3996,0;-5.8424,-10.4046,0;-4.1103,-9.3944,0;-5.8453,-9.3994,0;-3.2567,-5.8829,0;-4.1265,-4.3816,0;-4.9918,-5.8854,0;-2.3892,-4.3829,0;-3.2552,-4.8829,0;-.6481,-3.3777,0;-4.1205,-6.3867,0;-4.9735,-10.8996,0;-4.9793,-8.8892,0;-4.9992,-4.8803,0;.8674,-2.5027,0;-4.1176,-7.3867,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-4.9677,-12.8996,0;-4.9706,-11.8996,0;.8674,.5075,0;.8674,-1.5027,0;-4.9822,-7.8892,0;1.7334,-3.0027,0;-3.2502,-7.8842,0;-5.8659,-4.3815,0;-2.8255,-3.1335,0;-1.5253,-5.3854,0;-1.5231,-2.3803,0;-.2218,-4.6341,0;-3.674,-10.649,0;-6.2743,-10.6565,0;-3.6773,-9.1444,0;-6.2798,-9.152,0;-2.8233,-6.1323,0;-4.1257,-3.8816,0;-5.4237,-6.1373,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;-5.4677,-12.9011,0;-4.4677,-12.8981,0;-4.9662,-13.3996,0;-5.4706,-11.9011,0;-4.4706,-11.8982,0;.5453,.8899,0;-5.416,-7.6405,0;-5.8667,-3.8815,0;1.1895,.8899,0;
Duplicates	CHEMBL5194910_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194910_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194910_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194910_p7.sdf