CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194096_p7 (2536669)

Formula C₂₆H₂₇N₄O₄

MW 459.52

InChIKey TZYMKWFTPNQPJU-HTUXUBDBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 3.9422

PSA 115.35

MR 139.42

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.38223

PM7_Total_Energy_ev -5477.59283

PM7_Electronic_Energy_ev -46045.25208

PM7_Dipole_Debye 36.42508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.795

PM7_LUMO_Energy_ev -4.154

PM7_COSMO_Area_square_ang 485.41

PM7_COSMO_Volue_cubic_ang 546.26

PM7_Electron_Affinity_ev 4.154

PM7_Ionization_Energy_ev 9.795

PM7_Energy_Gap_ev 5.641

PM7_Global_Hardness_ev 2.8205

PM7_Global_Softness_ev 0.35454706612302783

PM7_Chemical_Potential_ev -6.9745

PM7_Electronigativity_ev 6.9745

PM7_Back_Donation_Energy_ev -0.705125

PM7_Electrophilicity_ev 8.623231740826094

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

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

Canonical_SMILES Oc1cc(cc(c1)c1ccc(cc1)C(=O)N1CC[NH2+]CC1)C(=O)Nc1ccc(cc1)NC(=O)C

InChI 1/C26H26N4O4/c1-17(31)28-22-6-8-23(9-7-22)29-25(33)21-14-20(15-24(32)16-21)18-2-4-19(5-3-18)26(34)30-12-10-27-11-13-30/h2-9,14-16,27,32H,10-13H2,1H3,(H,28,31)(H,29,33)/p+1/fC26H27N4O4/h27-29H/q+1

InChI_3D 1S/C26H26N4O4/c1-17(31)28-22-6-8-23(9-7-22)29-25(33)21-14-20(15-24(32)16-21)18-2-4-19(5-3-18)26(34)30-12-10-27-11-13-30/h2-9,14-16,27,32H,10-13H2,1H3,(H,28,31)(H,29,33)/p+1

AuxInfo 1/1/N:26,1,2,3,4,7,8,5,6,22,23,24,25,9,10,11,21,12,14,13,15,17,16,18,20,19,27,30,29,28,33,34,32,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10s12;s3d4;s9d11;s5d6;s7d8;d10s11;s14;s15;;;;s22;s23;s21;s22s23;s19s24s25;s16s20;s17s21;d19;d20;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s29;s30;s34;s27;/rC:-2.3921,-3.3829,0;-1.5246,-4.8854,0;-1.5216,-2.8803,0;-.6541,-4.3828,0;-7.581,-3.3728,0;-8.4529,-4.8729,0;-8.4501,-2.8677,0;-9.322,-4.3677,0;-4.122,-4.3841,0;-3.2567,-5.8881,0;-4.9917,-5.8856,0;-2.3892,-4.3829,0;-3.2552,-4.8829,0;-.6481,-3.3777,0;-4.9902,-4.8804,0;-7.5868,-4.3728,0;-9.325,-3.3626,0;-4.1249,-6.3945,0;.8674,-2.5027,0;-5.8548,-4.3779,0;-10.8351,-1.4832,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-9.9676,-.9857,0;.8674,.5075,0;.8674,-1.5027,0;-6.7223,-4.8754,0;-10.838,-2.4832,0;1.7334,-3.0027,0;-5.8519,-3.3779,0;-11.6996,-.9807,0;-4.1264,-7.3945,0;-2.8255,-3.1335,0;-1.5253,-5.3854,0;-1.5231,-2.3803,0;-.2218,-4.6341,0;-7.1469,-3.1247,0;-8.4536,-5.3729,0;-8.4472,-2.3677,0;-9.755,-4.6178,0;-4.1213,-3.8841,0;-2.8233,-6.1375,0;-5.4258,-6.1337,0;-.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;-10.2163,-.552,0;-9.7189,-1.4195,0;-9.5339,-.737,0;.5453,.8899,0;-6.7237,-5.3754,0;-11.2717,-2.7319,0;-3.6937,-7.6452,0;1.1895,.8899,0;

Duplicates CHEMBL5194096_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194096_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194096_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194096_p7.sdf

Formula	C₂₆H₂₇N₄O₄
MW	459.52
InChIKey	TZYMKWFTPNQPJU-HTUXUBDBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	3.9422
PSA	115.35
MR	139.42
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.38223
PM7_Total_Energy_ev	-5477.59283
PM7_Electronic_Energy_ev	-46045.25208
PM7_Dipole_Debye	36.42508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.795
PM7_LUMO_Energy_ev	-4.154
PM7_COSMO_Area_square_ang	485.41
PM7_COSMO_Volue_cubic_ang	546.26
PM7_Electron_Affinity_ev	4.154
PM7_Ionization_Energy_ev	9.795
PM7_Energy_Gap_ev	5.641
PM7_Global_Hardness_ev	2.8205
PM7_Global_Softness_ev	0.35454706612302783
PM7_Chemical_Potential_ev	-6.9745
PM7_Electronigativity_ev	6.9745
PM7_Back_Donation_Energy_ev	-0.705125
PM7_Electrophilicity_ev	8.623231740826094
OPENEYE_Name	~{N}-(4-acetamidophenyl)-3-hydroxy-5-[4-(piperazin-4-ium-1-carbonyl)phenyl]benzamide
SMILES	c1cc(ccc1c2cc(cc(c2)O)C(=O)Nc3ccc(cc3)NC(=O)C)C(=O)N4CC[NH2+]CC4
Canonical_SMILES	Oc1cc(cc(c1)c1ccc(cc1)C(=O)N1CC[NH2+]CC1)C(=O)Nc1ccc(cc1)NC(=O)C
InChI	1/C26H26N4O4/c1-17(31)28-22-6-8-23(9-7-22)29-25(33)21-14-20(15-24(32)16-21)18-2-4-19(5-3-18)26(34)30-12-10-27-11-13-30/h2-9,14-16,27,32H,10-13H2,1H3,(H,28,31)(H,29,33)/p+1/fC26H27N4O4/h27-29H/q+1
InChI_3D	1S/C26H26N4O4/c1-17(31)28-22-6-8-23(9-7-22)29-25(33)21-14-20(15-24(32)16-21)18-2-4-19(5-3-18)26(34)30-12-10-27-11-13-30/h2-9,14-16,27,32H,10-13H2,1H3,(H,28,31)(H,29,33)/p+1
AuxInfo	1/1/N:26,1,2,3,4,7,8,5,6,22,23,24,25,9,10,11,21,12,14,13,15,17,16,18,20,19,27,30,29,28,33,34,32,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10s12;s3d4;s9d11;s5d6;s7d8;d10s11;s14;s15;;;;s22;s23;s21;s22s23;s19s24s25;s16s20;s17s21;d19;d20;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s29;s30;s34;s27;/rC:-2.3921,-3.3829,0;-1.5246,-4.8854,0;-1.5216,-2.8803,0;-.6541,-4.3828,0;-7.581,-3.3728,0;-8.4529,-4.8729,0;-8.4501,-2.8677,0;-9.322,-4.3677,0;-4.122,-4.3841,0;-3.2567,-5.8881,0;-4.9917,-5.8856,0;-2.3892,-4.3829,0;-3.2552,-4.8829,0;-.6481,-3.3777,0;-4.9902,-4.8804,0;-7.5868,-4.3728,0;-9.325,-3.3626,0;-4.1249,-6.3945,0;.8674,-2.5027,0;-5.8548,-4.3779,0;-10.8351,-1.4832,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-9.9676,-.9857,0;.8674,.5075,0;.8674,-1.5027,0;-6.7223,-4.8754,0;-10.838,-2.4832,0;1.7334,-3.0027,0;-5.8519,-3.3779,0;-11.6996,-.9807,0;-4.1264,-7.3945,0;-2.8255,-3.1335,0;-1.5253,-5.3854,0;-1.5231,-2.3803,0;-.2218,-4.6341,0;-7.1469,-3.1247,0;-8.4536,-5.3729,0;-8.4472,-2.3677,0;-9.755,-4.6178,0;-4.1213,-3.8841,0;-2.8233,-6.1375,0;-5.4258,-6.1337,0;-.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;-10.2163,-.552,0;-9.7189,-1.4195,0;-9.5339,-.737,0;.5453,.8899,0;-6.7237,-5.3754,0;-11.2717,-2.7319,0;-3.6937,-7.6452,0;1.1895,.8899,0;
Duplicates	CHEMBL5194096_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194096_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194096_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194096_p7.sdf