CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186138_p7 (2527967)

Formula C₂₇H₃₀N₃O₃

MW 444.55

InChIKey BDKKXFUWEZDXHE-UXPOLSHCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 1

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 3.29

logP 4.836

PSA 86.25

MR 140.005

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.00076

PM7_Total_Energy_ev -5159.48671

PM7_Electronic_Energy_ev -45657.58245

PM7_Dipole_Debye 34.97331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.938

PM7_LUMO_Energy_ev -4.156

PM7_COSMO_Area_square_ang 477

PM7_COSMO_Volue_cubic_ang 548.91

PM7_Electron_Affinity_ev 4.156

PM7_Ionization_Energy_ev 9.938

PM7_Energy_Gap_ev 5.782

PM7_Global_Hardness_ev 2.891

PM7_Global_Softness_ev 0.3459010722933241

PM7_Chemical_Potential_ev -7.047

PM7_Electronigativity_ev 7.047

PM7_Back_Donation_Energy_ev -0.72275

PM7_Electrophilicity_ev 8.588759771705293

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

SMILES c1cc(ccc1c2cc(cc(c2)O)C(=O)Nc3c(cc(cc3C)C)C)C(=O)N4CC[NH2+]CC4

Canonical_SMILES Oc1cc(cc(c1)C(=O)Nc1c(C)cc(cc1C)C)c1ccc(cc1)C(=O)N1CC[NH2+]CC1

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)/p+1/fC27H30N3O3/h28-29H/q+1

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)/p+1

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:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-2.3921,-3.3829,0;-1.5246,-4.8854,0;-1.5216,-2.8803,0;-.6541,-4.3828,0;-4.122,-4.3841,0;-3.2567,-5.8881,0;-4.9917,-5.8856,0;-9.1088,-2.4882,0;-8.237,-.9882,0;-2.3892,-4.3829,0;-3.2552,-4.8829,0;-.6481,-3.3777,0;-4.9902,-4.8804,0;-9.103,-1.4882,0;-8.2398,-2.9934,0;-7.3679,-1.4933,0;-7.3649,-2.4985,0;-4.1249,-6.3945,0;.8674,-2.5027,0;-5.8548,-4.3779,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-9.9676,-.9857,0;-8.2456,-3.9934,0;-6.5019,-.9933,0;.8674,.5075,0;.8674,-1.5027,0;-5.8519,-3.3779,0;1.7334,-3.0027,0;-6.7223,-4.8754,0;-4.1264,-7.3945,0;-2.8255,-3.1335,0;-1.5253,-5.3854,0;-1.5231,-2.3803,0;-.2218,-4.6341,0;-4.1213,-3.8841,0;-2.8233,-6.1375,0;-5.4258,-6.1337,0;-9.5429,-2.7364,0;-8.2362,-.4882,0;-.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;-9.7163,-.5534,0;-10.2189,-1.418,0;-10.3999,-.7345,0;-8.7456,-3.9904,0;-7.7456,-3.9963,0;-8.2485,-4.4933,0;-6.2519,-1.4263,0;-6.7519,-.5603,0;-6.0689,-.7433,0;.5453,.8899,0;-5.4182,-3.1291,0;-3.6937,-7.6452,0;1.1895,.8899,0;

Duplicates CHEMBL5186138_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186138_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186138_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186138_p7.sdf

Formula	C₂₇H₃₀N₃O₃
MW	444.55
InChIKey	BDKKXFUWEZDXHE-UXPOLSHCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	1
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	3.29
logP	4.836
PSA	86.25
MR	140.005
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.00076
PM7_Total_Energy_ev	-5159.48671
PM7_Electronic_Energy_ev	-45657.58245
PM7_Dipole_Debye	34.97331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.938
PM7_LUMO_Energy_ev	-4.156
PM7_COSMO_Area_square_ang	477
PM7_COSMO_Volue_cubic_ang	548.91
PM7_Electron_Affinity_ev	4.156
PM7_Ionization_Energy_ev	9.938
PM7_Energy_Gap_ev	5.782
PM7_Global_Hardness_ev	2.891
PM7_Global_Softness_ev	0.3459010722933241
PM7_Chemical_Potential_ev	-7.047
PM7_Electronigativity_ev	7.047
PM7_Back_Donation_Energy_ev	-0.72275
PM7_Electrophilicity_ev	8.588759771705293
OPENEYE_Name	3-hydroxy-5-[4-(piperazin-4-ium-1-carbonyl)phenyl]-~{N}-(2,4,6-trimethylphenyl)benzamide
SMILES	c1cc(ccc1c2cc(cc(c2)O)C(=O)Nc3c(cc(cc3C)C)C)C(=O)N4CC[NH2+]CC4
Canonical_SMILES	Oc1cc(cc(c1)C(=O)Nc1c(C)cc(cc1C)C)c1ccc(cc1)C(=O)N1CC[NH2+]CC1
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)/p+1/fC27H30N3O3/h28-29H/q+1
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)/p+1
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:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-2.3921,-3.3829,0;-1.5246,-4.8854,0;-1.5216,-2.8803,0;-.6541,-4.3828,0;-4.122,-4.3841,0;-3.2567,-5.8881,0;-4.9917,-5.8856,0;-9.1088,-2.4882,0;-8.237,-.9882,0;-2.3892,-4.3829,0;-3.2552,-4.8829,0;-.6481,-3.3777,0;-4.9902,-4.8804,0;-9.103,-1.4882,0;-8.2398,-2.9934,0;-7.3679,-1.4933,0;-7.3649,-2.4985,0;-4.1249,-6.3945,0;.8674,-2.5027,0;-5.8548,-4.3779,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-9.9676,-.9857,0;-8.2456,-3.9934,0;-6.5019,-.9933,0;.8674,.5075,0;.8674,-1.5027,0;-5.8519,-3.3779,0;1.7334,-3.0027,0;-6.7223,-4.8754,0;-4.1264,-7.3945,0;-2.8255,-3.1335,0;-1.5253,-5.3854,0;-1.5231,-2.3803,0;-.2218,-4.6341,0;-4.1213,-3.8841,0;-2.8233,-6.1375,0;-5.4258,-6.1337,0;-9.5429,-2.7364,0;-8.2362,-.4882,0;-.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;-9.7163,-.5534,0;-10.2189,-1.418,0;-10.3999,-.7345,0;-8.7456,-3.9904,0;-7.7456,-3.9963,0;-8.2485,-4.4933,0;-6.2519,-1.4263,0;-6.7519,-.5603,0;-6.0689,-.7433,0;.5453,.8899,0;-5.4182,-3.1291,0;-3.6937,-7.6452,0;1.1895,.8899,0;
Duplicates	CHEMBL5186138_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186138_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186138_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186138_p7.sdf