CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196596_p7 (2539404)

Formula C₂₅H₂₆N₃O₃

MW 416.5

InChIKey AUDUNYBNHZBJCT-FTZUDUKWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

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 2.7

logP 4.2192

PSA 86.25

MR 130.073

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.60515

PM7_Total_Energy_ev -4859.49788

PM7_Electronic_Energy_ev -40468.52442

PM7_Dipole_Debye 34.00448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.267

PM7_LUMO_Energy_ev -4.164

PM7_COSMO_Area_square_ang 448.28

PM7_COSMO_Volue_cubic_ang 504.58

PM7_Electron_Affinity_ev 4.164

PM7_Ionization_Energy_ev 10.267

PM7_Energy_Gap_ev 6.103

PM7_Global_Hardness_ev 3.0515

PM7_Global_Softness_ev 0.3277076847452073

PM7_Chemical_Potential_ev -7.2155

PM7_Electronigativity_ev 7.2155

PM7_Back_Donation_Energy_ev -0.762875

PM7_Electrophilicity_ev 8.530794732098968

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

SMILES c1cc(cc(c1)NC(=O)c2cc(cc(c2)O)c3ccc(cc3)C(=O)N4CC[NH2+]CC4)C

Canonical_SMILES Oc1cc(cc(c1)C(=O)Nc1cccc(c1)C)c1ccc(cc1)C(=O)N1CC[NH2+]CC1

InChI 1/C25H25N3O3/c1-17-3-2-4-22(13-17)27-24(30)21-14-20(15-23(29)16-21)18-5-7-19(8-6-18)25(31)28-11-9-26-10-12-28/h2-8,13-16,26,29H,9-12H2,1H3,(H,27,30)/p+1/fC25H26N3O3/h26-27H/q+1

InChI_3D 1S/C25H25N3O3/c1-17-3-2-4-22(13-17)27-24(30)21-14-20(15-23(29)16-21)18-5-7-19(8-6-18)25(31)28-11-9-26-10-12-28/h2-8,13-16,26,29H,9-12H2,1H3,(H,27,30)/p+1

AuxInfo 1/1/N:25,1,6,7,2,3,4,5,21,22,23,24,11,8,9,10,16,12,14,13,15,17,18,20,19,26,28,27,31,30,29/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;;;s2d3;d8s9s12;s4d5;s8d10;s6d11;d7s11;d9s10;s14;s15;;;s21;s22;s16;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;s28;s31;s26;/rC:-8.4589,-2.8626,0;-2.3921,-3.3829,0;-1.5246,-4.8854,0;-1.5216,-2.8803,0;-.6541,-4.3828,0;-9.325,-3.3626,0;-7.5899,-3.3677,0;-4.122,-4.3841,0;-3.2567,-5.8881,0;-4.9917,-5.8856,0;-8.4617,-4.8677,0;-2.3892,-4.3829,0;-3.2552,-4.8829,0;-.6481,-3.3777,0;-4.9902,-4.8804,0;-9.3308,-4.3626,0;-7.5868,-4.3728,0;-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;-10.199,-4.8588,0;.8674,.5075,0;.8674,-1.5027,0;-6.7223,-4.8754,0;1.7334,-3.0027,0;-5.8519,-3.3779,0;-4.1264,-7.3945,0;-8.4582,-2.3626,0;-2.8255,-3.1335,0;-1.5253,-5.3854,0;-1.5231,-2.3803,0;-.2218,-4.6341,0;-9.7573,-3.1113,0;-7.1569,-3.1177,0;-4.1213,-3.8841,0;-2.8233,-6.1375,0;-5.4258,-6.1337,0;-8.4646,-5.3677,0;-.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;-9.9509,-5.2929,0;-10.4471,-4.4247,0;-10.6331,-5.1069,0;.5453,.8899,0;-6.7237,-5.3754,0;-3.6937,-7.6452,0;1.1895,.8899,0;

Duplicates CHEMBL5196596_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196596_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196596_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196596_p7.sdf

Formula	C₂₅H₂₆N₃O₃
MW	416.5
InChIKey	AUDUNYBNHZBJCT-FTZUDUKWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
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	2.7
logP	4.2192
PSA	86.25
MR	130.073
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.60515
PM7_Total_Energy_ev	-4859.49788
PM7_Electronic_Energy_ev	-40468.52442
PM7_Dipole_Debye	34.00448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.267
PM7_LUMO_Energy_ev	-4.164
PM7_COSMO_Area_square_ang	448.28
PM7_COSMO_Volue_cubic_ang	504.58
PM7_Electron_Affinity_ev	4.164
PM7_Ionization_Energy_ev	10.267
PM7_Energy_Gap_ev	6.103
PM7_Global_Hardness_ev	3.0515
PM7_Global_Softness_ev	0.3277076847452073
PM7_Chemical_Potential_ev	-7.2155
PM7_Electronigativity_ev	7.2155
PM7_Back_Donation_Energy_ev	-0.762875
PM7_Electrophilicity_ev	8.530794732098968
OPENEYE_Name	3-hydroxy-~{N}-(m-tolyl)-5-[4-(piperazin-4-ium-1-carbonyl)phenyl]benzamide
SMILES	c1cc(cc(c1)NC(=O)c2cc(cc(c2)O)c3ccc(cc3)C(=O)N4CC[NH2+]CC4)C
Canonical_SMILES	Oc1cc(cc(c1)C(=O)Nc1cccc(c1)C)c1ccc(cc1)C(=O)N1CC[NH2+]CC1
InChI	1/C25H25N3O3/c1-17-3-2-4-22(13-17)27-24(30)21-14-20(15-23(29)16-21)18-5-7-19(8-6-18)25(31)28-11-9-26-10-12-28/h2-8,13-16,26,29H,9-12H2,1H3,(H,27,30)/p+1/fC25H26N3O3/h26-27H/q+1
InChI_3D	1S/C25H25N3O3/c1-17-3-2-4-22(13-17)27-24(30)21-14-20(15-23(29)16-21)18-5-7-19(8-6-18)25(31)28-11-9-26-10-12-28/h2-8,13-16,26,29H,9-12H2,1H3,(H,27,30)/p+1
AuxInfo	1/1/N:25,1,6,7,2,3,4,5,21,22,23,24,11,8,9,10,16,12,14,13,15,17,18,20,19,26,28,27,31,30,29/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;;;s2d3;d8s9s12;s4d5;s8d10;s6d11;d7s11;d9s10;s14;s15;;;s21;s22;s16;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;s28;s31;s26;/rC:-8.4589,-2.8626,0;-2.3921,-3.3829,0;-1.5246,-4.8854,0;-1.5216,-2.8803,0;-.6541,-4.3828,0;-9.325,-3.3626,0;-7.5899,-3.3677,0;-4.122,-4.3841,0;-3.2567,-5.8881,0;-4.9917,-5.8856,0;-8.4617,-4.8677,0;-2.3892,-4.3829,0;-3.2552,-4.8829,0;-.6481,-3.3777,0;-4.9902,-4.8804,0;-9.3308,-4.3626,0;-7.5868,-4.3728,0;-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;-10.199,-4.8588,0;.8674,.5075,0;.8674,-1.5027,0;-6.7223,-4.8754,0;1.7334,-3.0027,0;-5.8519,-3.3779,0;-4.1264,-7.3945,0;-8.4582,-2.3626,0;-2.8255,-3.1335,0;-1.5253,-5.3854,0;-1.5231,-2.3803,0;-.2218,-4.6341,0;-9.7573,-3.1113,0;-7.1569,-3.1177,0;-4.1213,-3.8841,0;-2.8233,-6.1375,0;-5.4258,-6.1337,0;-8.4646,-5.3677,0;-.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;-9.9509,-5.2929,0;-10.4471,-4.4247,0;-10.6331,-5.1069,0;.5453,.8899,0;-6.7237,-5.3754,0;-3.6937,-7.6452,0;1.1895,.8899,0;
Duplicates	CHEMBL5196596_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196596_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196596_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196596_p7.sdf