CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191247_p7 (2533545)

Formula C₂₄H₂₅N₄O₃

MW 417.49

InChIKey SBSZNLVHEZNSOS-NPFBJUNLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 4.0742

PSA 112.27

MR 129.512

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.63746

PM7_Total_Energy_ev -4909.21729

PM7_Electronic_Energy_ev -40434.1297

PM7_Dipole_Debye 32.88313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.353

PM7_LUMO_Energy_ev -4.145

PM7_COSMO_Area_square_ang 442.72

PM7_COSMO_Volue_cubic_ang 497.52

PM7_Electron_Affinity_ev 4.145

PM7_Ionization_Energy_ev 9.353

PM7_Energy_Gap_ev 5.208

PM7_Global_Hardness_ev 2.604

PM7_Global_Softness_ev 0.38402457757296465

PM7_Chemical_Potential_ev -6.749

PM7_Electronigativity_ev 6.749

PM7_Back_Donation_Energy_ev -0.651

PM7_Electrophilicity_ev 8.745967933947773

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

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

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

InChI 1/C24H24N4O3/c25-20-5-7-21(8-6-20)27-23(30)19-13-18(14-22(29)15-19)16-1-3-17(4-2-16)24(31)28-11-9-26-10-12-28/h1-8,13-15,26,29H,9-12,25H2,(H,27,30)/p+1/fC24H25N4O3/h26-27H/q+1

InChI_3D 1S/C24H24N4O3/c25-20-5-7-21(8-6-20)27-23(30)19-13-18(14-22(29)15-19)16-1-3-17(4-2-16)24(31)28-11-9-26-10-12-28/h1-8,13-15,26,29H,9-12,25H2,(H,27,30)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,21,22,23,24,9,10,11,12,14,13,15,16,17,18,20,19,27,25,28,26,31,30,29/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10s12;s3d4;s9d11;s5d6;s7d8;d10s11;s14;s15;;;s21;s22;s21s22;s19s23s24;s16;s17s20;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s27;s28;s31;s25;/rC:-2.3921,-3.3829,0;-1.5246,-4.8854,0;-1.5216,-2.8803,0;-.6541,-4.3828,0;-8.4589,-2.8626,0;-9.3308,-4.3626,0;-7.5899,-3.3677,0;-8.4617,-4.8677,0;-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;-9.325,-3.3626,0;-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;.8674,.5075,0;.8674,-1.5027,0;-10.1895,-2.8601,0;-6.7223,-4.8754,0;1.7334,-3.0027,0;-5.8519,-3.3779,0;-4.1264,-7.3945,0;-2.8255,-3.1335,0;-1.5253,-5.3854,0;-1.5231,-2.3803,0;-.2218,-4.6341,0;-8.4582,-2.3626,0;-9.7649,-4.6107,0;-7.1569,-3.1177,0;-8.4646,-5.3677,0;-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;.5453,.8899,0;-10.6233,-3.1088,0;-10.1881,-2.3601,0;-6.7237,-5.3754,0;-3.6937,-7.6452,0;1.1895,.8899,0;

Duplicates CHEMBL5191247_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191247_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191247_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191247_p7.sdf

Formula	C₂₄H₂₅N₄O₃
MW	417.49
InChIKey	SBSZNLVHEZNSOS-NPFBJUNLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	4.0742
PSA	112.27
MR	129.512
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.63746
PM7_Total_Energy_ev	-4909.21729
PM7_Electronic_Energy_ev	-40434.1297
PM7_Dipole_Debye	32.88313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.353
PM7_LUMO_Energy_ev	-4.145
PM7_COSMO_Area_square_ang	442.72
PM7_COSMO_Volue_cubic_ang	497.52
PM7_Electron_Affinity_ev	4.145
PM7_Ionization_Energy_ev	9.353
PM7_Energy_Gap_ev	5.208
PM7_Global_Hardness_ev	2.604
PM7_Global_Softness_ev	0.38402457757296465
PM7_Chemical_Potential_ev	-6.749
PM7_Electronigativity_ev	6.749
PM7_Back_Donation_Energy_ev	-0.651
PM7_Electrophilicity_ev	8.745967933947773
OPENEYE_Name	~{N}-(4-aminophenyl)-3-hydroxy-5-[4-(piperazin-4-ium-1-carbonyl)phenyl]benzamide
SMILES	c1cc(ccc1c2cc(cc(c2)O)C(=O)Nc3ccc(cc3)N)C(=O)N4CC[NH2+]CC4
Canonical_SMILES	Oc1cc(cc(c1)C(=O)Nc1ccc(cc1)N)c1ccc(cc1)C(=O)N1CC[NH2+]CC1
InChI	1/C24H24N4O3/c25-20-5-7-21(8-6-20)27-23(30)19-13-18(14-22(29)15-19)16-1-3-17(4-2-16)24(31)28-11-9-26-10-12-28/h1-8,13-15,26,29H,9-12,25H2,(H,27,30)/p+1/fC24H25N4O3/h26-27H/q+1
InChI_3D	1S/C24H24N4O3/c25-20-5-7-21(8-6-20)27-23(30)19-13-18(14-22(29)15-19)16-1-3-17(4-2-16)24(31)28-11-9-26-10-12-28/h1-8,13-15,26,29H,9-12,25H2,(H,27,30)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,21,22,23,24,9,10,11,12,14,13,15,16,17,18,20,19,27,25,28,26,31,30,29/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10s12;s3d4;s9d11;s5d6;s7d8;d10s11;s14;s15;;;s21;s22;s21s22;s19s23s24;s16;s17s20;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s27;s28;s31;s25;/rC:-2.3921,-3.3829,0;-1.5246,-4.8854,0;-1.5216,-2.8803,0;-.6541,-4.3828,0;-8.4589,-2.8626,0;-9.3308,-4.3626,0;-7.5899,-3.3677,0;-8.4617,-4.8677,0;-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;-9.325,-3.3626,0;-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;.8674,.5075,0;.8674,-1.5027,0;-10.1895,-2.8601,0;-6.7223,-4.8754,0;1.7334,-3.0027,0;-5.8519,-3.3779,0;-4.1264,-7.3945,0;-2.8255,-3.1335,0;-1.5253,-5.3854,0;-1.5231,-2.3803,0;-.2218,-4.6341,0;-8.4582,-2.3626,0;-9.7649,-4.6107,0;-7.1569,-3.1177,0;-8.4646,-5.3677,0;-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;.5453,.8899,0;-10.6233,-3.1088,0;-10.1881,-2.3601,0;-6.7237,-5.3754,0;-3.6937,-7.6452,0;1.1895,.8899,0;
Duplicates	CHEMBL5191247_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191247_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191247_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191247_p7.sdf