CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193911_p7 (2536468)

Formula C₂₂H₂₆N₃O

MW 348.47

InChIKey ZXWVKIBFYOVNCI-GCFZCELUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 3.216

PSA 61.67

MR 106.527

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.55913

PM7_Total_Energy_ev -3900.56083

PM7_Electronic_Energy_ev -32327.91066

PM7_Dipole_Debye 21.24534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.47

PM7_LUMO_Energy_ev -3.879

PM7_COSMO_Area_square_ang 393.02

PM7_COSMO_Volue_cubic_ang 450.14

PM7_Electron_Affinity_ev 3.879

PM7_Ionization_Energy_ev 10.47

PM7_Energy_Gap_ev 6.591

PM7_Global_Hardness_ev 3.2955

PM7_Global_Softness_ev 0.30344409042633896

PM7_Chemical_Potential_ev -7.1745

PM7_Electronigativity_ev 7.1745

PM7_Back_Donation_Energy_ev -0.823875

PM7_Electrophilicity_ev 7.8096571461083295

OPENEYE_Name [4-[[(1-benzyl-2,5-dimethyl-pyrrole-3-carbonyl)amino]methyl]phenyl]methylammonium

SMILES c1ccc(cc1)Cn2c(cc(c2C)C(=O)NCc3ccc(cc3)C[NH3+])C

Canonical_SMILES [NH3+]Cc1ccc(cc1)CNC(=O)c1cc(n(c1C)Cc1ccccc1)C

InChI 1/C22H25N3O/c1-16-12-21(17(2)25(16)15-20-6-4-3-5-7-20)22(26)24-14-19-10-8-18(13-23)9-11-19/h3-12H,13-15,23H2,1-2H3,(H,24,26)/p+1/fC22H26N3O/h23-24H/q+1

InChI_3D 1S/C22H25N3O/c1-16-12-21(17(2)25(16)15-20-6-4-3-5-7-20)22(26)24-14-19-10-8-18(13-23)9-11-19/h3-12H,13-15,23H2,1-2H3,(H,24,26)/p+1

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,7,8,9,10,21,22,20,15,16,13,14,12,11,17,24,25,23,26/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;s10;d4s5;s6d7;s8d9;d10;d11;s11;s15;s16;s12;s13;s14;s15s16s20;s21;s17s22;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s24;/rC:.4947,5.553,0;1.3629,5.0568,0;-.3721,5.0542,0;1.3645,4.0516,0;-.3705,4.049,0;3.9443,-4.0582,0;2.5394,-5.0763,0;3.3544,-3.2443,0;1.9496,-4.2624,0;;1.0015,0,0;.4977,3.5426,0;3.5338,-4.9701,0;2.3541,-3.3422,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;.4993,2.5426,0;4.1206,-5.7798,0;1.7673,-2.5325,0;.5008,1.5426,0;4.7074,-6.5896,0;1.1805,-1.7228,0;2.583,-.7064,0;.4939,6.053,0;1.7952,5.3081,0;-.8051,5.3041,0;1.7986,3.8036,0;-.8039,3.7996,0;4.4417,-4.0073,0;2.3362,-5.5331,0;3.5597,-2.7883,0;1.4524,-4.3155,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;.9993,2.5434,0;-.0007,2.5418,0;3.7158,-6.0732,0;4.5255,-5.4864,0;2.1721,-2.2391,0;1.3624,-2.8259,0;4.3026,-6.883,0;5.1123,-6.2961,0;.6831,-1.7744,0;5.0008,-6.9944,0;

Duplicates CHEMBL5193911_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193911_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193911_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193911_p7.sdf

Formula	C₂₂H₂₆N₃O
MW	348.47
InChIKey	ZXWVKIBFYOVNCI-GCFZCELUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	3.216
PSA	61.67
MR	106.527
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.55913
PM7_Total_Energy_ev	-3900.56083
PM7_Electronic_Energy_ev	-32327.91066
PM7_Dipole_Debye	21.24534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.47
PM7_LUMO_Energy_ev	-3.879
PM7_COSMO_Area_square_ang	393.02
PM7_COSMO_Volue_cubic_ang	450.14
PM7_Electron_Affinity_ev	3.879
PM7_Ionization_Energy_ev	10.47
PM7_Energy_Gap_ev	6.591
PM7_Global_Hardness_ev	3.2955
PM7_Global_Softness_ev	0.30344409042633896
PM7_Chemical_Potential_ev	-7.1745
PM7_Electronigativity_ev	7.1745
PM7_Back_Donation_Energy_ev	-0.823875
PM7_Electrophilicity_ev	7.8096571461083295
OPENEYE_Name	[4-[[(1-benzyl-2,5-dimethyl-pyrrole-3-carbonyl)amino]methyl]phenyl]methylammonium
SMILES	c1ccc(cc1)Cn2c(cc(c2C)C(=O)NCc3ccc(cc3)C[NH3+])C
Canonical_SMILES	[NH3+]Cc1ccc(cc1)CNC(=O)c1cc(n(c1C)Cc1ccccc1)C
InChI	1/C22H25N3O/c1-16-12-21(17(2)25(16)15-20-6-4-3-5-7-20)22(26)24-14-19-10-8-18(13-23)9-11-19/h3-12H,13-15,23H2,1-2H3,(H,24,26)/p+1/fC22H26N3O/h23-24H/q+1
InChI_3D	1S/C22H25N3O/c1-16-12-21(17(2)25(16)15-20-6-4-3-5-7-20)22(26)24-14-19-10-8-18(13-23)9-11-19/h3-12H,13-15,23H2,1-2H3,(H,24,26)/p+1
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,7,8,9,10,21,22,20,15,16,13,14,12,11,17,24,25,23,26/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;s10;d4s5;s6d7;s8d9;d10;d11;s11;s15;s16;s12;s13;s14;s15s16s20;s21;s17s22;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s24;/rC:.4947,5.553,0;1.3629,5.0568,0;-.3721,5.0542,0;1.3645,4.0516,0;-.3705,4.049,0;3.9443,-4.0582,0;2.5394,-5.0763,0;3.3544,-3.2443,0;1.9496,-4.2624,0;;1.0015,0,0;.4977,3.5426,0;3.5338,-4.9701,0;2.3541,-3.3422,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;.4993,2.5426,0;4.1206,-5.7798,0;1.7673,-2.5325,0;.5008,1.5426,0;4.7074,-6.5896,0;1.1805,-1.7228,0;2.583,-.7064,0;.4939,6.053,0;1.7952,5.3081,0;-.8051,5.3041,0;1.7986,3.8036,0;-.8039,3.7996,0;4.4417,-4.0073,0;2.3362,-5.5331,0;3.5597,-2.7883,0;1.4524,-4.3155,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;.9993,2.5434,0;-.0007,2.5418,0;3.7158,-6.0732,0;4.5255,-5.4864,0;2.1721,-2.2391,0;1.3624,-2.8259,0;4.3026,-6.883,0;5.1123,-6.2961,0;.6831,-1.7744,0;5.0008,-6.9944,0;
Duplicates	CHEMBL5193911_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193911_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193911_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193911_p7.sdf