CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192752_p7 (2535182)

Formula C₂₀H₂₃N₄O

MW 335.43

InChIKey XXMRAUUBVWCCGO-TUBSZTBANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 1.7538

PSA 53.43

MR 103.494

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 187.55945

PM7_Total_Energy_ev -3799.6265

PM7_Electronic_Energy_ev -30946.6924

PM7_Dipole_Debye 13.17556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.738

PM7_LUMO_Energy_ev -3.481

PM7_COSMO_Area_square_ang 363.6

PM7_COSMO_Volue_cubic_ang 421.59

PM7_Electron_Affinity_ev 3.481

PM7_Ionization_Energy_ev 10.738

PM7_Energy_Gap_ev 7.257

PM7_Global_Hardness_ev 3.6285

PM7_Global_Softness_ev 0.27559597629874605

PM7_Chemical_Potential_ev -7.1095

PM7_Electronigativity_ev 7.1095

PM7_Back_Donation_Energy_ev -0.907125

PM7_Electrophilicity_ev 6.9649979674796745

OPENEYE_Name 2-[[(~{E})-3-(1~{H}-indol-3-yl)prop-2-enoyl]-(2-pyridyl)amino]ethyl-dimethyl-ammonium

SMILES c1ccc2c(c1)c(c[nH]2)C=CC(=O)N(c3ccccn3)CC[NH+](C)C

Canonical_SMILES C[NH+](CCN(c1ccccn1)C(=O)/C=C/c1c[nH]c2c1cccc2)C

InChI 1/C20H22N4O/c1-23(2)13-14-24(19-9-5-6-12-21-19)20(25)11-10-16-15-22-18-8-4-3-7-17(16)18/h3-12,15,22H,13-14H2,1-2H3/p+1/fC20H23N4O/h23H/q+1

InChI_3D 1S/C20H22N4O/c1-23(2)13-14-24(19-9-5-6-12-21-19)20(25)11-10-16-15-22-18-8-4-3-7-17(16)18/h3-12,15,22H,13-14H2,1-2H3/p+1/b11-10+

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,14,15,8,20,19,9,11,10,12,13,16,21,22,24,23,25/E:(1,2)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d9s10;d6s10;d7;s11;w14;s15;;;;s19;d8s13;s9s12;s13s16s19;s17s18s20;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s24;/rC:;0,1.0058,0;7.589,-1.3563,0;7.2856,-.4034,0;.868,-.4978,0;.868,1.5138,0;6.9198,-2.0994,0;6.303,-.1915,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.9372,-1.8875,0;3.0028,-1.2636,0;3.9809,-1.4715,0;4.2899,-2.4226,0;5.2439,-5.7927,0;6.5039,-6.4349,0;5.577,-3.5816,0;5.886,-4.5327,0;5.6238,-.9324,0;2.6938,1.3169,0;5.268,-2.6306,0;6.1949,-5.4838,0;3.6207,-3.1657,0;-.4327,-.2506,0;-.4337,1.2545,0;8.0778,-1.4617,0;7.6218,-.0333,0;.8677,-.9978,0;.868,2.0138,0;7.0736,-2.5752,0;6.1513,.285,0;3.7858,.5023,0;2.6682,-1.6351,0;4.3155,-1.1,0;5.0894,-5.3172,0;5.3983,-6.2683,0;4.7683,-5.9472,0;6.0284,-6.5893,0;6.9794,-6.2804,0;6.6584,-6.9104,0;5.1014,-3.7361,0;6.0525,-3.4271,0;5.4104,-4.6872,0;6.3615,-4.3782,0;2.8483,1.7924,0;6.6705,-5.3293,0;

Duplicates CHEMBL5192752_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192752_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192752_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192752_p7.sdf

Formula	C₂₀H₂₃N₄O
MW	335.43
InChIKey	XXMRAUUBVWCCGO-TUBSZTBANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	1.7538
PSA	53.43
MR	103.494
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	187.55945
PM7_Total_Energy_ev	-3799.6265
PM7_Electronic_Energy_ev	-30946.6924
PM7_Dipole_Debye	13.17556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.738
PM7_LUMO_Energy_ev	-3.481
PM7_COSMO_Area_square_ang	363.6
PM7_COSMO_Volue_cubic_ang	421.59
PM7_Electron_Affinity_ev	3.481
PM7_Ionization_Energy_ev	10.738
PM7_Energy_Gap_ev	7.257
PM7_Global_Hardness_ev	3.6285
PM7_Global_Softness_ev	0.27559597629874605
PM7_Chemical_Potential_ev	-7.1095
PM7_Electronigativity_ev	7.1095
PM7_Back_Donation_Energy_ev	-0.907125
PM7_Electrophilicity_ev	6.9649979674796745
OPENEYE_Name	2-[[(~{E})-3-(1~{H}-indol-3-yl)prop-2-enoyl]-(2-pyridyl)amino]ethyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)C=CC(=O)N(c3ccccn3)CC[NH+](C)C
Canonical_SMILES	C[NH+](CCN(c1ccccn1)C(=O)/C=C/c1c[nH]c2c1cccc2)C
InChI	1/C20H22N4O/c1-23(2)13-14-24(19-9-5-6-12-21-19)20(25)11-10-16-15-22-18-8-4-3-7-17(16)18/h3-12,15,22H,13-14H2,1-2H3/p+1/fC20H23N4O/h23H/q+1
InChI_3D	1S/C20H22N4O/c1-23(2)13-14-24(19-9-5-6-12-21-19)20(25)11-10-16-15-22-18-8-4-3-7-17(16)18/h3-12,15,22H,13-14H2,1-2H3/p+1/b11-10+
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,14,15,8,20,19,9,11,10,12,13,16,21,22,24,23,25/E:(1,2)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d9s10;d6s10;d7;s11;w14;s15;;;;s19;d8s13;s9s12;s13s16s19;s17s18s20;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s24;/rC:;0,1.0058,0;7.589,-1.3563,0;7.2856,-.4034,0;.868,-.4978,0;.868,1.5138,0;6.9198,-2.0994,0;6.303,-.1915,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.9372,-1.8875,0;3.0028,-1.2636,0;3.9809,-1.4715,0;4.2899,-2.4226,0;5.2439,-5.7927,0;6.5039,-6.4349,0;5.577,-3.5816,0;5.886,-4.5327,0;5.6238,-.9324,0;2.6938,1.3169,0;5.268,-2.6306,0;6.1949,-5.4838,0;3.6207,-3.1657,0;-.4327,-.2506,0;-.4337,1.2545,0;8.0778,-1.4617,0;7.6218,-.0333,0;.8677,-.9978,0;.868,2.0138,0;7.0736,-2.5752,0;6.1513,.285,0;3.7858,.5023,0;2.6682,-1.6351,0;4.3155,-1.1,0;5.0894,-5.3172,0;5.3983,-6.2683,0;4.7683,-5.9472,0;6.0284,-6.5893,0;6.9794,-6.2804,0;6.6584,-6.9104,0;5.1014,-3.7361,0;6.0525,-3.4271,0;5.4104,-4.6872,0;6.3615,-4.3782,0;2.8483,1.7924,0;6.6705,-5.3293,0;
Duplicates	CHEMBL5192752_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192752_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192752_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192752_p7.sdf