CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188700_p7 (2530692)

Formula C₂₉H₂₉N₆O

MW 477.59

InChIKey ROCCFOYKKFLWPK-OLZKJIENNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 3.5429

PSA 88

MR 143.58

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 260.5607

PM7_Total_Energy_ev -5357.40171

PM7_Electronic_Energy_ev -50045.52909

PM7_Dipole_Debye 37.38917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.561

PM7_LUMO_Energy_ev -3.842

PM7_COSMO_Area_square_ang 497.74

PM7_COSMO_Volue_cubic_ang 582.39

PM7_Electron_Affinity_ev 3.842

PM7_Ionization_Energy_ev 9.561

PM7_Energy_Gap_ev 5.719

PM7_Global_Hardness_ev 2.8595

PM7_Global_Softness_ev 0.34971148802238156

PM7_Chemical_Potential_ev -6.7015

PM7_Electronigativity_ev 6.7015

PM7_Back_Donation_Energy_ev -0.714875

PM7_Electrophilicity_ev 7.852789342542403

OPENEYE_Name 2-[[4-[3-(1~{H}-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]benzoyl]amino]ethyl-dimethyl-ammonium

SMILES c1ccc(cc1)c2c(nnc(n2)Cc3c[nH]c4c3cccc4)c5ccc(cc5)C(=O)NCC[NH+](C)C

Canonical_SMILES C[NH+](CCNC(=O)c1ccc(cc1)c1nnc(nc1c1ccccc1)Cc1c[nH]c2c1cccc2)C

InChI 1/C29H28N6O/c1-35(2)17-16-30-29(36)22-14-12-21(13-15-22)28-27(20-8-4-3-5-9-20)32-26(33-34-28)18-23-19-31-25-11-7-6-10-24(23)25/h3-15,19,31H,16-18H2,1-2H3,(H,30,36)/p+1/fC29H29N6O/h30,35H/q+1

InChI_3D 1S/C29H28N6O/c1-35(2)17-16-30-29(36)22-14-12-21(13-15-22)28-27(20-8-4-3-5-9-20)32-26(33-34-28)18-23-19-31-25-11-7-6-10-24(23)25/h3-15,19,31H,16-18H2,1-2H3,(H,30,36)/p+1

AuxInfo 1/1/N:25,26,1,3,4,2,5,7,8,6,13,9,10,11,12,28,29,27,14,16,17,18,19,15,20,23,21,22,24,34,33,30,32,31,35,36/E:(1,2)(4,5)(8,9)(12,13)(14,15)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;;d6;d7s8;s9d10;s11d12;d14s15;d13s15;s16;s17d21;;s18;;;s19s23;;s28;s21d23;s22;s23d31;s14s20;s24s28;s25s26s29;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;s35;/rC:8.2832,-4.1451,0;;7.6183,-4.8921,0;7.9742,-3.194,0;0,1.0058,0;.868,-.4978,0;6.6345,-4.6859,0;6.9904,-2.9878,0;5.224,-5.2722,0;3.5762,-5.8156,0;5.5388,-6.2269,0;3.891,-6.7702,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;6.3155,-3.7327,0;4.2443,-5.0714,0;4.8739,-6.9807,0;2.6938,-.3125,0;1.736,1.0058,0;4.6027,-3.3738,0;3.9312,-4.1217,0;3.3117,-2.2146,0;5.187,-7.9304,0;8.0552,-10.67,0;7.4187,-11.9329,0;3.0028,-1.2636,0;6.4792,-9.0838,0;6.7924,-10.0335,0;4.2896,-2.424,0;2.9465,-3.9199,0;2.6402,-2.9626,0;2.6938,1.3169,0;6.1661,-8.1341,0;7.1055,-10.9832,0;4.5211,-8.6765,0;8.7725,-4.2477,0;-.4327,-.2506,0;7.7749,-5.367,0;8.3082,-2.822,0;-.4337,1.2545,0;.8677,-.9978,0;6.3021,-5.0594,0;6.8359,-2.5123,0;5.5564,-4.8987,0;3.0869,-5.713,0;6.0286,-6.3273,0;3.557,-7.1423,0;.868,2.0138,0;3.7858,.5023,0;8.2118,-11.1449,0;7.8987,-10.1952,0;8.5301,-10.5134,0;7.8935,-11.7763,0;6.9438,-12.0895,0;7.5753,-12.4077,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.0044,-9.2403,0;6.9541,-8.9272,0;7.2672,-9.8769,0;6.3175,-10.19,0;2.8483,1.7924,0;6.499,-7.761,0;6.6307,-11.1398,0;

Duplicates CHEMBL5188700_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188700_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188700_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188700_p7.sdf

Formula	C₂₉H₂₉N₆O
MW	477.59
InChIKey	ROCCFOYKKFLWPK-OLZKJIENNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	3.5429
PSA	88
MR	143.58
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	260.5607
PM7_Total_Energy_ev	-5357.40171
PM7_Electronic_Energy_ev	-50045.52909
PM7_Dipole_Debye	37.38917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.561
PM7_LUMO_Energy_ev	-3.842
PM7_COSMO_Area_square_ang	497.74
PM7_COSMO_Volue_cubic_ang	582.39
PM7_Electron_Affinity_ev	3.842
PM7_Ionization_Energy_ev	9.561
PM7_Energy_Gap_ev	5.719
PM7_Global_Hardness_ev	2.8595
PM7_Global_Softness_ev	0.34971148802238156
PM7_Chemical_Potential_ev	-6.7015
PM7_Electronigativity_ev	6.7015
PM7_Back_Donation_Energy_ev	-0.714875
PM7_Electrophilicity_ev	7.852789342542403
OPENEYE_Name	2-[[4-[3-(1~{H}-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]benzoyl]amino]ethyl-dimethyl-ammonium
SMILES	c1ccc(cc1)c2c(nnc(n2)Cc3c[nH]c4c3cccc4)c5ccc(cc5)C(=O)NCC[NH+](C)C
Canonical_SMILES	C[NH+](CCNC(=O)c1ccc(cc1)c1nnc(nc1c1ccccc1)Cc1c[nH]c2c1cccc2)C
InChI	1/C29H28N6O/c1-35(2)17-16-30-29(36)22-14-12-21(13-15-22)28-27(20-8-4-3-5-9-20)32-26(33-34-28)18-23-19-31-25-11-7-6-10-24(23)25/h3-15,19,31H,16-18H2,1-2H3,(H,30,36)/p+1/fC29H29N6O/h30,35H/q+1
InChI_3D	1S/C29H28N6O/c1-35(2)17-16-30-29(36)22-14-12-21(13-15-22)28-27(20-8-4-3-5-9-20)32-26(33-34-28)18-23-19-31-25-11-7-6-10-24(23)25/h3-15,19,31H,16-18H2,1-2H3,(H,30,36)/p+1
AuxInfo	1/1/N:25,26,1,3,4,2,5,7,8,6,13,9,10,11,12,28,29,27,14,16,17,18,19,15,20,23,21,22,24,34,33,30,32,31,35,36/E:(1,2)(4,5)(8,9)(12,13)(14,15)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;;d6;d7s8;s9d10;s11d12;d14s15;d13s15;s16;s17d21;;s18;;;s19s23;;s28;s21d23;s22;s23d31;s14s20;s24s28;s25s26s29;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;s35;/rC:8.2832,-4.1451,0;;7.6183,-4.8921,0;7.9742,-3.194,0;0,1.0058,0;.868,-.4978,0;6.6345,-4.6859,0;6.9904,-2.9878,0;5.224,-5.2722,0;3.5762,-5.8156,0;5.5388,-6.2269,0;3.891,-6.7702,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;6.3155,-3.7327,0;4.2443,-5.0714,0;4.8739,-6.9807,0;2.6938,-.3125,0;1.736,1.0058,0;4.6027,-3.3738,0;3.9312,-4.1217,0;3.3117,-2.2146,0;5.187,-7.9304,0;8.0552,-10.67,0;7.4187,-11.9329,0;3.0028,-1.2636,0;6.4792,-9.0838,0;6.7924,-10.0335,0;4.2896,-2.424,0;2.9465,-3.9199,0;2.6402,-2.9626,0;2.6938,1.3169,0;6.1661,-8.1341,0;7.1055,-10.9832,0;4.5211,-8.6765,0;8.7725,-4.2477,0;-.4327,-.2506,0;7.7749,-5.367,0;8.3082,-2.822,0;-.4337,1.2545,0;.8677,-.9978,0;6.3021,-5.0594,0;6.8359,-2.5123,0;5.5564,-4.8987,0;3.0869,-5.713,0;6.0286,-6.3273,0;3.557,-7.1423,0;.868,2.0138,0;3.7858,.5023,0;8.2118,-11.1449,0;7.8987,-10.1952,0;8.5301,-10.5134,0;7.8935,-11.7763,0;6.9438,-12.0895,0;7.5753,-12.4077,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.0044,-9.2403,0;6.9541,-8.9272,0;7.2672,-9.8769,0;6.3175,-10.19,0;2.8483,1.7924,0;6.499,-7.761,0;6.6307,-11.1398,0;
Duplicates	CHEMBL5188700_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188700_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188700_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188700_p7.sdf