CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188700_p0 (2530691)

Formula C₂₉H₂₈N₆O

MW 476.58

InChIKey ROCCFOYKKFLWPK-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 4.96

PSA 86.8

MR 142.322

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.21872

PM7_Total_Energy_ev -5350.21789

PM7_Electronic_Energy_ev -49341.30842

PM7_Dipole_Debye 3.1454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.423

PM7_LUMO_Energy_ev -1.205

PM7_COSMO_Area_square_ang 500.47

PM7_COSMO_Volue_cubic_ang 580.88

PM7_Electron_Affinity_ev 1.205

PM7_Ionization_Energy_ev 8.423

PM7_Energy_Gap_ev 7.218

PM7_Global_Hardness_ev 3.609

PM7_Global_Softness_ev 0.2770850651149903

PM7_Chemical_Potential_ev -4.814

PM7_Electronigativity_ev 4.814

PM7_Back_Donation_Energy_ev -0.90225

PM7_Electrophilicity_ev 3.210667220836797

OPENEYE_Name ~{N}-[2-(dimethylamino)ethyl]-4-[3-(1~{H}-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]benzamide

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

Canonical_SMILES CN(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)/f/h30H

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)

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:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.424,-6.6983,0;;1.401,-6.9119,0;.1151,-5.7472,0;0,1.0058,0;.868,-.4978,0;2.0758,-6.1669,0;.7899,-5.0021,0;5.214,-5.2835,0;3.5616,-5.8123,0;5.5204,-6.2409,0;3.8679,-6.7697,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.7737,-5.2082,0;4.2362,-5.0741,0;4.8489,-6.9888,0;2.6938,-.3125,0;1.736,1.0058,0;2.9485,-3.9112,0;3.9314,-4.1217,0;3.3117,-2.2146,0;5.1537,-7.9412,0;8.0225,-11.223,0;6.3728,-11.7509,0;3.0028,-1.2636,0;6.4357,-9.1059,0;6.7405,-10.0584,0;2.6436,-2.9587,0;4.6095,-3.3797,0;4.2947,-2.4251,0;2.6938,1.3169,0;6.1309,-8.1535,0;7.0452,-11.0108,0;4.4813,-8.6814,0;.0884,-7.0689,0;-.4327,-.2506,0;1.5534,-7.3881,0;-.3739,-5.6425,0;-.4337,1.2545,0;.8677,-.9978,0;2.5642,-6.2737,0;.6354,-4.5266,0;5.5497,-4.9129,0;3.0731,-5.7055,0;6.0093,-6.3456,0;3.5306,-7.1388,0;.868,2.0138,0;3.7858,.5023,0;8.1286,-10.7344,0;7.9163,-11.7116,0;8.5111,-11.3292,0;6.7429,-12.0872,0;6.0027,-11.4147,0;6.0366,-12.121,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.9595,-9.2583,0;6.9119,-8.9535,0;7.2167,-9.906,0;6.2642,-10.2107,0;2.8483,1.7924,0;6.4671,-7.7834,0;

Duplicates CHEMBL5188700_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188700_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188700_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188700_p0.sdf

Formula	C₂₉H₂₈N₆O
MW	476.58
InChIKey	ROCCFOYKKFLWPK-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	4.96
PSA	86.8
MR	142.322
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.21872
PM7_Total_Energy_ev	-5350.21789
PM7_Electronic_Energy_ev	-49341.30842
PM7_Dipole_Debye	3.1454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.423
PM7_LUMO_Energy_ev	-1.205
PM7_COSMO_Area_square_ang	500.47
PM7_COSMO_Volue_cubic_ang	580.88
PM7_Electron_Affinity_ev	1.205
PM7_Ionization_Energy_ev	8.423
PM7_Energy_Gap_ev	7.218
PM7_Global_Hardness_ev	3.609
PM7_Global_Softness_ev	0.2770850651149903
PM7_Chemical_Potential_ev	-4.814
PM7_Electronigativity_ev	4.814
PM7_Back_Donation_Energy_ev	-0.90225
PM7_Electrophilicity_ev	3.210667220836797
OPENEYE_Name	~{N}-[2-(dimethylamino)ethyl]-4-[3-(1~{H}-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]benzamide
SMILES	c1ccc(cc1)c2c(nnc(n2)Cc3c[nH]c4c3cccc4)c5ccc(cc5)C(=O)NCCN(C)C
Canonical_SMILES	CN(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)/f/h30H
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)
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:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.424,-6.6983,0;;1.401,-6.9119,0;.1151,-5.7472,0;0,1.0058,0;.868,-.4978,0;2.0758,-6.1669,0;.7899,-5.0021,0;5.214,-5.2835,0;3.5616,-5.8123,0;5.5204,-6.2409,0;3.8679,-6.7697,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.7737,-5.2082,0;4.2362,-5.0741,0;4.8489,-6.9888,0;2.6938,-.3125,0;1.736,1.0058,0;2.9485,-3.9112,0;3.9314,-4.1217,0;3.3117,-2.2146,0;5.1537,-7.9412,0;8.0225,-11.223,0;6.3728,-11.7509,0;3.0028,-1.2636,0;6.4357,-9.1059,0;6.7405,-10.0584,0;2.6436,-2.9587,0;4.6095,-3.3797,0;4.2947,-2.4251,0;2.6938,1.3169,0;6.1309,-8.1535,0;7.0452,-11.0108,0;4.4813,-8.6814,0;.0884,-7.0689,0;-.4327,-.2506,0;1.5534,-7.3881,0;-.3739,-5.6425,0;-.4337,1.2545,0;.8677,-.9978,0;2.5642,-6.2737,0;.6354,-4.5266,0;5.5497,-4.9129,0;3.0731,-5.7055,0;6.0093,-6.3456,0;3.5306,-7.1388,0;.868,2.0138,0;3.7858,.5023,0;8.1286,-10.7344,0;7.9163,-11.7116,0;8.5111,-11.3292,0;6.7429,-12.0872,0;6.0027,-11.4147,0;6.0366,-12.121,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.9595,-9.2583,0;6.9119,-8.9535,0;7.2167,-9.906,0;6.2642,-10.2107,0;2.8483,1.7924,0;6.4671,-7.7834,0;
Duplicates	CHEMBL5188700_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188700_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188700_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188700_p0.sdf