CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185972 (2527792)

Formula C₂₉H₂₅N₅O₂

MW 475.55

InChIKey RJWVHOZYKPENFD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 4.688

PSA 84

MR 142.406

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.75859

PM7_Total_Energy_ev -5418.60833

PM7_Electronic_Energy_ev -50353.65029

PM7_Dipole_Debye 4.56616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.503

PM7_LUMO_Energy_ev -1.234

PM7_COSMO_Area_square_ang 465.64

PM7_COSMO_Volue_cubic_ang 569.92

PM7_Electron_Affinity_ev 1.234

PM7_Ionization_Energy_ev 8.503

PM7_Energy_Gap_ev 7.269

PM7_Global_Hardness_ev 3.6345

PM7_Global_Softness_ev 0.27514100976750583

PM7_Chemical_Potential_ev -4.8685

PM7_Electronigativity_ev 4.8685

PM7_Back_Donation_Energy_ev -0.908625

PM7_Electrophilicity_ev 3.260736311734764

OPENEYE_Name [4-[3-(1~{H}-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]-morpholino-methanone

SMILES c1ccc(cc1)c2c(nnc(n2)Cc3c[nH]c4c3cccc4)c5ccc(cc5)C(=O)N6CCOCC6

Canonical_SMILES O=C(c1ccc(cc1)c1nnc(nc1c1ccccc1)Cc1c[nH]c2c1cccc2)N1CCOCC1

InChI 1/C29H25N5O2/c35-29(34-14-16-36-17-15-34)22-12-10-21(11-13-22)28-27(20-6-2-1-3-7-20)31-26(32-33-28)18-23-19-30-25-9-5-4-8-24(23)25/h1-13,19,30H,14-18H2

InChI_3D 1S/C29H25N5O2/c35-29(34-14-16-36-17-15-34)22-12-10-21(11-13-22)28-27(20-6-2-1-3-7-20)31-26(32-33-28)18-23-19-30-25-9-5-4-8-24(23)25/h1-13,19,30H,14-18H2

AuxInfo 1/0/N:1,3,4,2,5,7,8,6,13,9,10,11,12,25,26,27,28,29,14,16,17,18,19,15,20,23,21,22,24,33,30,32,31,34,35,36/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;;d6;d7s8;s9d10;s11d12;d14s15;d13s15;s16;s17d21;;s18;;;s25;s26;s19s23;s21d23;s22;s23d31;s14s20;s24s25s26;d24;s27s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;/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;5.4219,-8.6427,0;7.0647,-8.0983,0;6.7113,-9.797,0;8.0488,-8.3031,0;7.6955,-10.0017,0;3.0028,-1.2636,0;4.2896,-2.424,0;2.9465,-3.9199,0;2.6402,-2.9626,0;2.6938,1.3169,0;6.4009,-8.8463,0;4.756,-9.3887,0;8.3692,-9.2558,0;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;6.639,-7.8361,0;7.2495,-7.6338,0;6.6956,-10.2967,0;6.2164,-9.8678,0;8.0631,-7.8033,0;8.5434,-8.2294,0;8.1196,-10.2665,0;7.5093,-10.4657,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;

Duplicates CHEMBL5185972

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185972.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185972.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185972.sdf

Formula	C₂₉H₂₅N₅O₂
MW	475.55
InChIKey	RJWVHOZYKPENFD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	4.688
PSA	84
MR	142.406
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.75859
PM7_Total_Energy_ev	-5418.60833
PM7_Electronic_Energy_ev	-50353.65029
PM7_Dipole_Debye	4.56616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.503
PM7_LUMO_Energy_ev	-1.234
PM7_COSMO_Area_square_ang	465.64
PM7_COSMO_Volue_cubic_ang	569.92
PM7_Electron_Affinity_ev	1.234
PM7_Ionization_Energy_ev	8.503
PM7_Energy_Gap_ev	7.269
PM7_Global_Hardness_ev	3.6345
PM7_Global_Softness_ev	0.27514100976750583
PM7_Chemical_Potential_ev	-4.8685
PM7_Electronigativity_ev	4.8685
PM7_Back_Donation_Energy_ev	-0.908625
PM7_Electrophilicity_ev	3.260736311734764
OPENEYE_Name	[4-[3-(1~{H}-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]-morpholino-methanone
SMILES	c1ccc(cc1)c2c(nnc(n2)Cc3c[nH]c4c3cccc4)c5ccc(cc5)C(=O)N6CCOCC6
Canonical_SMILES	O=C(c1ccc(cc1)c1nnc(nc1c1ccccc1)Cc1c[nH]c2c1cccc2)N1CCOCC1
InChI	1/C29H25N5O2/c35-29(34-14-16-36-17-15-34)22-12-10-21(11-13-22)28-27(20-6-2-1-3-7-20)31-26(32-33-28)18-23-19-30-25-9-5-4-8-24(23)25/h1-13,19,30H,14-18H2
InChI_3D	1S/C29H25N5O2/c35-29(34-14-16-36-17-15-34)22-12-10-21(11-13-22)28-27(20-6-2-1-3-7-20)31-26(32-33-28)18-23-19-30-25-9-5-4-8-24(23)25/h1-13,19,30H,14-18H2
AuxInfo	1/0/N:1,3,4,2,5,7,8,6,13,9,10,11,12,25,26,27,28,29,14,16,17,18,19,15,20,23,21,22,24,33,30,32,31,34,35,36/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;;d6;d7s8;s9d10;s11d12;d14s15;d13s15;s16;s17d21;;s18;;;s25;s26;s19s23;s21d23;s22;s23d31;s14s20;s24s25s26;d24;s27s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;/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;5.4219,-8.6427,0;7.0647,-8.0983,0;6.7113,-9.797,0;8.0488,-8.3031,0;7.6955,-10.0017,0;3.0028,-1.2636,0;4.2896,-2.424,0;2.9465,-3.9199,0;2.6402,-2.9626,0;2.6938,1.3169,0;6.4009,-8.8463,0;4.756,-9.3887,0;8.3692,-9.2558,0;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;6.639,-7.8361,0;7.2495,-7.6338,0;6.6956,-10.2967,0;6.2164,-9.8678,0;8.0631,-7.8033,0;8.5434,-8.2294,0;8.1196,-10.2665,0;7.5093,-10.4657,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;
Duplicates	CHEMBL5185972
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185972.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185972.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185972.sdf