CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183461 (98272)

Formula C₁₇H₁₆N₆

MW 304.35

InChIKey DAZONCQAIYYVKR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 2.0993

PSA 49.62

MR 94.646

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 207.85336

PM7_Total_Energy_ev -3415.97187

PM7_Electronic_Energy_ev -26646.72647

PM7_Dipole_Debye 4.42508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.124

PM7_LUMO_Energy_ev -0.943

PM7_COSMO_Area_square_ang 319.87

PM7_COSMO_Volue_cubic_ang 368.52

PM7_Electron_Affinity_ev 0.943

PM7_Ionization_Energy_ev 9.124

PM7_Energy_Gap_ev 8.181

PM7_Global_Hardness_ev 4.0905

PM7_Global_Softness_ev 0.2444688913335778

PM7_Chemical_Potential_ev -5.0335

PM7_Electronigativity_ev 5.0335

PM7_Back_Donation_Energy_ev -1.022625

PM7_Electrophilicity_ev 3.0969468585747464

OPENEYE_Name 2,4-bis(aziridin-1-yl)-6-(1-phenylpyrrol-2-yl)-1,3,5-triazine

SMILES c1ccc(cc1)n2cccc2c3nc(nc(n3)N4CC4)N5CC5

Canonical_SMILES c1ccc(cc1)n1cccc1c1nc(nc(n1)N1CC1)N1CC1

InChI 1/C17H16N6/c1-2-5-13(6-3-1)23-8-4-7-14(23)15-18-16(21-9-10-21)20-17(19-15)22-11-12-22/h1-8H,9-12H2

InChI_3D 1S/C17H16N6/c1-2-5-13(6-3-1)23-8-4-7-14(23)15-18-16(21-9-10-21)20-17(19-15)22-11-12-22/h1-8H,9-12H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,14,15,16,17,9,10,11,12,13,18,19,20,22,23,21/E:(2,3)(5,6)(9,10,11,12)(16,17)(18,19)(21,22)/rA:39nCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;s10;;;;s14;;s16;d11s12;s11d13;d12s13;s8s9s10;s12s14s15;s13s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;/rC:1.8032,4.0287,0;2.0197,3.0524,0;.8512,4.3349,0;-2.4551,.8296,0;1.2767,2.3754,0;.1082,3.6579,0;-1.7817,.0883,0;-1.9566,1.6965,0;.3171,2.6747,0;-.8675,.4974,0;;.8675,-1.5027,0;1.735,0,0;.3675,-3.3709,0;1.3675,-3.3709,0;3.6044,.4956,0;3.1069,1.3631,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.9765,1.4961,0;.8675,-2.5027,0;2.6025,.4974,0;2.1728,4.3654,0;2.4964,2.9014,0;.7451,4.8235,0;-2.9522,.7759,0;1.3849,1.8873,0;-.3678,3.811,0;-1.8841,-.4011,0;-2.1621,2.1523,0;.2809,-3.8633,0;-.1025,-3.2002,0;1.8375,-3.2002,0;1.4541,-3.8633,0;4.0747,.6654,0;3.6901,.003,0;2.7251,1.6859,0;3.491,1.6832,0;

Duplicates ChEBI183461

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183461.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183461.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183461.sdf

Formula	C₁₇H₁₆N₆
MW	304.35
InChIKey	DAZONCQAIYYVKR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	2.0993
PSA	49.62
MR	94.646
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	207.85336
PM7_Total_Energy_ev	-3415.97187
PM7_Electronic_Energy_ev	-26646.72647
PM7_Dipole_Debye	4.42508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.124
PM7_LUMO_Energy_ev	-0.943
PM7_COSMO_Area_square_ang	319.87
PM7_COSMO_Volue_cubic_ang	368.52
PM7_Electron_Affinity_ev	0.943
PM7_Ionization_Energy_ev	9.124
PM7_Energy_Gap_ev	8.181
PM7_Global_Hardness_ev	4.0905
PM7_Global_Softness_ev	0.2444688913335778
PM7_Chemical_Potential_ev	-5.0335
PM7_Electronigativity_ev	5.0335
PM7_Back_Donation_Energy_ev	-1.022625
PM7_Electrophilicity_ev	3.0969468585747464
OPENEYE_Name	2,4-bis(aziridin-1-yl)-6-(1-phenylpyrrol-2-yl)-1,3,5-triazine
SMILES	c1ccc(cc1)n2cccc2c3nc(nc(n3)N4CC4)N5CC5
Canonical_SMILES	c1ccc(cc1)n1cccc1c1nc(nc(n1)N1CC1)N1CC1
InChI	1/C17H16N6/c1-2-5-13(6-3-1)23-8-4-7-14(23)15-18-16(21-9-10-21)20-17(19-15)22-11-12-22/h1-8H,9-12H2
InChI_3D	1S/C17H16N6/c1-2-5-13(6-3-1)23-8-4-7-14(23)15-18-16(21-9-10-21)20-17(19-15)22-11-12-22/h1-8H,9-12H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,14,15,16,17,9,10,11,12,13,18,19,20,22,23,21/E:(2,3)(5,6)(9,10,11,12)(16,17)(18,19)(21,22)/rA:39nCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;s10;;;;s14;;s16;d11s12;s11d13;d12s13;s8s9s10;s12s14s15;s13s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;/rC:1.8032,4.0287,0;2.0197,3.0524,0;.8512,4.3349,0;-2.4551,.8296,0;1.2767,2.3754,0;.1082,3.6579,0;-1.7817,.0883,0;-1.9566,1.6965,0;.3171,2.6747,0;-.8675,.4974,0;;.8675,-1.5027,0;1.735,0,0;.3675,-3.3709,0;1.3675,-3.3709,0;3.6044,.4956,0;3.1069,1.3631,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.9765,1.4961,0;.8675,-2.5027,0;2.6025,.4974,0;2.1728,4.3654,0;2.4964,2.9014,0;.7451,4.8235,0;-2.9522,.7759,0;1.3849,1.8873,0;-.3678,3.811,0;-1.8841,-.4011,0;-2.1621,2.1523,0;.2809,-3.8633,0;-.1025,-3.2002,0;1.8375,-3.2002,0;1.4541,-3.8633,0;4.0747,.6654,0;3.6901,.003,0;2.7251,1.6859,0;3.491,1.6832,0;
Duplicates	ChEBI183461
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183461.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183461.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183461.sdf