CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190724 (2532977)

Formula C₂₁H₂₀N₄

MW 328.42

InChIKey ZPQLOIBNJAOMDO-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.4286

PSA 67.59

MR 101.403

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.89895

PM7_Total_Energy_ev -3591.84027

PM7_Electronic_Energy_ev -28840.57536

PM7_Dipole_Debye 3.71486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.385

PM7_LUMO_Energy_ev -0.285

PM7_COSMO_Area_square_ang 360.02

PM7_COSMO_Volue_cubic_ang 402.71

PM7_Electron_Affinity_ev 0.285

PM7_Ionization_Energy_ev 8.385

PM7_Energy_Gap_ev 8.1

PM7_Global_Hardness_ev 4.05

PM7_Global_Softness_ev 0.24691358024691357

PM7_Chemical_Potential_ev -4.335

PM7_Electronigativity_ev 4.335

PM7_Back_Donation_Energy_ev -1.0125

PM7_Electrophilicity_ev 2.320027777777778

OPENEYE_Name 17-(2-cyclopropylethynyl)-3,5,13-triazatetracyclo[10.7.0.0^{2,7}.0^{14,19}]nonadeca-1(12),2,4,6,14(19),15,17-heptaen-4-amine

SMILES C(#CC1CC1)c2ccc3c(c2)c-4c([nH]3)CCCCc5c4nc(nc5)N

Canonical_SMILES Nc1ncc2c(n1)c1c(CCCC2)[nH]c2c1cc(C#CC1CC1)cc2

InChI 1/C21H20N4/c22-21-23-12-15-3-1-2-4-18-19(20(15)25-21)16-11-14(8-7-13-5-6-13)9-10-17(16)24-18/h9-13,24H,1-6H2,(H2,22,23,25)/f/h22H2

InChI_3D 1S/C21H20N4/c22-21-23-12-15-3-1-2-4-18-19(20(15)25-21)16-11-14(8-7-13-5-6-13)9-10-17(16)24-18/h9-13,24H,1-6H2,(H2,22,23,25)

AuxInfo 1/1/N:17,18,15,16,19,20,2,1,3,4,5,6,21,7,10,8,11,13,9,12,14,25,22,24,23/E:(5,6)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s1s3d5;s5;s8;d6;s4d8;s9s10;d9;;s10;s13;s15;s16s17;;s19;s2s19s20;s6d14;d12s14;s11s13;s14;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s25;s25;/rC:-1.0326,2.1532,0;-.2663,1.5107,0;-1.6255,3.7806,0;-2.3918,4.4231,0;-2.7384,2.4534,0;-5.7882,.5744,0;-1.7988,2.7957,0;-3.5047,3.0959,0;-4.4949,2.9563,0;-5.7188,1.572,0;-3.3314,4.0808,0;-4.8201,2.0107,0;-4.9336,3.855,0;-4.0603,.4542,0;-6.6644,1.8972,0;-5.8792,4.1802,0;-7.1031,2.7959,0;-6.7779,3.7415,0;;1,0,0;.5,.8682,0;-4.9589,.0155,0;-3.9909,1.4518,0;-4.2145,4.5499,0;-3.231,-.1047,0;-1.1558,3.9518,0;-2.3052,4.9155,0;-2.825,1.9609,0;-6.2375,.3551,0;-7.1552,1.8017,0;-6.6991,1.3984,0;-5.5998,4.5948,0;-6.2074,4.5574,0;-7.5177,3.0753,0;-7.4803,2.4677,0;-6.8734,4.2323,0;-7.2767,3.7762,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;-4.2843,5.045,0;-3.2657,-.6035,0;-2.7817,.1147,0;

Duplicates CHEMBL5190724

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190724.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190724.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190724.sdf

Formula	C₂₁H₂₀N₄
MW	328.42
InChIKey	ZPQLOIBNJAOMDO-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.4286
PSA	67.59
MR	101.403
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.89895
PM7_Total_Energy_ev	-3591.84027
PM7_Electronic_Energy_ev	-28840.57536
PM7_Dipole_Debye	3.71486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.385
PM7_LUMO_Energy_ev	-0.285
PM7_COSMO_Area_square_ang	360.02
PM7_COSMO_Volue_cubic_ang	402.71
PM7_Electron_Affinity_ev	0.285
PM7_Ionization_Energy_ev	8.385
PM7_Energy_Gap_ev	8.1
PM7_Global_Hardness_ev	4.05
PM7_Global_Softness_ev	0.24691358024691357
PM7_Chemical_Potential_ev	-4.335
PM7_Electronigativity_ev	4.335
PM7_Back_Donation_Energy_ev	-1.0125
PM7_Electrophilicity_ev	2.320027777777778
OPENEYE_Name	17-(2-cyclopropylethynyl)-3,5,13-triazatetracyclo[10.7.0.0^{2,7}.0^{14,19}]nonadeca-1(12),2,4,6,14(19),15,17-heptaen-4-amine
SMILES	C(#CC1CC1)c2ccc3c(c2)c-4c([nH]3)CCCCc5c4nc(nc5)N
Canonical_SMILES	Nc1ncc2c(n1)c1c(CCCC2)[nH]c2c1cc(C#CC1CC1)cc2
InChI	1/C21H20N4/c22-21-23-12-15-3-1-2-4-18-19(20(15)25-21)16-11-14(8-7-13-5-6-13)9-10-17(16)24-18/h9-13,24H,1-6H2,(H2,22,23,25)/f/h22H2
InChI_3D	1S/C21H20N4/c22-21-23-12-15-3-1-2-4-18-19(20(15)25-21)16-11-14(8-7-13-5-6-13)9-10-17(16)24-18/h9-13,24H,1-6H2,(H2,22,23,25)
AuxInfo	1/1/N:17,18,15,16,19,20,2,1,3,4,5,6,21,7,10,8,11,13,9,12,14,25,22,24,23/E:(5,6)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s1s3d5;s5;s8;d6;s4d8;s9s10;d9;;s10;s13;s15;s16s17;;s19;s2s19s20;s6d14;d12s14;s11s13;s14;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s25;s25;/rC:-1.0326,2.1532,0;-.2663,1.5107,0;-1.6255,3.7806,0;-2.3918,4.4231,0;-2.7384,2.4534,0;-5.7882,.5744,0;-1.7988,2.7957,0;-3.5047,3.0959,0;-4.4949,2.9563,0;-5.7188,1.572,0;-3.3314,4.0808,0;-4.8201,2.0107,0;-4.9336,3.855,0;-4.0603,.4542,0;-6.6644,1.8972,0;-5.8792,4.1802,0;-7.1031,2.7959,0;-6.7779,3.7415,0;;1,0,0;.5,.8682,0;-4.9589,.0155,0;-3.9909,1.4518,0;-4.2145,4.5499,0;-3.231,-.1047,0;-1.1558,3.9518,0;-2.3052,4.9155,0;-2.825,1.9609,0;-6.2375,.3551,0;-7.1552,1.8017,0;-6.6991,1.3984,0;-5.5998,4.5948,0;-6.2074,4.5574,0;-7.5177,3.0753,0;-7.4803,2.4677,0;-6.8734,4.2323,0;-7.2767,3.7762,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;-4.2843,5.045,0;-3.2657,-.6035,0;-2.7817,.1147,0;
Duplicates	CHEMBL5190724
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190724.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190724.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190724.sdf