CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190455_p7 (2532680)

Formula C₂₁H₂₄N₅

MW 346.45

InChIKey CPATYMTVHBVJAQ-RXFMHSIMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 2.1631

PSA 72.03

MR 107.671

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 266.93631

PM7_Total_Energy_ev -3826.35574

PM7_Electronic_Energy_ev -32110.23632

PM7_Dipole_Debye 18.4799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.74

PM7_LUMO_Energy_ev -3.811

PM7_COSMO_Area_square_ang 382.62

PM7_COSMO_Volue_cubic_ang 434.35

PM7_Electron_Affinity_ev 3.811

PM7_Ionization_Energy_ev 10.74

PM7_Energy_Gap_ev 6.929

PM7_Global_Hardness_ev 3.4645

PM7_Global_Softness_ev 0.2886419396738346

PM7_Chemical_Potential_ev -7.2755

PM7_Electronigativity_ev 7.2755

PM7_Back_Donation_Energy_ev -0.866125

PM7_Electrophilicity_ev 7.639327500360802

OPENEYE_Name 3-(4-amino-3,5,13-triazatetracyclo[10.7.0.0^{2,7}.0^{14,19}]nonadeca-1(12),2,4,6,14(19),15,17-heptaen-17-yl)prop-2-ynyl-dimethyl-ammonium

SMILES C(#CC[NH+](C)C)c1ccc2c(c1)c-3c([nH]2)CCCCc4c3nc(nc4)N

Canonical_SMILES C[NH+](CC#Cc1ccc2c(c1)c1c([nH]2)CCCCc2c1nc(N)nc2)C

InChI 1/C21H23N5/c1-26(2)11-5-6-14-9-10-17-16(12-14)19-18(24-17)8-4-3-7-15-13-23-21(22)25-20(15)19/h9-10,12-13,24H,3-4,7-8,11H2,1-2H3,(H2,22,23,25)/p+1/fC21H24N5/h26H,22H2/q+1

InChI_3D 1S/C21H23N5/c1-26(2)11-5-6-14-9-10-17-16(12-14)19-18(24-17)8-4-3-7-15-13-23-21(22)25-20(15)19/h9-10,12-13,24H,3-4,7-8,11H2,1-2H3,(H2,22,23,25)/p+1

AuxInfo 1/1/N:19,20,17,18,2,1,15,16,3,4,21,5,6,7,10,8,11,13,9,12,14,25,22,24,23,26/E:(1,2)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s1s3d5;s5;s8;d6;s4d8;s9s10;d9;;s10;s13;s15;s16s17;;;s2;s6d14;d12s14;s11s13;s14;s19s20s21;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;s25;s26;/rC:;1,0,0;-1.5,-.866,0;-2.5,-.866,0;-1.5,.866,0;-2.6297,4.2653,0;-1,0,0;-2.5,.866,0;-3.1691,1.6092,0;-3.2175,3.4563,0;-3,0,0;-2.8108,2.5428,0;-4.0827,1.2024,0;-1.2285,3.2472,0;-4.1511,3.8147,0;-5.0163,1.5608,0;-5.0646,3.4079,0;-5.423,2.4743,0;3,-1,0;3,1,0;2,0,0;-1.6352,4.1608,0;-1.8162,2.4382,0;-3.9781,.2079,0;-.2339,3.1427,0;3,0,0;-1.25,-1.299,0;-2.75,-1.299,0;-1.25,1.299,0;-2.8331,4.7221,0;-4.4657,4.2032,0;-3.8572,4.2192,0;-5.0685,1.0635,0;-5.5101,1.4826,0;-5.5619,3.4602,0;-5.1428,3.9018,0;-5.8116,2.1597,0;-5.8275,2.7682,0;2.5,-1,0;3.5,-1,0;3,-1.5,0;3.5,1,0;2.5,1,0;3,1.5,0;2,-.5,0;2,.5,0;-4.3497,-.1267,0;.06,3.5472,0;-.0306,2.6859,0;3.5,0,0;

Duplicates CHEMBL5190455_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190455_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190455_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190455_p7.sdf

Formula	C₂₁H₂₄N₅
MW	346.45
InChIKey	CPATYMTVHBVJAQ-RXFMHSIMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	2.1631
PSA	72.03
MR	107.671
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	266.93631
PM7_Total_Energy_ev	-3826.35574
PM7_Electronic_Energy_ev	-32110.23632
PM7_Dipole_Debye	18.4799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.74
PM7_LUMO_Energy_ev	-3.811
PM7_COSMO_Area_square_ang	382.62
PM7_COSMO_Volue_cubic_ang	434.35
PM7_Electron_Affinity_ev	3.811
PM7_Ionization_Energy_ev	10.74
PM7_Energy_Gap_ev	6.929
PM7_Global_Hardness_ev	3.4645
PM7_Global_Softness_ev	0.2886419396738346
PM7_Chemical_Potential_ev	-7.2755
PM7_Electronigativity_ev	7.2755
PM7_Back_Donation_Energy_ev	-0.866125
PM7_Electrophilicity_ev	7.639327500360802
OPENEYE_Name	3-(4-amino-3,5,13-triazatetracyclo[10.7.0.0^{2,7}.0^{14,19}]nonadeca-1(12),2,4,6,14(19),15,17-heptaen-17-yl)prop-2-ynyl-dimethyl-ammonium
SMILES	C(#CC[NH+](C)C)c1ccc2c(c1)c-3c([nH]2)CCCCc4c3nc(nc4)N
Canonical_SMILES	C[NH+](CC#Cc1ccc2c(c1)c1c([nH]2)CCCCc2c1nc(N)nc2)C
InChI	1/C21H23N5/c1-26(2)11-5-6-14-9-10-17-16(12-14)19-18(24-17)8-4-3-7-15-13-23-21(22)25-20(15)19/h9-10,12-13,24H,3-4,7-8,11H2,1-2H3,(H2,22,23,25)/p+1/fC21H24N5/h26H,22H2/q+1
InChI_3D	1S/C21H23N5/c1-26(2)11-5-6-14-9-10-17-16(12-14)19-18(24-17)8-4-3-7-15-13-23-21(22)25-20(15)19/h9-10,12-13,24H,3-4,7-8,11H2,1-2H3,(H2,22,23,25)/p+1
AuxInfo	1/1/N:19,20,17,18,2,1,15,16,3,4,21,5,6,7,10,8,11,13,9,12,14,25,22,24,23,26/E:(1,2)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s1s3d5;s5;s8;d6;s4d8;s9s10;d9;;s10;s13;s15;s16s17;;;s2;s6d14;d12s14;s11s13;s14;s19s20s21;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;s25;s26;/rC:;1,0,0;-1.5,-.866,0;-2.5,-.866,0;-1.5,.866,0;-2.6297,4.2653,0;-1,0,0;-2.5,.866,0;-3.1691,1.6092,0;-3.2175,3.4563,0;-3,0,0;-2.8108,2.5428,0;-4.0827,1.2024,0;-1.2285,3.2472,0;-4.1511,3.8147,0;-5.0163,1.5608,0;-5.0646,3.4079,0;-5.423,2.4743,0;3,-1,0;3,1,0;2,0,0;-1.6352,4.1608,0;-1.8162,2.4382,0;-3.9781,.2079,0;-.2339,3.1427,0;3,0,0;-1.25,-1.299,0;-2.75,-1.299,0;-1.25,1.299,0;-2.8331,4.7221,0;-4.4657,4.2032,0;-3.8572,4.2192,0;-5.0685,1.0635,0;-5.5101,1.4826,0;-5.5619,3.4602,0;-5.1428,3.9018,0;-5.8116,2.1597,0;-5.8275,2.7682,0;2.5,-1,0;3.5,-1,0;3,-1.5,0;3.5,1,0;2.5,1,0;3,1.5,0;2,-.5,0;2,.5,0;-4.3497,-.1267,0;.06,3.5472,0;-.0306,2.6859,0;3.5,0,0;
Duplicates	CHEMBL5190455_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190455_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190455_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190455_p7.sdf