CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190455_p0 (2532679)

Formula C₂₁H₂₃N₅

MW 345.45

InChIKey CPATYMTVHBVJAQ-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 3.5802

PSA 70.83

MR 106.413

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.28489

PM7_Total_Energy_ev -3819.01335

PM7_Electronic_Energy_ev -31348.62957

PM7_Dipole_Debye 2.48163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.354

PM7_LUMO_Energy_ev -0.255

PM7_COSMO_Area_square_ang 381.02

PM7_COSMO_Volue_cubic_ang 427.97

PM7_Electron_Affinity_ev 0.255

PM7_Ionization_Energy_ev 8.354

PM7_Energy_Gap_ev 8.099

PM7_Global_Hardness_ev 4.0495

PM7_Global_Softness_ev 0.24694406716878628

PM7_Chemical_Potential_ev -4.3045

PM7_Electronigativity_ev 4.3045

PM7_Back_Donation_Energy_ev -1.012375

PM7_Electrophilicity_ev 2.2877787689838254

OPENEYE_Name 17-[3-(dimethylamino)prop-1-ynyl]-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(#CCN(C)C)c1ccc2c(c1)c-3c([nH]2)CCCCc4c3nc(nc4)N

Canonical_SMILES CN(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)/f/h22H2

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)

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:49nCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.5,-.866,0;3.5,.866,0;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;3.933,-.616,0;3.067,-1.116,0;3.75,-1.299,0;3.933,.616,0;3.067,1.116,0;3.75,1.299,0;2,-.5,0;2,.5,0;-4.3497,-.1267,0;.06,3.5472,0;-.0306,2.6859,0;

Duplicates CHEMBL5190455_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190455_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190455_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190455_p0.sdf

Formula	C₂₁H₂₃N₅
MW	345.45
InChIKey	CPATYMTVHBVJAQ-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	3.5802
PSA	70.83
MR	106.413
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.28489
PM7_Total_Energy_ev	-3819.01335
PM7_Electronic_Energy_ev	-31348.62957
PM7_Dipole_Debye	2.48163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.354
PM7_LUMO_Energy_ev	-0.255
PM7_COSMO_Area_square_ang	381.02
PM7_COSMO_Volue_cubic_ang	427.97
PM7_Electron_Affinity_ev	0.255
PM7_Ionization_Energy_ev	8.354
PM7_Energy_Gap_ev	8.099
PM7_Global_Hardness_ev	4.0495
PM7_Global_Softness_ev	0.24694406716878628
PM7_Chemical_Potential_ev	-4.3045
PM7_Electronigativity_ev	4.3045
PM7_Back_Donation_Energy_ev	-1.012375
PM7_Electrophilicity_ev	2.2877787689838254
OPENEYE_Name	17-[3-(dimethylamino)prop-1-ynyl]-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(#CCN(C)C)c1ccc2c(c1)c-3c([nH]2)CCCCc4c3nc(nc4)N
Canonical_SMILES	CN(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)/f/h22H2
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)
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:49nCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.5,-.866,0;3.5,.866,0;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;3.933,-.616,0;3.067,-1.116,0;3.75,-1.299,0;3.933,.616,0;3.067,1.116,0;3.75,1.299,0;2,-.5,0;2,.5,0;-4.3497,-.1267,0;.06,3.5472,0;-.0306,2.6859,0;
Duplicates	CHEMBL5190455_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190455_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190455_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190455_p0.sdf