CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193691 (2536214)

Formula C₁₉H₂₅N₅

MW 323.44

InChIKey YDTBEEJBKKBADV-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 4.0962

PSA 55.63

MR 94.8977

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.05768

PM7_Total_Energy_ev -3600.92048

PM7_Electronic_Energy_ev -30250.80325

PM7_Dipole_Debye 7.51753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.85

PM7_LUMO_Energy_ev -0.308

PM7_COSMO_Area_square_ang 342.34

PM7_COSMO_Volue_cubic_ang 401.7

PM7_Electron_Affinity_ev 0.308

PM7_Ionization_Energy_ev 8.85

PM7_Energy_Gap_ev 8.542

PM7_Global_Hardness_ev 4.271

PM7_Global_Softness_ev 0.23413720440177943

PM7_Chemical_Potential_ev -4.579

PM7_Electronigativity_ev 4.579

PM7_Back_Donation_Energy_ev -1.06775

PM7_Electrophilicity_ev 2.454605595879185

OPENEYE_Name 1-[2-(1-adamantyl)ethyl]-~{N}-phenyl-tetrazol-5-amine

SMILES c1ccc(cc1)Nc2nnnn2CCC34CC5CC(C3)CC(C5)C4

Canonical_SMILES c1ccc(cc1)Nc1nnnn1CC[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C19H25N5/c1-2-4-17(5-3-1)20-18-21-22-23-24(18)7-6-19-11-14-8-15(12-19)10-16(9-14)13-19/h1-5,14-16H,6-13H2,(H,20,21,23)/f/h20H

InChI_3D 1S/C19H25N5/c1-2-4-17(5-3-1)20-18-21-22-23-24(18)7-6-19-11-14-8-15(12-19)10-16(9-14)13-19/h1-5,14-16H,6-13H2,(H,20,21,23)/t14-,15+,16-,19+

AuxInfo 1/1/N:1,2,3,4,5,18,19,8,9,10,11,12,13,14,15,16,6,7,17,24,20,21,22,23/E:(2,3)(4,5)(8,9,10)(11,12,13)(14,15,16)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s8s9s11;s8s10s12;s9s10s13;s11s12s13;s17;s18;d7;s20;d21;s7s19s22;s6s7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s19;s19;s24;/rC:-3.1875,-1.7067,0;-2.2372,-2.0181,0;-3.3987,-.7292,0;-1.4904,-1.3452,0;-2.6519,-.0563,0;-1.694,-.3609,0;;2.5335,5.9322,0;.4744,5.9728,0;.7627,5.3215,0;1.5138,4.48,0;1.7465,3.9502,0;-.1962,3.9677,0;1.4793,5.6058,0;1.7116,5.0061,0;-.2182,5.0494,0;.8027,3.5909,0;.8042,2.5909,0;.8058,1.5909,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-.9512,.3086,0;-3.5589,-2.0415,0;-2.1337,-2.5073,0;-3.8745,-.5756,0;-1.0153,-1.5009,0;-2.7576,.4324,0;2.5544,6.4318,0;2.9971,5.745,0;.0471,6.2323,0;.691,6.4234,0;.4816,5.7351,0;1.0642,5.7204,0;1.9886,4.6369,0;1.7993,4.0695,0;2.2414,4.0216,0;1.8719,3.4662,0;-.312,3.4813,0;-.6934,4.021,0;1.4918,6.1056,0;2.1819,4.8363,0;-.6941,5.2028,0;1.3042,2.5917,0;.3042,2.5901,0;1.3058,1.5917,0;.3058,1.5901,0;-1.0554,.7976,0;

Duplicates CHEMBL5193691

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193691.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193691.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193691.sdf

Formula	C₁₉H₂₅N₅
MW	323.44
InChIKey	YDTBEEJBKKBADV-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	4.0962
PSA	55.63
MR	94.8977
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.05768
PM7_Total_Energy_ev	-3600.92048
PM7_Electronic_Energy_ev	-30250.80325
PM7_Dipole_Debye	7.51753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.85
PM7_LUMO_Energy_ev	-0.308
PM7_COSMO_Area_square_ang	342.34
PM7_COSMO_Volue_cubic_ang	401.7
PM7_Electron_Affinity_ev	0.308
PM7_Ionization_Energy_ev	8.85
PM7_Energy_Gap_ev	8.542
PM7_Global_Hardness_ev	4.271
PM7_Global_Softness_ev	0.23413720440177943
PM7_Chemical_Potential_ev	-4.579
PM7_Electronigativity_ev	4.579
PM7_Back_Donation_Energy_ev	-1.06775
PM7_Electrophilicity_ev	2.454605595879185
OPENEYE_Name	1-[2-(1-adamantyl)ethyl]-~{N}-phenyl-tetrazol-5-amine
SMILES	c1ccc(cc1)Nc2nnnn2CCC34CC5CC(C3)CC(C5)C4
Canonical_SMILES	c1ccc(cc1)Nc1nnnn1CC[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C19H25N5/c1-2-4-17(5-3-1)20-18-21-22-23-24(18)7-6-19-11-14-8-15(12-19)10-16(9-14)13-19/h1-5,14-16H,6-13H2,(H,20,21,23)/f/h20H
InChI_3D	1S/C19H25N5/c1-2-4-17(5-3-1)20-18-21-22-23-24(18)7-6-19-11-14-8-15(12-19)10-16(9-14)13-19/h1-5,14-16H,6-13H2,(H,20,21,23)/t14-,15+,16-,19+
AuxInfo	1/1/N:1,2,3,4,5,18,19,8,9,10,11,12,13,14,15,16,6,7,17,24,20,21,22,23/E:(2,3)(4,5)(8,9,10)(11,12,13)(14,15,16)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s8s9s11;s8s10s12;s9s10s13;s11s12s13;s17;s18;d7;s20;d21;s7s19s22;s6s7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s19;s19;s24;/rC:-3.1875,-1.7067,0;-2.2372,-2.0181,0;-3.3987,-.7292,0;-1.4904,-1.3452,0;-2.6519,-.0563,0;-1.694,-.3609,0;;2.5335,5.9322,0;.4744,5.9728,0;.7627,5.3215,0;1.5138,4.48,0;1.7465,3.9502,0;-.1962,3.9677,0;1.4793,5.6058,0;1.7116,5.0061,0;-.2182,5.0494,0;.8027,3.5909,0;.8042,2.5909,0;.8058,1.5909,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-.9512,.3086,0;-3.5589,-2.0415,0;-2.1337,-2.5073,0;-3.8745,-.5756,0;-1.0153,-1.5009,0;-2.7576,.4324,0;2.5544,6.4318,0;2.9971,5.745,0;.0471,6.2323,0;.691,6.4234,0;.4816,5.7351,0;1.0642,5.7204,0;1.9886,4.6369,0;1.7993,4.0695,0;2.2414,4.0216,0;1.8719,3.4662,0;-.312,3.4813,0;-.6934,4.021,0;1.4918,6.1056,0;2.1819,4.8363,0;-.6941,5.2028,0;1.3042,2.5917,0;.3042,2.5901,0;1.3058,1.5917,0;.3058,1.5901,0;-1.0554,.7976,0;
Duplicates	CHEMBL5193691
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193691.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193691.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193691.sdf