CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199483_p7 (2542454)

Formula C₁₇H₂₅N₅O₂

MW 331.42

InChIKey CSYJKVLAIVFBBK-PKSOQXRJNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 1.1333

PSA 85.34

MR 94.084

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.45526

PM7_Total_Energy_ev -3943.10878

PM7_Electronic_Energy_ev -32574.13011

PM7_Dipole_Debye 35.4912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.223

PM7_LUMO_Energy_ev -2.014

PM7_COSMO_Area_square_ang 336.52

PM7_COSMO_Volue_cubic_ang 428.41

PM7_Electron_Affinity_ev 2.014

PM7_Ionization_Energy_ev 7.223

PM7_Energy_Gap_ev 5.209

PM7_Global_Hardness_ev 2.6045

PM7_Global_Softness_ev 0.3839508542906508

PM7_Chemical_Potential_ev -4.6185

PM7_Electronigativity_ev 4.6185

PM7_Back_Donation_Energy_ev -0.651125

PM7_Electrophilicity_ev 4.09493995968516

OPENEYE_Name 2-[1-[2-[(~{S})-hexyl(methyl)ammonio]ethyl]triazol-4-yl]pyridine-4-carboxylate

SMILES c1cnc(cc1C(=O)[O-])c2cn(nn2)CC[NH+](C)CCCCCC

Canonical_SMILES C[N@@H+](CCCCCC)CCn1cc(nn1)c1cc(ccn1)C(=O)O

InChI 1/C17H25N5O2/c1-3-4-5-6-9-21(2)10-11-22-13-16(19-20-22)15-12-14(17(23)24)7-8-18-15/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,23,24)/f/h21H

InChI_3D 1S/C17H25N5O2/c1-3-4-5-6-9-21(2)10-11-22-13-16(19-20-22)15-12-14(17(23)24)7-8-18-15/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,23,24)/p+1

AuxInfo 1/1/N:9,10,11,12,13,14,1,3,16,17,15,2,4,5,6,7,8,18,19,20,22,21,23,24/E:(23,24)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCNNNNN+OO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1d2;s2;d4s6;s5;;;s9;s11;s12;s13;;s14;s15;s3d6;s7;d19;s4s15s20;s10s16s17;d8;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;2.6478,1.5919,0;;.8675,1.5027,0;1.735,2.0001,0;0,-1,0;12.268,1.3376,0;6.1943,1.0054,0;11.2741,1.4479,0;10.2802,1.5582,0;9.2863,1.6685,0;8.2924,1.7788,0;4.3168,2.2199,0;7.2985,1.889,0;5.3107,2.1096,0;0,2.0104,0;1.8439,2.9957,0;2.824,3.2021,0;3.3229,2.3302,0;6.3046,1.9993,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.7495,1.1024,0;12.2129,.8407,0;12.3232,1.8346,0;12.765,1.2825,0;5.6974,1.0606,0;6.6913,.9503,0;6.1392,.5085,0;11.3293,1.9448,0;11.219,.9509,0;10.3354,2.0551,0;10.2251,1.0612,0;9.3415,2.1654,0;9.2312,1.1715,0;8.3476,2.2757,0;8.2373,1.2818,0;4.372,2.7169,0;4.2617,1.723,0;7.3537,2.386,0;7.2434,1.3921,0;5.2556,1.6127,0;5.3659,2.6066,0;6.3598,2.4963,0;

Duplicates CHEMBL5199483_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199483_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199483_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199483_p7.sdf

Formula	C₁₇H₂₅N₅O₂
MW	331.42
InChIKey	CSYJKVLAIVFBBK-PKSOQXRJNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	1.1333
PSA	85.34
MR	94.084
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.45526
PM7_Total_Energy_ev	-3943.10878
PM7_Electronic_Energy_ev	-32574.13011
PM7_Dipole_Debye	35.4912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.223
PM7_LUMO_Energy_ev	-2.014
PM7_COSMO_Area_square_ang	336.52
PM7_COSMO_Volue_cubic_ang	428.41
PM7_Electron_Affinity_ev	2.014
PM7_Ionization_Energy_ev	7.223
PM7_Energy_Gap_ev	5.209
PM7_Global_Hardness_ev	2.6045
PM7_Global_Softness_ev	0.3839508542906508
PM7_Chemical_Potential_ev	-4.6185
PM7_Electronigativity_ev	4.6185
PM7_Back_Donation_Energy_ev	-0.651125
PM7_Electrophilicity_ev	4.09493995968516
OPENEYE_Name	2-[1-[2-[(~{S})-hexyl(methyl)ammonio]ethyl]triazol-4-yl]pyridine-4-carboxylate
SMILES	c1cnc(cc1C(=O)[O-])c2cn(nn2)CC[NH+](C)CCCCCC
Canonical_SMILES	C[N@@H+](CCCCCC)CCn1cc(nn1)c1cc(ccn1)C(=O)O
InChI	1/C17H25N5O2/c1-3-4-5-6-9-21(2)10-11-22-13-16(19-20-22)15-12-14(17(23)24)7-8-18-15/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,23,24)/f/h21H
InChI_3D	1S/C17H25N5O2/c1-3-4-5-6-9-21(2)10-11-22-13-16(19-20-22)15-12-14(17(23)24)7-8-18-15/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,23,24)/p+1
AuxInfo	1/1/N:9,10,11,12,13,14,1,3,16,17,15,2,4,5,6,7,8,18,19,20,22,21,23,24/E:(23,24)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCNNNNN+OO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1d2;s2;d4s6;s5;;;s9;s11;s12;s13;;s14;s15;s3d6;s7;d19;s4s15s20;s10s16s17;d8;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;2.6478,1.5919,0;;.8675,1.5027,0;1.735,2.0001,0;0,-1,0;12.268,1.3376,0;6.1943,1.0054,0;11.2741,1.4479,0;10.2802,1.5582,0;9.2863,1.6685,0;8.2924,1.7788,0;4.3168,2.2199,0;7.2985,1.889,0;5.3107,2.1096,0;0,2.0104,0;1.8439,2.9957,0;2.824,3.2021,0;3.3229,2.3302,0;6.3046,1.9993,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.7495,1.1024,0;12.2129,.8407,0;12.3232,1.8346,0;12.765,1.2825,0;5.6974,1.0606,0;6.6913,.9503,0;6.1392,.5085,0;11.3293,1.9448,0;11.219,.9509,0;10.3354,2.0551,0;10.2251,1.0612,0;9.3415,2.1654,0;9.2312,1.1715,0;8.3476,2.2757,0;8.2373,1.2818,0;4.372,2.7169,0;4.2617,1.723,0;7.3537,2.386,0;7.2434,1.3921,0;5.2556,1.6127,0;5.3659,2.6066,0;6.3598,2.4963,0;
Duplicates	CHEMBL5199483_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199483_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199483_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199483_p7.sdf