CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188753_s0_p7 (2530747)

Formula C₁₇H₂₁FN₃O

MW 302.37

InChIKey QUDWXPLDIKCCKW-MBDGMGCUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 3.5325

PSA 53.84

MR 83.1895

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.99908

PM7_Total_Energy_ev -3683.81736

PM7_Electronic_Energy_ev -27328.34876

PM7_Dipole_Debye 11.78108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.222

PM7_LUMO_Energy_ev -4.873

PM7_COSMO_Area_square_ang 320.29

PM7_COSMO_Volue_cubic_ang 358.73

PM7_Electron_Affinity_ev 4.873

PM7_Ionization_Energy_ev 13.222

PM7_Energy_Gap_ev 8.349

PM7_Global_Hardness_ev 4.1745

PM7_Global_Softness_ev 0.23954964666427117

PM7_Chemical_Potential_ev -9.0475

PM7_Electronigativity_ev 9.0475

PM7_Back_Donation_Energy_ev -1.043625

PM7_Electrophilicity_ev 9.804438405797102

OPENEYE_Name (1~{S})-1-cyclohexyl-2-[(7~{R})-10-fluoro-6,11-diaza-4-azoniatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2,4,8,10-pentaen-7-yl]ethanol

SMILES c1c2c(cnc1F)-c3c[nH+]cn3C2CC(C4CCCCC4)O

Canonical_SMILES O[C@H](C1CCCCC1)C[C@@H]1c2cc(F)ncc2c2n1c[nH]c2

InChI 1/C17H20FN3O/c18-17-6-12-13(8-20-17)15-9-19-10-21(15)14(12)7-16(22)11-4-2-1-3-5-11/h6,8-11,14,16,22H,1-5,7H2/p+1/fC17H21FN3O/h19H/q+1

InChI_3D 1S/C17H21FN3O/c18-17-6-12-13(8-20-17)15-9-19-10-21(15)14(12)7-16(22)11-4-2-1-3-5-11/h6,8-11,14,16,19,22H,1-5,7H2/t14-,16+/m1/s1

AuxInfo 1/1/N:9,10,11,12,13,1,16,2,8,6,15,4,3,14,7,17,5,22,19,18,20,21/E:(2,3)(4,5)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCNN+NOFHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1s3;s1;;s3;d7;;s9;s9;s10;s11;s4;s12s13;s14;s15s16;s2d5;d6s8;s6s7s14;s17;s5;s1;s2;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s21;s19;s8;/rC:.8635,-.5043,0;.8736,1.5067,0;1.7426,.9967,0;1.7415,-.0079,0;;4.2422,.8118,0;2.6984,1.3061,0;3.2838,2.1191,0;8.5721,-2.219,0;7.9304,-1.452,0;8.2343,-3.1602,0;6.9407,-1.6281,0;7.2446,-3.3363,0;2.6967,-.3194,0;6.5928,-2.5711,0;4.2119,-1.1951,0;5.0777,-1.6954,0;.0051,1.0055,0;4.2379,1.8138,0;3.2908,.4981,0;4.5773,-2.5613,0;-.8685,-.4956,0;.86,-1.0043,0;.8754,2.0067,0;4.648,.5197,0;9.0058,-2.4679,0;8.8933,-1.8358,0;8.3635,-1.2022,0;7.7591,-.9823,0;8.2355,-3.6602,0;8.727,-3.2453,0;6.941,-1.1281,0;6.4485,-1.5401,0;6.813,-3.5886,0;7.4173,-3.8055,0;2.493,-.776,0;6.2728,-2.9553,0;4.462,-.7622,0;3.9617,-1.628,0;5.3279,-1.2625,0;4.8271,-2.9944,0;4.6411,2.1095,0;3.1272,2.5939,0;

Duplicates CHEMBL5188753_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188753_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188753_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188753_s0_p7.sdf

Formula	C₁₇H₂₁FN₃O
MW	302.37
InChIKey	QUDWXPLDIKCCKW-MBDGMGCUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	3.5325
PSA	53.84
MR	83.1895
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.99908
PM7_Total_Energy_ev	-3683.81736
PM7_Electronic_Energy_ev	-27328.34876
PM7_Dipole_Debye	11.78108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.222
PM7_LUMO_Energy_ev	-4.873
PM7_COSMO_Area_square_ang	320.29
PM7_COSMO_Volue_cubic_ang	358.73
PM7_Electron_Affinity_ev	4.873
PM7_Ionization_Energy_ev	13.222
PM7_Energy_Gap_ev	8.349
PM7_Global_Hardness_ev	4.1745
PM7_Global_Softness_ev	0.23954964666427117
PM7_Chemical_Potential_ev	-9.0475
PM7_Electronigativity_ev	9.0475
PM7_Back_Donation_Energy_ev	-1.043625
PM7_Electrophilicity_ev	9.804438405797102
OPENEYE_Name	(1~{S})-1-cyclohexyl-2-[(7~{R})-10-fluoro-6,11-diaza-4-azoniatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2,4,8,10-pentaen-7-yl]ethanol
SMILES	c1c2c(cnc1F)-c3c[nH+]cn3C2CC(C4CCCCC4)O
Canonical_SMILES	O[C@H](C1CCCCC1)C[C@@H]1c2cc(F)ncc2c2n1c[nH]c2
InChI	1/C17H20FN3O/c18-17-6-12-13(8-20-17)15-9-19-10-21(15)14(12)7-16(22)11-4-2-1-3-5-11/h6,8-11,14,16,22H,1-5,7H2/p+1/fC17H21FN3O/h19H/q+1
InChI_3D	1S/C17H21FN3O/c18-17-6-12-13(8-20-17)15-9-19-10-21(15)14(12)7-16(22)11-4-2-1-3-5-11/h6,8-11,14,16,19,22H,1-5,7H2/t14-,16+/m1/s1
AuxInfo	1/1/N:9,10,11,12,13,1,16,2,8,6,15,4,3,14,7,17,5,22,19,18,20,21/E:(2,3)(4,5)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCNN+NOFHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1s3;s1;;s3;d7;;s9;s9;s10;s11;s4;s12s13;s14;s15s16;s2d5;d6s8;s6s7s14;s17;s5;s1;s2;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s21;s19;s8;/rC:.8635,-.5043,0;.8736,1.5067,0;1.7426,.9967,0;1.7415,-.0079,0;;4.2422,.8118,0;2.6984,1.3061,0;3.2838,2.1191,0;8.5721,-2.219,0;7.9304,-1.452,0;8.2343,-3.1602,0;6.9407,-1.6281,0;7.2446,-3.3363,0;2.6967,-.3194,0;6.5928,-2.5711,0;4.2119,-1.1951,0;5.0777,-1.6954,0;.0051,1.0055,0;4.2379,1.8138,0;3.2908,.4981,0;4.5773,-2.5613,0;-.8685,-.4956,0;.86,-1.0043,0;.8754,2.0067,0;4.648,.5197,0;9.0058,-2.4679,0;8.8933,-1.8358,0;8.3635,-1.2022,0;7.7591,-.9823,0;8.2355,-3.6602,0;8.727,-3.2453,0;6.941,-1.1281,0;6.4485,-1.5401,0;6.813,-3.5886,0;7.4173,-3.8055,0;2.493,-.776,0;6.2728,-2.9553,0;4.462,-.7622,0;3.9617,-1.628,0;5.3279,-1.2625,0;4.8271,-2.9944,0;4.6411,2.1095,0;3.1272,2.5939,0;
Duplicates	CHEMBL5188753_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188753_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188753_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188753_s0_p7.sdf