CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191086_p7 (2533366)

Formula C₂₃H₂₅FN₃O₃

MW 410.47

InChIKey AMGDDOFAUCHRQC-HTXNXBAVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 4.3319

PSA 78.79

MR 117.719

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.04693

PM7_Total_Energy_ev -5063.89101

PM7_Electronic_Energy_ev -39885.59527

PM7_Dipole_Debye 4.847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.821

PM7_LUMO_Energy_ev -3.734

PM7_COSMO_Area_square_ang 432.59

PM7_COSMO_Volue_cubic_ang 484.68

PM7_Electron_Affinity_ev 3.734

PM7_Ionization_Energy_ev 10.821

PM7_Energy_Gap_ev 7.087

PM7_Global_Hardness_ev 3.5435

PM7_Global_Softness_ev 0.28220685762664033

PM7_Chemical_Potential_ev -7.2775

PM7_Electronigativity_ev 7.2775

PM7_Back_Donation_Energy_ev -0.885875

PM7_Electrophilicity_ev 7.473120678707493

OPENEYE_Name 2-[3-fluoro-4-[[(1~{R})-4-(5-methyl-1~{H}-indol-3-yl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]phenoxy]ethanehydroxamic acid

SMILES c1cc2c(cc1C)c(c[nH]2)C3=CC[NH+](CC3)Cc4ccc(cc4F)OCC(=O)NO

Canonical_SMILES ONC(=O)COc1ccc(c(c1)F)C[N@@H+]1CCC(=CC1)c1c[nH]c2c1cc(C)cc2

InChI 1/C23H24FN3O3/c1-15-2-5-22-19(10-15)20(12-25-22)16-6-8-27(9-7-16)13-17-3-4-18(11-21(17)24)30-14-23(28)26-29/h2-6,10-12,25,29H,7-9,13-14H2,1H3,(H,26,28)/p+1/fC23H25FN3O3/h26-27H/q+1

InChI_3D 1S/C23H24FN3O3/c1-15-2-5-22-19(10-15)20(12-25-22)16-6-8-27(9-7-16)13-17-3-4-18(11-21(17)24)30-14-23(28)26-29/h2-6,10-12,25,29H,7-9,13-14H2,1H3,(H,26,28)/p+1

AuxInfo 1/1/N:21,1,2,4,3,15,19,18,20,5,6,7,22,23,10,16,11,13,8,9,14,12,17,30,24,26,25,27,28,29/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;d7s8;s1d5;s2;s3d8;s4d6;s6d11;;s9d15;;s15;s16;s19;s10;s11;s17;s7s12;s18s20s22;s17;d17;s26;s13s23;s14;s1;s2;s3;s4;s5;s6;s7;s15;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s26;s28;s25;/rC:0,1.0058,0;5.9227,-5.633,0;.868,1.5138,0;6.7718,-6.1613,0;.868,-.4978,0;7.6927,-4.6907,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;;5.9588,-4.6284,0;1.736,1.0058,0;7.6566,-5.6953,0;6.844,-4.1522,0;3.9815,-1.4687,0;3.0028,-1.2636,0;10.2716,-5.2928,0;4.2921,-2.4247,0;2.3314,-2.0048,0;2.642,-2.9608,0;-.8653,-.5013,0;5.1098,-4.1001,0;9.3874,-5.76,0;2.6938,1.3169,0;3.6239,-3.1756,0;10.3089,-4.2935,0;11.1183,-5.8248,0;11.1931,-3.8262,0;8.5033,-6.2273,0;6.88,-3.1529,0;-.4337,1.2545,0;5.4814,-5.8679,0;.868,2.0138,0;6.7538,-6.661,0;.8677,-.9978,0;8.1351,-4.4578,0;3.7858,.5023,0;4.3156,-1.0967,0;4.7331,-2.1891,0;4.6015,-2.8175,0;1.8897,-2.239,0;2.0244,-1.6101,0;2.6226,-3.4604,0;2.1467,-3.0294,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;4.8456,-4.5246,0;5.3739,-3.6756,0;9.6211,-6.2021,0;9.1538,-5.318,0;2.8483,1.7924,0;9.8856,-4.0275,0;11.2117,-3.3265,0;3.4357,-3.6388,0;

Duplicates CHEMBL5191086_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191086_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191086_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191086_p7.sdf

Formula	C₂₃H₂₅FN₃O₃
MW	410.47
InChIKey	AMGDDOFAUCHRQC-HTXNXBAVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	4.3319
PSA	78.79
MR	117.719
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.04693
PM7_Total_Energy_ev	-5063.89101
PM7_Electronic_Energy_ev	-39885.59527
PM7_Dipole_Debye	4.847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.821
PM7_LUMO_Energy_ev	-3.734
PM7_COSMO_Area_square_ang	432.59
PM7_COSMO_Volue_cubic_ang	484.68
PM7_Electron_Affinity_ev	3.734
PM7_Ionization_Energy_ev	10.821
PM7_Energy_Gap_ev	7.087
PM7_Global_Hardness_ev	3.5435
PM7_Global_Softness_ev	0.28220685762664033
PM7_Chemical_Potential_ev	-7.2775
PM7_Electronigativity_ev	7.2775
PM7_Back_Donation_Energy_ev	-0.885875
PM7_Electrophilicity_ev	7.473120678707493
OPENEYE_Name	2-[3-fluoro-4-[[(1~{R})-4-(5-methyl-1~{H}-indol-3-yl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]phenoxy]ethanehydroxamic acid
SMILES	c1cc2c(cc1C)c(c[nH]2)C3=CC[NH+](CC3)Cc4ccc(cc4F)OCC(=O)NO
Canonical_SMILES	ONC(=O)COc1ccc(c(c1)F)C[N@@H+]1CCC(=CC1)c1c[nH]c2c1cc(C)cc2
InChI	1/C23H24FN3O3/c1-15-2-5-22-19(10-15)20(12-25-22)16-6-8-27(9-7-16)13-17-3-4-18(11-21(17)24)30-14-23(28)26-29/h2-6,10-12,25,29H,7-9,13-14H2,1H3,(H,26,28)/p+1/fC23H25FN3O3/h26-27H/q+1
InChI_3D	1S/C23H24FN3O3/c1-15-2-5-22-19(10-15)20(12-25-22)16-6-8-27(9-7-16)13-17-3-4-18(11-21(17)24)30-14-23(28)26-29/h2-6,10-12,25,29H,7-9,13-14H2,1H3,(H,26,28)/p+1
AuxInfo	1/1/N:21,1,2,4,3,15,19,18,20,5,6,7,22,23,10,16,11,13,8,9,14,12,17,30,24,26,25,27,28,29/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;d7s8;s1d5;s2;s3d8;s4d6;s6d11;;s9d15;;s15;s16;s19;s10;s11;s17;s7s12;s18s20s22;s17;d17;s26;s13s23;s14;s1;s2;s3;s4;s5;s6;s7;s15;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s26;s28;s25;/rC:0,1.0058,0;5.9227,-5.633,0;.868,1.5138,0;6.7718,-6.1613,0;.868,-.4978,0;7.6927,-4.6907,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;;5.9588,-4.6284,0;1.736,1.0058,0;7.6566,-5.6953,0;6.844,-4.1522,0;3.9815,-1.4687,0;3.0028,-1.2636,0;10.2716,-5.2928,0;4.2921,-2.4247,0;2.3314,-2.0048,0;2.642,-2.9608,0;-.8653,-.5013,0;5.1098,-4.1001,0;9.3874,-5.76,0;2.6938,1.3169,0;3.6239,-3.1756,0;10.3089,-4.2935,0;11.1183,-5.8248,0;11.1931,-3.8262,0;8.5033,-6.2273,0;6.88,-3.1529,0;-.4337,1.2545,0;5.4814,-5.8679,0;.868,2.0138,0;6.7538,-6.661,0;.8677,-.9978,0;8.1351,-4.4578,0;3.7858,.5023,0;4.3156,-1.0967,0;4.7331,-2.1891,0;4.6015,-2.8175,0;1.8897,-2.239,0;2.0244,-1.6101,0;2.6226,-3.4604,0;2.1467,-3.0294,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;4.8456,-4.5246,0;5.3739,-3.6756,0;9.6211,-6.2021,0;9.1538,-5.318,0;2.8483,1.7924,0;9.8856,-4.0275,0;11.2117,-3.3265,0;3.4357,-3.6388,0;
Duplicates	CHEMBL5191086_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191086_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191086_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191086_p7.sdf