CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199363 (2542325)

Formula C₂₃H₂₃N₃O₄

MW 405.45

InChIKey GACJBICVVGMMFW-LNNLXFCONA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 3.6188

PSA 94.66

MR 117.219

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.92882

PM7_Total_Energy_ev -4873.2031

PM7_Electronic_Energy_ev -38910.51625

PM7_Dipole_Debye 5.34763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.478

PM7_LUMO_Energy_ev -0.372

PM7_COSMO_Area_square_ang 422.67

PM7_COSMO_Volue_cubic_ang 478.68

PM7_Electron_Affinity_ev 0.372

PM7_Ionization_Energy_ev 8.478

PM7_Energy_Gap_ev 8.106

PM7_Global_Hardness_ev 4.053

PM7_Global_Softness_ev 0.2467308166790032

PM7_Chemical_Potential_ev -4.425

PM7_Electronigativity_ev 4.425

PM7_Back_Donation_Energy_ev -1.01325

PM7_Electrophilicity_ev 2.4155717986676537

OPENEYE_Name 2-[4-[4-(2-methyl-1~{H}-indol-3-yl)-3,6-dihydro-2~{H}-pyridine-1-carbonyl]phenoxy]ethanehydroxamic acid

SMILES c1ccc2c(c1)c(c([nH]2)C)C3=CCN(CC3)C(=O)c4ccc(cc4)OCC(=O)NO

Canonical_SMILES ONC(=O)COc1ccc(cc1)C(=O)N1CCC(=CC1)c1c(C)[nH]c2c1cccc2

InChI 1/C23H23N3O4/c1-15-22(19-4-2-3-5-20(19)24-15)16-10-12-26(13-11-16)23(28)17-6-8-18(9-7-17)30-14-21(27)25-29/h2-10,24,29H,11-14H2,1H3,(H,25,27)/f/h25H

InChI_3D 1S/C23H23N3O4/c1-15-22(19-4-2-3-5-20(19)24-15)16-10-12-26(13-11-16)23(28)17-6-8-18(9-7-17)30-14-21(27)25-29/h2-10,24,29H,11-14H2,1H3,(H,25,27)

AuxInfo 1/1/N:22,1,2,3,6,4,5,7,8,15,20,19,21,23,14,16,11,13,9,12,18,10,17,24,26,25,28,27,29,30/E:(6,7)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s9;s4d5;d6s9;s7d8;d10;;s10d15;s11;;s15;s16;s20;s14;s18;s12s14;s17s19s21;s18;d17;d18;s26;s13s23;s1;s2;s3;s4;s5;s6;s7;s8;s15;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s26;s29;/rC:;0,1.0058,0;.868,-.4978,0;3.0736,-6.3773,0;1.7843,-5.2163,0;.868,1.5138,0;2.4009,-7.1243,0;1.1116,-5.9633,0;1.736,-.0012,0;2.6938,-.3125,0;2.7619,-5.4271,0;1.736,1.0058,0;1.4166,-6.9211,0;3.2858,.5023,0;3.9815,-1.4687,0;3.0028,-1.2636,0;3.9329,-4.1267,0;1.3653,-9.5663,0;4.2921,-2.4247,0;2.3314,-2.0048,0;2.642,-2.9608,0;4.2858,.5024,0;1.0564,-8.6153,0;2.6938,1.3169,0;3.6239,-3.1756,0;2.3435,-9.7743,0;4.911,-4.3346,0;.6962,-10.3094,0;2.6524,-10.7254,0;.7474,-7.6642,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;3.5628,-6.4806,0;1.6305,-4.7406,0;.868,2.0138,0;2.5568,-7.5994,0;.6229,-5.8579,0;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;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;.5808,-8.7697,0;1.5319,-8.4608,0;2.8483,1.7924,0;2.6781,-9.4027,0;3.1415,-10.8293,0;

Duplicates CHEMBL5199363

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199363.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199363.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199363.sdf

Formula	C₂₃H₂₃N₃O₄
MW	405.45
InChIKey	GACJBICVVGMMFW-LNNLXFCONA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	3.6188
PSA	94.66
MR	117.219
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.92882
PM7_Total_Energy_ev	-4873.2031
PM7_Electronic_Energy_ev	-38910.51625
PM7_Dipole_Debye	5.34763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.478
PM7_LUMO_Energy_ev	-0.372
PM7_COSMO_Area_square_ang	422.67
PM7_COSMO_Volue_cubic_ang	478.68
PM7_Electron_Affinity_ev	0.372
PM7_Ionization_Energy_ev	8.478
PM7_Energy_Gap_ev	8.106
PM7_Global_Hardness_ev	4.053
PM7_Global_Softness_ev	0.2467308166790032
PM7_Chemical_Potential_ev	-4.425
PM7_Electronigativity_ev	4.425
PM7_Back_Donation_Energy_ev	-1.01325
PM7_Electrophilicity_ev	2.4155717986676537
OPENEYE_Name	2-[4-[4-(2-methyl-1~{H}-indol-3-yl)-3,6-dihydro-2~{H}-pyridine-1-carbonyl]phenoxy]ethanehydroxamic acid
SMILES	c1ccc2c(c1)c(c([nH]2)C)C3=CCN(CC3)C(=O)c4ccc(cc4)OCC(=O)NO
Canonical_SMILES	ONC(=O)COc1ccc(cc1)C(=O)N1CCC(=CC1)c1c(C)[nH]c2c1cccc2
InChI	1/C23H23N3O4/c1-15-22(19-4-2-3-5-20(19)24-15)16-10-12-26(13-11-16)23(28)17-6-8-18(9-7-17)30-14-21(27)25-29/h2-10,24,29H,11-14H2,1H3,(H,25,27)/f/h25H
InChI_3D	1S/C23H23N3O4/c1-15-22(19-4-2-3-5-20(19)24-15)16-10-12-26(13-11-16)23(28)17-6-8-18(9-7-17)30-14-21(27)25-29/h2-10,24,29H,11-14H2,1H3,(H,25,27)
AuxInfo	1/1/N:22,1,2,3,6,4,5,7,8,15,20,19,21,23,14,16,11,13,9,12,18,10,17,24,26,25,28,27,29,30/E:(6,7)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s9;s4d5;d6s9;s7d8;d10;;s10d15;s11;;s15;s16;s20;s14;s18;s12s14;s17s19s21;s18;d17;d18;s26;s13s23;s1;s2;s3;s4;s5;s6;s7;s8;s15;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s26;s29;/rC:;0,1.0058,0;.868,-.4978,0;3.0736,-6.3773,0;1.7843,-5.2163,0;.868,1.5138,0;2.4009,-7.1243,0;1.1116,-5.9633,0;1.736,-.0012,0;2.6938,-.3125,0;2.7619,-5.4271,0;1.736,1.0058,0;1.4166,-6.9211,0;3.2858,.5023,0;3.9815,-1.4687,0;3.0028,-1.2636,0;3.9329,-4.1267,0;1.3653,-9.5663,0;4.2921,-2.4247,0;2.3314,-2.0048,0;2.642,-2.9608,0;4.2858,.5024,0;1.0564,-8.6153,0;2.6938,1.3169,0;3.6239,-3.1756,0;2.3435,-9.7743,0;4.911,-4.3346,0;.6962,-10.3094,0;2.6524,-10.7254,0;.7474,-7.6642,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;3.5628,-6.4806,0;1.6305,-4.7406,0;.868,2.0138,0;2.5568,-7.5994,0;.6229,-5.8579,0;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;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;.5808,-8.7697,0;1.5319,-8.4608,0;2.8483,1.7924,0;2.6781,-9.4027,0;3.1415,-10.8293,0;
Duplicates	CHEMBL5199363
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199363.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199363.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199363.sdf