CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192628_p0_t0 (2535034)

Formula C₂₄H₂₇N₃O₃

MW 405.5

InChIKey FWJKMFGVVVFVNG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 5.9188

PSA 69.28

MR 123.937

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.98263

PM7_Total_Energy_ev -4752.337

PM7_Electronic_Energy_ev -43572.54856

PM7_Dipole_Debye 5.90138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.702

PM7_LUMO_Energy_ev -1.239

PM7_COSMO_Area_square_ang 391.9

PM7_COSMO_Volue_cubic_ang 508.98

PM7_Electron_Affinity_ev 1.239

PM7_Ionization_Energy_ev 7.702

PM7_Energy_Gap_ev 6.463

PM7_Global_Hardness_ev 3.2315

PM7_Global_Softness_ev 0.3094538140182578

PM7_Chemical_Potential_ev -4.4705

PM7_Electronigativity_ev 4.4705

PM7_Back_Donation_Energy_ev -0.807875

PM7_Electrophilicity_ev 3.092274524214761

OPENEYE_Name ~{N},~{N}-dimethyl-4-[(1~{S},2~{S})-1-[[5-(2-methyl-4-nitro-phenyl)-2-furyl]methyl]pyrrolidin-2-yl]aniline

SMILES c1cc(cc(c1c2ccc(o2)CN3CCCC3c4ccc(cc4)N(C)C)C)[N+](=O)[O-]

Canonical_SMILES CN(c1ccc(cc1)[C@@H]1CCCN1Cc1ccc(o1)c1ccc(cc1C)[N](=O)O)C

InChI 1/C24H27N3O3/c1-17-15-20(27(28)29)10-12-22(17)24-13-11-21(30-24)16-26-14-4-5-23(26)18-6-8-19(9-7-18)25(2)3/h6-13,15,23H,4-5,14,16H2,1-3H3

InChI_3D 1S/C24H28N3O3/c1-17-15-20(27(28)29)10-12-22(17)24-13-11-21(30-24)16-26-14-4-5-23(26)18-6-8-19(9-7-18)25(2)3/h6-13,15,23H,4-5,14,16H2,1-3H3,(H,28,29)/t23-/m0/s1

AuxInfo 1/0/N:21,22,23,17,18,2,3,4,5,6,8,1,7,19,9,24,12,11,13,14,16,10,20,15,26,25,27,28,29,30/E:(2,3)(6,7)(8,9)(28,29)/CRV:27.5/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s7;;s1;s2d3;s9d10;s4d5;s6d9;d7s10;d8;;s17;s17;s11s18;s12;;;s16;s19s20s24;s13s22s23;s14;s27;d27;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;/rC:-.1809,6.8045,0;3.0107,-.7578,0;3.7191,.826,0;3.9283,-1.1682,0;4.6367,.4155,0;-.7715,7.6179,0;.9969,5.0858,0;1.3065,4.1334,0;-2.1754,6.5985,0;-.5906,5.8922,0;2.9108,.2372,0;-1.5848,5.7851,0;4.7459,-.5837,0;-1.7718,7.519,0;-.003,5.0831,0;.4977,3.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.9905,4.8711,0;5.7616,-1.9867,0;6.4688,-.4056,0;.4993,2.5426,0;.5008,1.5426,0;5.6588,-.992,0;-2.3593,8.3282,0;-1.9523,9.2416,0;-3.3539,8.224,0;-.3153,4.1327,0;.3165,6.8559,0;2.6052,-1.0504,0;3.667,1.3233,0;3.9782,-1.6657,0;5.0409,.7099,0;-.5667,8.074,0;1.2902,5.4907,0;1.7823,3.9795,0;-2.6726,6.5449,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-2.4475,5.0739,0;-1.5335,4.6683,0;-2.1933,4.4141,0;5.2642,-2.0381,0;6.2589,-1.9353,0;5.813,-2.484,0;6.762,-.8106,0;6.1756,-.0006,0;6.8738,-.1124,0;-.0007,2.5418,0;.9993,2.5434,0;

Duplicates CHEMBL5192628_p0_t0;CHEMBL5207847_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192628_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192628_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192628_p0_t0.sdf

Formula	C₂₄H₂₇N₃O₃
MW	405.5
InChIKey	FWJKMFGVVVFVNG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	5.9188
PSA	69.28
MR	123.937
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.98263
PM7_Total_Energy_ev	-4752.337
PM7_Electronic_Energy_ev	-43572.54856
PM7_Dipole_Debye	5.90138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.702
PM7_LUMO_Energy_ev	-1.239
PM7_COSMO_Area_square_ang	391.9
PM7_COSMO_Volue_cubic_ang	508.98
PM7_Electron_Affinity_ev	1.239
PM7_Ionization_Energy_ev	7.702
PM7_Energy_Gap_ev	6.463
PM7_Global_Hardness_ev	3.2315
PM7_Global_Softness_ev	0.3094538140182578
PM7_Chemical_Potential_ev	-4.4705
PM7_Electronigativity_ev	4.4705
PM7_Back_Donation_Energy_ev	-0.807875
PM7_Electrophilicity_ev	3.092274524214761
OPENEYE_Name	~{N},~{N}-dimethyl-4-[(1~{S},2~{S})-1-[[5-(2-methyl-4-nitro-phenyl)-2-furyl]methyl]pyrrolidin-2-yl]aniline
SMILES	c1cc(cc(c1c2ccc(o2)CN3CCCC3c4ccc(cc4)N(C)C)C)[N+](=O)[O-]
Canonical_SMILES	CN(c1ccc(cc1)[C@@H]1CCCN1Cc1ccc(o1)c1ccc(cc1C)[N](=O)O)C
InChI	1/C24H27N3O3/c1-17-15-20(27(28)29)10-12-22(17)24-13-11-21(30-24)16-26-14-4-5-23(26)18-6-8-19(9-7-18)25(2)3/h6-13,15,23H,4-5,14,16H2,1-3H3
InChI_3D	1S/C24H28N3O3/c1-17-15-20(27(28)29)10-12-22(17)24-13-11-21(30-24)16-26-14-4-5-23(26)18-6-8-19(9-7-18)25(2)3/h6-13,15,23H,4-5,14,16H2,1-3H3,(H,28,29)/t23-/m0/s1
AuxInfo	1/0/N:21,22,23,17,18,2,3,4,5,6,8,1,7,19,9,24,12,11,13,14,16,10,20,15,26,25,27,28,29,30/E:(2,3)(6,7)(8,9)(28,29)/CRV:27.5/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s7;;s1;s2d3;s9d10;s4d5;s6d9;d7s10;d8;;s17;s17;s11s18;s12;;;s16;s19s20s24;s13s22s23;s14;s27;d27;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;/rC:-.1809,6.8045,0;3.0107,-.7578,0;3.7191,.826,0;3.9283,-1.1682,0;4.6367,.4155,0;-.7715,7.6179,0;.9969,5.0858,0;1.3065,4.1334,0;-2.1754,6.5985,0;-.5906,5.8922,0;2.9108,.2372,0;-1.5848,5.7851,0;4.7459,-.5837,0;-1.7718,7.519,0;-.003,5.0831,0;.4977,3.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.9905,4.8711,0;5.7616,-1.9867,0;6.4688,-.4056,0;.4993,2.5426,0;.5008,1.5426,0;5.6588,-.992,0;-2.3593,8.3282,0;-1.9523,9.2416,0;-3.3539,8.224,0;-.3153,4.1327,0;.3165,6.8559,0;2.6052,-1.0504,0;3.667,1.3233,0;3.9782,-1.6657,0;5.0409,.7099,0;-.5667,8.074,0;1.2902,5.4907,0;1.7823,3.9795,0;-2.6726,6.5449,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-2.4475,5.0739,0;-1.5335,4.6683,0;-2.1933,4.4141,0;5.2642,-2.0381,0;6.2589,-1.9353,0;5.813,-2.484,0;6.762,-.8106,0;6.1756,-.0006,0;6.8738,-.1124,0;-.0007,2.5418,0;.9993,2.5434,0;
Duplicates	CHEMBL5192628_p0_t0;CHEMBL5207847_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192628_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192628_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192628_p0_t0.sdf