CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196376_p7 (2539160)

Formula C₁₉H₂₆ClN₂O

MW 333.88

InChIKey DMUMVXHCBXGEKL-XEBGJFHQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 3.9395

PSA 24.75

MR 102.583

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.24444

PM7_Total_Energy_ev -3613.37822

PM7_Electronic_Energy_ev -29902.13582

PM7_Dipole_Debye 7.1665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.642

PM7_LUMO_Energy_ev -3.955

PM7_COSMO_Area_square_ang 351.53

PM7_COSMO_Volue_cubic_ang 419.03

PM7_Electron_Affinity_ev 3.955

PM7_Ionization_Energy_ev 12.642

PM7_Energy_Gap_ev 8.687

PM7_Global_Hardness_ev 4.3435

PM7_Global_Softness_ev 0.23022907793254288

PM7_Chemical_Potential_ev -8.2985

PM7_Electronigativity_ev 8.2985

PM7_Back_Donation_Energy_ev -1.085875

PM7_Electrophilicity_ev 7.927374496373892

OPENEYE_Name (1~{R},5~{S})-1-[(4-chlorophenyl)methyl]-7-cyclopentyl-7-aza-1-azoniaspiro[4.4]nonan-6-one

SMILES c1cc(ccc1C[NH+]2CCCC23C(=O)N(CC3)C4CCCC4)Cl

Canonical_SMILES Clc1ccc(cc1)C[N@H+]1CCC[C@]21CCN(C2=O)C1CCCC1

InChI 1/C19H25ClN2O/c20-16-8-6-15(7-9-16)14-21-12-3-10-19(21)11-13-22(18(19)23)17-4-1-2-5-17/h6-9,17H,1-5,10-14H2/p+1/fC19H26ClN2O/h21H/q+1

InChI_3D 1S/C19H25ClN2O/c20-16-8-6-15(7-9-16)14-21-12-3-10-19(21)11-13-22(18(19)23)17-4-1-2-5-17/h6-9,17H,1-5,10-14H2/p+1/t19-/m0/s1

AuxInfo 1/1/N:8,9,10,11,12,1,2,3,4,13,14,15,16,19,5,6,17,7,18,23,21,20,22/E:(1,2)(4,5)(6,7)(8,9)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s8;s9;s10;;s10;s14;s11s12;s7s13s14;s5;s7s16s17;s15s18s19;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s21;/rC:-1.1424,3.9288,0;.4462,4.6265,0;-1.5466,4.8492,0;.0419,5.5468,0;-.1481,3.8222,0;-.9565,5.6628,0;2.1336,-.3137,0;4.3427,-2.6311,0;5.3218,-2.4196,0;;3.8372,-1.7667,0;5.4215,-1.4201,0;.9496,-.3137,0;2.1254,1.3043,0;.0051,1.0001,0;3.0781,1.0001,0;4.5041,-1.0215,0;1.5416,.4923,0;.2541,2.9066,0;3.0832,0,0;.9578,1.3043,0;1.8294,-1.2663,0;-1.3586,6.5784,0;-1.4377,3.5254,0;.9431,4.571,0;-2.0437,4.9025,0;.3391,5.949,0;4.4992,-3.106,0;3.887,-2.8367,0;5.8218,-2.4173,0;5.376,-2.9166,0;-.1064,-.4886,0;-.497,.0548,0;3.4341,-2.0625,0;3.5012,-1.3964,0;5.5723,-.9434,0;5.9113,-1.5208,0;1.3813,-.5659,0;.744,-.7695,0;1.6911,1.5521,0;2.3265,1.7621,0;-.4924,.9504,0;-.0964,1.4897,0;3.1796,1.4897,0;3.5756,.9504,0;4.7511,-.5868,0;.7119,3.1076,0;-.2037,2.7055,0;1.3921,1.5521,0;

Duplicates CHEMBL5196376_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196376_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196376_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196376_p7.sdf

Formula	C₁₉H₂₆ClN₂O
MW	333.88
InChIKey	DMUMVXHCBXGEKL-XEBGJFHQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	3.9395
PSA	24.75
MR	102.583
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.24444
PM7_Total_Energy_ev	-3613.37822
PM7_Electronic_Energy_ev	-29902.13582
PM7_Dipole_Debye	7.1665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.642
PM7_LUMO_Energy_ev	-3.955
PM7_COSMO_Area_square_ang	351.53
PM7_COSMO_Volue_cubic_ang	419.03
PM7_Electron_Affinity_ev	3.955
PM7_Ionization_Energy_ev	12.642
PM7_Energy_Gap_ev	8.687
PM7_Global_Hardness_ev	4.3435
PM7_Global_Softness_ev	0.23022907793254288
PM7_Chemical_Potential_ev	-8.2985
PM7_Electronigativity_ev	8.2985
PM7_Back_Donation_Energy_ev	-1.085875
PM7_Electrophilicity_ev	7.927374496373892
OPENEYE_Name	(1~{R},5~{S})-1-[(4-chlorophenyl)methyl]-7-cyclopentyl-7-aza-1-azoniaspiro[4.4]nonan-6-one
SMILES	c1cc(ccc1C[NH+]2CCCC23C(=O)N(CC3)C4CCCC4)Cl
Canonical_SMILES	Clc1ccc(cc1)C[N@H+]1CCC[C@]21CCN(C2=O)C1CCCC1
InChI	1/C19H25ClN2O/c20-16-8-6-15(7-9-16)14-21-12-3-10-19(21)11-13-22(18(19)23)17-4-1-2-5-17/h6-9,17H,1-5,10-14H2/p+1/fC19H26ClN2O/h21H/q+1
InChI_3D	1S/C19H25ClN2O/c20-16-8-6-15(7-9-16)14-21-12-3-10-19(21)11-13-22(18(19)23)17-4-1-2-5-17/h6-9,17H,1-5,10-14H2/p+1/t19-/m0/s1
AuxInfo	1/1/N:8,9,10,11,12,1,2,3,4,13,14,15,16,19,5,6,17,7,18,23,21,20,22/E:(1,2)(4,5)(6,7)(8,9)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s8;s9;s10;;s10;s14;s11s12;s7s13s14;s5;s7s16s17;s15s18s19;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s21;/rC:-1.1424,3.9288,0;.4462,4.6265,0;-1.5466,4.8492,0;.0419,5.5468,0;-.1481,3.8222,0;-.9565,5.6628,0;2.1336,-.3137,0;4.3427,-2.6311,0;5.3218,-2.4196,0;;3.8372,-1.7667,0;5.4215,-1.4201,0;.9496,-.3137,0;2.1254,1.3043,0;.0051,1.0001,0;3.0781,1.0001,0;4.5041,-1.0215,0;1.5416,.4923,0;.2541,2.9066,0;3.0832,0,0;.9578,1.3043,0;1.8294,-1.2663,0;-1.3586,6.5784,0;-1.4377,3.5254,0;.9431,4.571,0;-2.0437,4.9025,0;.3391,5.949,0;4.4992,-3.106,0;3.887,-2.8367,0;5.8218,-2.4173,0;5.376,-2.9166,0;-.1064,-.4886,0;-.497,.0548,0;3.4341,-2.0625,0;3.5012,-1.3964,0;5.5723,-.9434,0;5.9113,-1.5208,0;1.3813,-.5659,0;.744,-.7695,0;1.6911,1.5521,0;2.3265,1.7621,0;-.4924,.9504,0;-.0964,1.4897,0;3.1796,1.4897,0;3.5756,.9504,0;4.7511,-.5868,0;.7119,3.1076,0;-.2037,2.7055,0;1.3921,1.5521,0;
Duplicates	CHEMBL5196376_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196376_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196376_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196376_p7.sdf