CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103809_p0 (3920)

Formula C₂₃H₂₇ClN₂O₂

MW 398.93

InChIKey ZBUBSBVMJWYOQU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 4.344

PSA 43.78

MR 121.132

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.08973

PM7_Total_Energy_ev -4418.77815

PM7_Electronic_Energy_ev -38288.85603

PM7_Dipole_Debye 2.97446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.639

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 416.37

PM7_COSMO_Volue_cubic_ang 487.8

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 8.639

PM7_Energy_Gap_ev 7.797

PM7_Global_Hardness_ev 3.8985

PM7_Global_Softness_ev 0.25650891368475054

PM7_Chemical_Potential_ev -4.7405

PM7_Electronigativity_ev 4.7405

PM7_Back_Donation_Energy_ev -0.974625

PM7_Electrophilicity_ev 2.882177792740798

OPENEYE_Name (4-chlorophenyl)-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]methanone

SMILES c1cc(ccc1C(=O)c2cc(c(c(c2)CN3CCCC3)O)CN4CCCC4)Cl

Canonical_SMILES Clc1ccc(cc1)C(=O)c1cc(CN2CCCC2)c(c(c1)CN1CCCC1)O

InChI 1/C23H27ClN2O2/c24-21-7-5-17(6-8-21)22(27)18-13-19(15-25-9-1-2-10-25)23(28)20(14-18)16-26-11-3-4-12-26/h5-8,13-14,28H,1-4,9-12,15-16H2

InChI_3D 1S/C23H27ClN2O2/c24-21-7-5-17(6-8-21)22(27)18-13-19(15-25-9-1-2-10-25)23(28)20(14-18)16-26-11-3-4-12-26/h5-8,13-14,28H,1-4,9-12,15-16H2

AuxInfo 1/0/N:14,15,16,17,1,2,3,4,18,19,20,21,5,6,22,23,7,8,9,10,12,13,11,28,24,25,26,27/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(19,20)(25,26)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s5;d6;d9s10;s3d4;s7s8;;s14;;s16;s14;s15;s16;s17;s9;s10;s18s19s22;s20s21s23;d13;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:4.6139,5.1669,0;3.7442,3.6656,0;5.4837,4.6631,0;4.614,3.1617,0;1.369,4.044,0;.5036,5.5477,0;3.7485,4.6656,0;1.3675,5.044,0;.4977,3.5426,0;-.3676,5.0464,0;-.375,4.0413,0;5.4882,3.6579,0;2.2342,5.5428,0;;1.0015,0,0;-3.1737,7.2653,0;-3.6795,6.401,0;-.3065,.9518,0;1.3133,.9518,0;-2.1974,7.0491,0;-3.0156,5.6511,0;.4993,2.5426,0;-1.2315,5.5502,0;.5008,1.5426,0;-2.0953,6.0539,0;2.2357,6.5428,0;-1.2417,3.5425,0;6.3535,3.1567,0;4.6138,5.6669,0;3.3105,3.4168,0;5.9163,4.9137,0;4.6118,2.6618,0;1.802,3.794,0;.5051,6.0477,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.6291,7.4718,0;-3.0155,7.7397,0;-4.0169,6.0319,0;-4.0821,6.6976,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.1419,7.546,0;-1.6974,7.0469,0;-2.7686,5.2164,0;-3.4223,5.3603,0;.9993,2.5434,0;-.0007,2.5418,0;-1.4833,5.1183,0;-.9796,5.9821,0;-1.2424,3.0425,0;

Duplicates CHEMBL103809_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103809_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103809_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103809_p0.sdf

Formula	C₂₃H₂₇ClN₂O₂
MW	398.93
InChIKey	ZBUBSBVMJWYOQU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	4.344
PSA	43.78
MR	121.132
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.08973
PM7_Total_Energy_ev	-4418.77815
PM7_Electronic_Energy_ev	-38288.85603
PM7_Dipole_Debye	2.97446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.639
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	416.37
PM7_COSMO_Volue_cubic_ang	487.8
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	8.639
PM7_Energy_Gap_ev	7.797
PM7_Global_Hardness_ev	3.8985
PM7_Global_Softness_ev	0.25650891368475054
PM7_Chemical_Potential_ev	-4.7405
PM7_Electronigativity_ev	4.7405
PM7_Back_Donation_Energy_ev	-0.974625
PM7_Electrophilicity_ev	2.882177792740798
OPENEYE_Name	(4-chlorophenyl)-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]methanone
SMILES	c1cc(ccc1C(=O)c2cc(c(c(c2)CN3CCCC3)O)CN4CCCC4)Cl
Canonical_SMILES	Clc1ccc(cc1)C(=O)c1cc(CN2CCCC2)c(c(c1)CN1CCCC1)O
InChI	1/C23H27ClN2O2/c24-21-7-5-17(6-8-21)22(27)18-13-19(15-25-9-1-2-10-25)23(28)20(14-18)16-26-11-3-4-12-26/h5-8,13-14,28H,1-4,9-12,15-16H2
InChI_3D	1S/C23H27ClN2O2/c24-21-7-5-17(6-8-21)22(27)18-13-19(15-25-9-1-2-10-25)23(28)20(14-18)16-26-11-3-4-12-26/h5-8,13-14,28H,1-4,9-12,15-16H2
AuxInfo	1/0/N:14,15,16,17,1,2,3,4,18,19,20,21,5,6,22,23,7,8,9,10,12,13,11,28,24,25,26,27/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(19,20)(25,26)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s5;d6;d9s10;s3d4;s7s8;;s14;;s16;s14;s15;s16;s17;s9;s10;s18s19s22;s20s21s23;d13;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:4.6139,5.1669,0;3.7442,3.6656,0;5.4837,4.6631,0;4.614,3.1617,0;1.369,4.044,0;.5036,5.5477,0;3.7485,4.6656,0;1.3675,5.044,0;.4977,3.5426,0;-.3676,5.0464,0;-.375,4.0413,0;5.4882,3.6579,0;2.2342,5.5428,0;;1.0015,0,0;-3.1737,7.2653,0;-3.6795,6.401,0;-.3065,.9518,0;1.3133,.9518,0;-2.1974,7.0491,0;-3.0156,5.6511,0;.4993,2.5426,0;-1.2315,5.5502,0;.5008,1.5426,0;-2.0953,6.0539,0;2.2357,6.5428,0;-1.2417,3.5425,0;6.3535,3.1567,0;4.6138,5.6669,0;3.3105,3.4168,0;5.9163,4.9137,0;4.6118,2.6618,0;1.802,3.794,0;.5051,6.0477,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.6291,7.4718,0;-3.0155,7.7397,0;-4.0169,6.0319,0;-4.0821,6.6976,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.1419,7.546,0;-1.6974,7.0469,0;-2.7686,5.2164,0;-3.4223,5.3603,0;.9993,2.5434,0;-.0007,2.5418,0;-1.4833,5.1183,0;-.9796,5.9821,0;-1.2424,3.0425,0;
Duplicates	CHEMBL103809_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103809_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103809_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103809_p0.sdf