CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103809_p7 (3921)

Formula C₂₃H₂₉ClN₂O₂

MW 400.95

InChIKey ZBUBSBVMJWYOQU-KUMQCKEANA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 4.7724

PSA 46.18

MR 123.057

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 294.64275

PM7_Total_Energy_ev -4431.13628

PM7_Electronic_Energy_ev -38723.87836

PM7_Dipole_Debye 24.17421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.847

PM7_LUMO_Energy_ev -6.916

PM7_COSMO_Area_square_ang 425.25

PM7_COSMO_Volue_cubic_ang 495.44

PM7_Electron_Affinity_ev 6.916

PM7_Ionization_Energy_ev 13.847

PM7_Energy_Gap_ev 6.931

PM7_Global_Hardness_ev 3.4655

PM7_Global_Softness_ev 0.28855864954552013

PM7_Chemical_Potential_ev -10.3815

PM7_Electronigativity_ev 10.3815

PM7_Back_Donation_Energy_ev -0.866375

PM7_Electrophilicity_ev 15.549782462848073

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

SMILES c1cc(ccc1C(=O)c2cc(c(c(c2)C[NH+]3CCCC3)O)C[NH+]4CCCC4)Cl

Canonical_SMILES Clc1ccc(cc1)C(=O)c1cc(C[NH+]2CCCC2)c(c(c1)C[NH+]1CCCC1)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/p+2/fC23H29ClN2O2/h25-26H/q+2

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/p+2

AuxInfo 1/1/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)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+N+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;s25;/rC:.6257,7.5448,0;.9851,5.8475,0;1.6091,7.753,0;1.9685,6.0557,0;-1.0324,4.538,0;-2.682,5.0754,0;.3187,6.5931,0;-1.7031,5.2798,0;-1.3437,3.5823,0;-2.9934,4.1197,0;-2.3258,3.3682,0;2.2855,7.0095,0;-1.3933,6.2306,0;;1.0015,0,0;-6.7638,4.7694,0;-7.2697,3.905,0;-.3065,.9518,0;1.3133,.9518,0;-5.7875,4.5531,0;-6.6057,3.1552,0;-.673,2.8406,0;-3.9723,3.9154,0;.5008,1.5426,0;-5.6854,3.558,0;-2.0619,6.9742,0;-2.6356,2.4174,0;3.2638,7.2167,0;.2909,7.9162,0;.8296,5.3723,0;1.7626,8.2289,0;2.3017,5.6829,0;-.5434,4.6423,0;-3.0158,5.4478,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-7.2192,4.9758,0;-6.6057,5.2437,0;-7.607,3.536,0;-7.6722,4.2016,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-5.7321,5.0501,0;-5.2876,4.5509,0;-6.3587,2.7204,0;-7.0125,2.8644,0;-.3021,3.1759,0;-1.0438,2.5052,0;-3.8702,3.426,0;-4.0744,4.4049,0;-2.3013,2.0456,0;.835,1.9145,0;-5.5333,3.0817,0;

Duplicates CHEMBL103809_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103809_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103809_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103809_p7.sdf

Formula	C₂₃H₂₉ClN₂O₂
MW	400.95
InChIKey	ZBUBSBVMJWYOQU-KUMQCKEANA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	4.7724
PSA	46.18
MR	123.057
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	294.64275
PM7_Total_Energy_ev	-4431.13628
PM7_Electronic_Energy_ev	-38723.87836
PM7_Dipole_Debye	24.17421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.847
PM7_LUMO_Energy_ev	-6.916
PM7_COSMO_Area_square_ang	425.25
PM7_COSMO_Volue_cubic_ang	495.44
PM7_Electron_Affinity_ev	6.916
PM7_Ionization_Energy_ev	13.847
PM7_Energy_Gap_ev	6.931
PM7_Global_Hardness_ev	3.4655
PM7_Global_Softness_ev	0.28855864954552013
PM7_Chemical_Potential_ev	-10.3815
PM7_Electronigativity_ev	10.3815
PM7_Back_Donation_Energy_ev	-0.866375
PM7_Electrophilicity_ev	15.549782462848073
OPENEYE_Name	(4-chlorophenyl)-[4-hydroxy-3,5-bis(pyrrolidin-1-ium-1-ylmethyl)phenyl]methanone
SMILES	c1cc(ccc1C(=O)c2cc(c(c(c2)C[NH+]3CCCC3)O)C[NH+]4CCCC4)Cl
Canonical_SMILES	Clc1ccc(cc1)C(=O)c1cc(C[NH+]2CCCC2)c(c(c1)C[NH+]1CCCC1)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/p+2/fC23H29ClN2O2/h25-26H/q+2
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/p+2
AuxInfo	1/1/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)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+N+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;s25;/rC:.6257,7.5448,0;.9851,5.8475,0;1.6091,7.753,0;1.9685,6.0557,0;-1.0324,4.538,0;-2.682,5.0754,0;.3187,6.5931,0;-1.7031,5.2798,0;-1.3437,3.5823,0;-2.9934,4.1197,0;-2.3258,3.3682,0;2.2855,7.0095,0;-1.3933,6.2306,0;;1.0015,0,0;-6.7638,4.7694,0;-7.2697,3.905,0;-.3065,.9518,0;1.3133,.9518,0;-5.7875,4.5531,0;-6.6057,3.1552,0;-.673,2.8406,0;-3.9723,3.9154,0;.5008,1.5426,0;-5.6854,3.558,0;-2.0619,6.9742,0;-2.6356,2.4174,0;3.2638,7.2167,0;.2909,7.9162,0;.8296,5.3723,0;1.7626,8.2289,0;2.3017,5.6829,0;-.5434,4.6423,0;-3.0158,5.4478,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-7.2192,4.9758,0;-6.6057,5.2437,0;-7.607,3.536,0;-7.6722,4.2016,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-5.7321,5.0501,0;-5.2876,4.5509,0;-6.3587,2.7204,0;-7.0125,2.8644,0;-.3021,3.1759,0;-1.0438,2.5052,0;-3.8702,3.426,0;-4.0744,4.4049,0;-2.3013,2.0456,0;.835,1.9145,0;-5.5333,3.0817,0;
Duplicates	CHEMBL103809_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103809_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103809_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103809_p7.sdf