CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101862_p7 (2000)

Formula C₂₃H₃₀N₂O₂

MW 366.5

InChIKey PKLSKWMMKKIEQA-WCZXTMGANA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 57

Number_Heavy_Atoms 27

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 3.67

logP 4.119

PSA 46.18

MR 118.047

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 301.07371

PM7_Total_Energy_ev -4177.71188

PM7_Electronic_Energy_ev -36714.07508

PM7_Dipole_Debye 17.22083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.169

PM7_LUMO_Energy_ev -6.842

PM7_COSMO_Area_square_ang 405.41

PM7_COSMO_Volue_cubic_ang 471.92

PM7_Electron_Affinity_ev 6.842

PM7_Ionization_Energy_ev 14.169

PM7_Energy_Gap_ev 7.327

PM7_Global_Hardness_ev 3.6635

PM7_Global_Softness_ev 0.2729630135116692

PM7_Chemical_Potential_ev -10.5055

PM7_Electronigativity_ev 10.5055

PM7_Back_Donation_Energy_ev -0.915875

PM7_Electrophilicity_ev 15.06285386242664

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

SMILES c1ccc(cc1)C(=O)c2cc(c(c(c2)C[NH+]3CCCC3)O)C[NH+]4CCCC4

Canonical_SMILES Oc1c(C[NH+]2CCCC2)cc(cc1C[NH+]1CCCC1)C(=O)c1ccccc1

InChI 1/C23H28N2O2/c26-22(18-8-2-1-3-9-18)19-14-20(16-24-10-4-5-11-24)23(27)21(15-19)17-25-12-6-7-13-25/h1-3,8-9,14-15,27H,4-7,10-13,16-17H2/p+2/fC23H30N2O2/h24-25H/q+2

InChI_3D 1S/C23H28N2O2/c26-22(18-8-2-1-3-9-18)19-14-20(16-24-10-4-5-11-24)23(27)21(15-19)17-25-12-6-7-13-25/h1-3,8-9,14-15,27H,4-7,10-13,16-17H2/p+2

AuxInfo 1/1/N:1,2,3,14,15,16,17,4,5,18,19,20,21,6,7,22,23,8,9,10,11,13,12,24,25,26,27/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(20,21)(24,25)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d7;d10s11;s8s9;;s14;;s16;s14;s15;s16;s17;s10;s11;s18s19s22;s20s21s23;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s24;s25;/rC:2.2855,7.0095,0;1.9785,6.0578,0;1.6191,7.7552,0;.9951,5.8496,0;.6357,7.5469,0;-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;-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;2.7747,7.1131,0;2.3133,5.6864,0;1.7747,8.2303,0;.8416,5.3737,0;.3025,7.9198,0;-.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 CHEMBL101862_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101862_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101862_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101862_p7.sdf

Formula	C₂₃H₃₀N₂O₂
MW	366.5
InChIKey	PKLSKWMMKKIEQA-WCZXTMGANA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	57
Number_Heavy_Atoms	27
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	3.67
logP	4.119
PSA	46.18
MR	118.047
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	301.07371
PM7_Total_Energy_ev	-4177.71188
PM7_Electronic_Energy_ev	-36714.07508
PM7_Dipole_Debye	17.22083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.169
PM7_LUMO_Energy_ev	-6.842
PM7_COSMO_Area_square_ang	405.41
PM7_COSMO_Volue_cubic_ang	471.92
PM7_Electron_Affinity_ev	6.842
PM7_Ionization_Energy_ev	14.169
PM7_Energy_Gap_ev	7.327
PM7_Global_Hardness_ev	3.6635
PM7_Global_Softness_ev	0.2729630135116692
PM7_Chemical_Potential_ev	-10.5055
PM7_Electronigativity_ev	10.5055
PM7_Back_Donation_Energy_ev	-0.915875
PM7_Electrophilicity_ev	15.06285386242664
OPENEYE_Name	[4-hydroxy-3,5-bis(pyrrolidin-1-ium-1-ylmethyl)phenyl]-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)c2cc(c(c(c2)C[NH+]3CCCC3)O)C[NH+]4CCCC4
Canonical_SMILES	Oc1c(C[NH+]2CCCC2)cc(cc1C[NH+]1CCCC1)C(=O)c1ccccc1
InChI	1/C23H28N2O2/c26-22(18-8-2-1-3-9-18)19-14-20(16-24-10-4-5-11-24)23(27)21(15-19)17-25-12-6-7-13-25/h1-3,8-9,14-15,27H,4-7,10-13,16-17H2/p+2/fC23H30N2O2/h24-25H/q+2
InChI_3D	1S/C23H28N2O2/c26-22(18-8-2-1-3-9-18)19-14-20(16-24-10-4-5-11-24)23(27)21(15-19)17-25-12-6-7-13-25/h1-3,8-9,14-15,27H,4-7,10-13,16-17H2/p+2
AuxInfo	1/1/N:1,2,3,14,15,16,17,4,5,18,19,20,21,6,7,22,23,8,9,10,11,13,12,24,25,26,27/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(20,21)(24,25)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d7;d10s11;s8s9;;s14;;s16;s14;s15;s16;s17;s10;s11;s18s19s22;s20s21s23;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s24;s25;/rC:2.2855,7.0095,0;1.9785,6.0578,0;1.6191,7.7552,0;.9951,5.8496,0;.6357,7.5469,0;-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;-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;2.7747,7.1131,0;2.3133,5.6864,0;1.7747,8.2303,0;.8416,5.3737,0;.3025,7.9198,0;-.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	CHEMBL101862_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101862_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101862_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101862_p7.sdf