CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101862_p0 (1999)

Formula C₂₃H₂₈N₂O₂

MW 364.49

InChIKey PKLSKWMMKKIEQA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

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 3.67

logP 3.6906

PSA 43.78

MR 116.122

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.68834

PM7_Total_Energy_ev -4165.22605

PM7_Electronic_Energy_ev -36231.37252

PM7_Dipole_Debye 2.26803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.567

PM7_LUMO_Energy_ev -0.508

PM7_COSMO_Area_square_ang 396.8

PM7_COSMO_Volue_cubic_ang 464.46

PM7_Electron_Affinity_ev 0.508

PM7_Ionization_Energy_ev 8.567

PM7_Energy_Gap_ev 8.059

PM7_Global_Hardness_ev 4.0295

PM7_Global_Softness_ev 0.24816974810770567

PM7_Chemical_Potential_ev -4.5375

PM7_Electronigativity_ev 4.5375

PM7_Back_Donation_Energy_ev -1.007375

PM7_Electrophilicity_ev 2.5547718389378336

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

SMILES c1ccc(cc1)C(=O)c2cc(c(c(c2)CN3CCCC3)O)CN4CCCC4

Canonical_SMILES Oc1c(CN2CCCC2)cc(cc1CN1CCCC1)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

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

AuxInfo 1/0/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)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.4882,3.6579,0;4.6229,3.1566,0;5.4925,4.658,0;3.753,3.6605,0;4.6227,5.1618,0;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;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;5.9208,3.4073,0;4.6229,2.6566,0;5.9262,4.9067,0;3.3204,3.4098,0;4.6249,5.6618,0;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 CHEMBL101862_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101862_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101862_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101862_p0.sdf

Formula	C₂₃H₂₈N₂O₂
MW	364.49
InChIKey	PKLSKWMMKKIEQA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
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	3.67
logP	3.6906
PSA	43.78
MR	116.122
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.68834
PM7_Total_Energy_ev	-4165.22605
PM7_Electronic_Energy_ev	-36231.37252
PM7_Dipole_Debye	2.26803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.567
PM7_LUMO_Energy_ev	-0.508
PM7_COSMO_Area_square_ang	396.8
PM7_COSMO_Volue_cubic_ang	464.46
PM7_Electron_Affinity_ev	0.508
PM7_Ionization_Energy_ev	8.567
PM7_Energy_Gap_ev	8.059
PM7_Global_Hardness_ev	4.0295
PM7_Global_Softness_ev	0.24816974810770567
PM7_Chemical_Potential_ev	-4.5375
PM7_Electronigativity_ev	4.5375
PM7_Back_Donation_Energy_ev	-1.007375
PM7_Electrophilicity_ev	2.5547718389378336
OPENEYE_Name	[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)c2cc(c(c(c2)CN3CCCC3)O)CN4CCCC4
Canonical_SMILES	Oc1c(CN2CCCC2)cc(cc1CN1CCCC1)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
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
AuxInfo	1/0/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)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.4882,3.6579,0;4.6229,3.1566,0;5.4925,4.658,0;3.753,3.6605,0;4.6227,5.1618,0;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;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;5.9208,3.4073,0;4.6229,2.6566,0;5.9262,4.9067,0;3.3204,3.4098,0;4.6249,5.6618,0;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	CHEMBL101862_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101862_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101862_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101862_p0.sdf