CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192616_p0 (2535022)

Formula C₁₆H₂₀N₂O

MW 256.35

InChIKey JHIDIJNZWSFOAD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 2.1686

PSA 26.71

MR 86.48

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.53617

PM7_Total_Energy_ev -2902.25287

PM7_Electronic_Energy_ev -21185.14145

PM7_Dipole_Debye 2.16707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.192

PM7_LUMO_Energy_ev -0.455

PM7_COSMO_Area_square_ang 289.55

PM7_COSMO_Volue_cubic_ang 326.46

PM7_Electron_Affinity_ev 0.455

PM7_Ionization_Energy_ev 8.192

PM7_Energy_Gap_ev 7.737

PM7_Global_Hardness_ev 3.8685

PM7_Global_Softness_ev 0.2584981258885873

PM7_Chemical_Potential_ev -4.3235

PM7_Electronigativity_ev 4.3235

PM7_Back_Donation_Energy_ev -0.967125

PM7_Electrophilicity_ev 2.4160077872560426

OPENEYE_Name 2-[(4-methylpiperazin-1-yl)methyl]naphthalen-1-ol

SMILES c1ccc2c(c1)ccc(c2O)CN3CCN(CC3)C

Canonical_SMILES CN1CCN(CC1)Cc1ccc2c(c1O)cccc2

InChI 1/C16H20N2O/c1-17-8-10-18(11-9-17)12-14-7-6-13-4-2-3-5-15(13)16(14)19/h2-7,19H,8-12H2,1H3

InChI_3D 1S/C16H20N2O/c1-17-8-10-18(11-9-17)12-14-7-6-13-4-2-3-5-15(13)16(14)19/h2-7,19H,8-12H2,1H3

AuxInfo 1/0/N:15,1,2,3,4,5,6,11,12,13,14,16,7,9,8,10,17,18,19/E:(8,9)(10,11)/rA:39nCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;;;s11;s12;;s9;s11s12s15;s13s14s16;s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s19;/rC:1.7322,7.0245,0;2.6031,6.5214,0;.867,6.522,0;2.6086,5.5158,0;-.0023,5.0194,0;-.0041,4.0146,0;.8633,5.5203,0;1.7348,5.0184,0;.8674,3.5126,0;1.7406,4.0155,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;2.6078,3.5176,0;1.7317,7.5245,0;3.0354,6.7725,0;.4342,6.7722,0;3.0415,5.2657,0;-.4352,5.2696,0;-.4372,3.7647,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;3.0402,3.7687,0;

Duplicates CHEMBL5192616_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192616_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192616_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192616_p0.sdf

Formula	C₁₆H₂₀N₂O
MW	256.35
InChIKey	JHIDIJNZWSFOAD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	2.1686
PSA	26.71
MR	86.48
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.53617
PM7_Total_Energy_ev	-2902.25287
PM7_Electronic_Energy_ev	-21185.14145
PM7_Dipole_Debye	2.16707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.192
PM7_LUMO_Energy_ev	-0.455
PM7_COSMO_Area_square_ang	289.55
PM7_COSMO_Volue_cubic_ang	326.46
PM7_Electron_Affinity_ev	0.455
PM7_Ionization_Energy_ev	8.192
PM7_Energy_Gap_ev	7.737
PM7_Global_Hardness_ev	3.8685
PM7_Global_Softness_ev	0.2584981258885873
PM7_Chemical_Potential_ev	-4.3235
PM7_Electronigativity_ev	4.3235
PM7_Back_Donation_Energy_ev	-0.967125
PM7_Electrophilicity_ev	2.4160077872560426
OPENEYE_Name	2-[(4-methylpiperazin-1-yl)methyl]naphthalen-1-ol
SMILES	c1ccc2c(c1)ccc(c2O)CN3CCN(CC3)C
Canonical_SMILES	CN1CCN(CC1)Cc1ccc2c(c1O)cccc2
InChI	1/C16H20N2O/c1-17-8-10-18(11-9-17)12-14-7-6-13-4-2-3-5-15(13)16(14)19/h2-7,19H,8-12H2,1H3
InChI_3D	1S/C16H20N2O/c1-17-8-10-18(11-9-17)12-14-7-6-13-4-2-3-5-15(13)16(14)19/h2-7,19H,8-12H2,1H3
AuxInfo	1/0/N:15,1,2,3,4,5,6,11,12,13,14,16,7,9,8,10,17,18,19/E:(8,9)(10,11)/rA:39nCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;;;s11;s12;;s9;s11s12s15;s13s14s16;s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s19;/rC:1.7322,7.0245,0;2.6031,6.5214,0;.867,6.522,0;2.6086,5.5158,0;-.0023,5.0194,0;-.0041,4.0146,0;.8633,5.5203,0;1.7348,5.0184,0;.8674,3.5126,0;1.7406,4.0155,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;2.6078,3.5176,0;1.7317,7.5245,0;3.0354,6.7725,0;.4342,6.7722,0;3.0415,5.2657,0;-.4352,5.2696,0;-.4372,3.7647,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;3.0402,3.7687,0;
Duplicates	CHEMBL5192616_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192616_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192616_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192616_p0.sdf