CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192616_p7 (2535023)

Formula C₁₆H₂₁N₂O

MW 257.35

InChIKey JHIDIJNZWSFOAD-AVAGCWPGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 2.3828

PSA 27.91

MR 87.4427

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.96463

PM7_Total_Energy_ev -2909.73084

PM7_Electronic_Energy_ev -21594.53905

PM7_Dipole_Debye 4.62202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.645

PM7_LUMO_Energy_ev -3.925

PM7_COSMO_Area_square_ang 290

PM7_COSMO_Volue_cubic_ang 332.64

PM7_Electron_Affinity_ev 3.925

PM7_Ionization_Energy_ev 11.645

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -7.785

PM7_Electronigativity_ev 7.785

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 7.850547279792746

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

SMILES c1ccc2c(c1)ccc(c2O)C[NH+]3CCN(CC3)C

Canonical_SMILES CN1CC[NH+](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/p+1/fC16H21N2O/h18H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:-2.5055,6.8589,0;-1.5153,7.0352,0;-2.8434,5.9172,0;-.8633,6.2697,0;-2.5402,4.2079,0;-1.8942,3.4383,0;-2.201,5.1487,0;-1.2111,5.3262,0;-.9043,3.6158,0;-.5605,4.563,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;.4235,4.7409,0;-2.828,7.2409,0;-1.3464,7.5058,0;-3.3357,5.8297,0;-.371,6.3573,0;-3.0325,4.1204,0;-2.0645,2.9681,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;.5925,5.2115,0;1.1895,1.895,0;

Duplicates CHEMBL5192616_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192616_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192616_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192616_p7.sdf

Formula	C₁₆H₂₁N₂O
MW	257.35
InChIKey	JHIDIJNZWSFOAD-AVAGCWPGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	2.3828
PSA	27.91
MR	87.4427
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.96463
PM7_Total_Energy_ev	-2909.73084
PM7_Electronic_Energy_ev	-21594.53905
PM7_Dipole_Debye	4.62202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.645
PM7_LUMO_Energy_ev	-3.925
PM7_COSMO_Area_square_ang	290
PM7_COSMO_Volue_cubic_ang	332.64
PM7_Electron_Affinity_ev	3.925
PM7_Ionization_Energy_ev	11.645
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-7.785
PM7_Electronigativity_ev	7.785
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	7.850547279792746
OPENEYE_Name	2-[(4-methylpiperazin-1-ium-1-yl)methyl]naphthalen-1-ol
SMILES	c1ccc2c(c1)ccc(c2O)C[NH+]3CCN(CC3)C
Canonical_SMILES	CN1CC[NH+](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/p+1/fC16H21N2O/h18H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:-2.5055,6.8589,0;-1.5153,7.0352,0;-2.8434,5.9172,0;-.8633,6.2697,0;-2.5402,4.2079,0;-1.8942,3.4383,0;-2.201,5.1487,0;-1.2111,5.3262,0;-.9043,3.6158,0;-.5605,4.563,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;.4235,4.7409,0;-2.828,7.2409,0;-1.3464,7.5058,0;-3.3357,5.8297,0;-.371,6.3573,0;-3.0325,4.1204,0;-2.0645,2.9681,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;.5925,5.2115,0;1.1895,1.895,0;
Duplicates	CHEMBL5192616_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192616_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192616_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192616_p7.sdf