CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100128_p7 (135)

Formula C₁₇H₂₈NO

MW 262.41

InChIKey NOFGLLGUWQPVGG-KGIRZMHPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 2.2004

PSA 24.67

MR 83.6997

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.38513

PM7_Total_Energy_ev -2942.2618

PM7_Electronic_Energy_ev -23285.70244

PM7_Dipole_Debye 9.80675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.598

PM7_LUMO_Energy_ev -3.556

PM7_COSMO_Area_square_ang 319.8

PM7_COSMO_Volue_cubic_ang 363.99

PM7_Electron_Affinity_ev 3.556

PM7_Ionization_Energy_ev 11.598

PM7_Energy_Gap_ev 8.042

PM7_Global_Hardness_ev 4.021

PM7_Global_Softness_ev 0.2486943546381497

PM7_Chemical_Potential_ev -7.577

PM7_Electronigativity_ev 7.577

PM7_Back_Donation_Energy_ev -1.00525

PM7_Electrophilicity_ev 7.138886968415817

OPENEYE_Name [(2~{R},3~{R})-7-hydroxy-3-methyl-tetralin-2-yl]-dipropyl-ammonium

SMILES c1cc(cc2c1CC(C(C2)[NH+](CCC)CCC)C)O

Canonical_SMILES CCC[NH+]([C@@H]1Cc2cc(O)ccc2C[C@H]1C)CCC

InChI 1/C17H27NO/c1-4-8-18(9-5-2)17-12-15-11-16(19)7-6-14(15)10-13(17)3/h6-7,11,13,17,19H,4-5,8-10,12H2,1-3H3/p+1/fC17H28NO/h18H/q+1

InChI_3D 1S/C17H27NO/c1-4-8-18(9-5-2)17-12-15-11-16(19)7-6-14(15)10-13(17)3/h6-7,11,13,17,19H,4-5,8-10,12H2,1-3H3/p+1/t13-,17-/m1/s1

AuxInfo 1/1/N:12,13,11,14,15,1,2,16,17,7,3,8,9,4,5,6,10,18,19/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7;s8s9;s9;;;s12;s13;s14;s15;s10s16s17;s6;s1;s2;s3;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s18;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.0724,-1.6426,0;6.8912,1.6261,0;5.0984,5.4713,0;5.9515,1.9681,0;4.7563,4.5317,0;5.0118,2.3102,0;4.4142,3.592,0;4.0722,2.6523,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.966,.9214,0;4.5423,-1.4719,0;4.2431,-2.1126,0;3.6024,-1.8133,0;7.0622,2.0959,0;6.7201,1.1562,0;7.361,1.455,0;4.6286,5.6424,0;5.5682,5.3003,0;5.2695,5.9412,0;5.7804,1.4983,0;6.1225,2.438,0;5.2262,4.3606,0;4.2865,4.7027,0;4.8408,1.8404,0;5.1829,2.7801,0;4.8841,3.4209,0;3.9444,3.763,0;-1.2998,1.2519,0;3.6023,2.8234,0;

Duplicates CHEMBL100128_p7;CHEMBL2115045_p7;CHEMBL2115467_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100128_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100128_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100128_p7.sdf

Formula	C₁₇H₂₈NO
MW	262.41
InChIKey	NOFGLLGUWQPVGG-KGIRZMHPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	2.2004
PSA	24.67
MR	83.6997
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.38513
PM7_Total_Energy_ev	-2942.2618
PM7_Electronic_Energy_ev	-23285.70244
PM7_Dipole_Debye	9.80675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.598
PM7_LUMO_Energy_ev	-3.556
PM7_COSMO_Area_square_ang	319.8
PM7_COSMO_Volue_cubic_ang	363.99
PM7_Electron_Affinity_ev	3.556
PM7_Ionization_Energy_ev	11.598
PM7_Energy_Gap_ev	8.042
PM7_Global_Hardness_ev	4.021
PM7_Global_Softness_ev	0.2486943546381497
PM7_Chemical_Potential_ev	-7.577
PM7_Electronigativity_ev	7.577
PM7_Back_Donation_Energy_ev	-1.00525
PM7_Electrophilicity_ev	7.138886968415817
OPENEYE_Name	[(2~{R},3~{R})-7-hydroxy-3-methyl-tetralin-2-yl]-dipropyl-ammonium
SMILES	c1cc(cc2c1CC(C(C2)[NH+](CCC)CCC)C)O
Canonical_SMILES	CCC[NH+]([C@@H]1Cc2cc(O)ccc2C[C@H]1C)CCC
InChI	1/C17H27NO/c1-4-8-18(9-5-2)17-12-15-11-16(19)7-6-14(15)10-13(17)3/h6-7,11,13,17,19H,4-5,8-10,12H2,1-3H3/p+1/fC17H28NO/h18H/q+1
InChI_3D	1S/C17H27NO/c1-4-8-18(9-5-2)17-12-15-11-16(19)7-6-14(15)10-13(17)3/h6-7,11,13,17,19H,4-5,8-10,12H2,1-3H3/p+1/t13-,17-/m1/s1
AuxInfo	1/1/N:12,13,11,14,15,1,2,16,17,7,3,8,9,4,5,6,10,18,19/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7;s8s9;s9;;;s12;s13;s14;s15;s10s16s17;s6;s1;s2;s3;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s18;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.0724,-1.6426,0;6.8912,1.6261,0;5.0984,5.4713,0;5.9515,1.9681,0;4.7563,4.5317,0;5.0118,2.3102,0;4.4142,3.592,0;4.0722,2.6523,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.966,.9214,0;4.5423,-1.4719,0;4.2431,-2.1126,0;3.6024,-1.8133,0;7.0622,2.0959,0;6.7201,1.1562,0;7.361,1.455,0;4.6286,5.6424,0;5.5682,5.3003,0;5.2695,5.9412,0;5.7804,1.4983,0;6.1225,2.438,0;5.2262,4.3606,0;4.2865,4.7027,0;4.8408,1.8404,0;5.1829,2.7801,0;4.8841,3.4209,0;3.9444,3.763,0;-1.2998,1.2519,0;3.6023,2.8234,0;
Duplicates	CHEMBL100128_p7;CHEMBL2115045_p7;CHEMBL2115467_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100128_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100128_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100128_p7.sdf