CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110362_s0_p7 (11198)

Formula C₁₆H₁₈NO₂

MW 256.32

InChIKey RMBSJLJLHHNREK-KRQXWLMQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 1.7864

PSA 68.1

MR 76.3721

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.3753

PM7_Total_Energy_ev -2978.32205

PM7_Electronic_Energy_ev -21399.61816

PM7_Dipole_Debye 13.1993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.634

PM7_LUMO_Energy_ev -3.52

PM7_COSMO_Area_square_ang 278.11

PM7_COSMO_Volue_cubic_ang 315.85

PM7_Electron_Affinity_ev 3.52

PM7_Ionization_Energy_ev 11.634

PM7_Energy_Gap_ev 8.114

PM7_Global_Hardness_ev 4.057

PM7_Global_Softness_ev 0.24648755237860487

PM7_Chemical_Potential_ev -7.577

PM7_Electronigativity_ev 7.577

PM7_Back_Donation_Energy_ev -1.01425

PM7_Electrophilicity_ev 7.075539684495933

OPENEYE_Name [(1~{R},2~{R})-6,7-dihydroxy-1-phenyl-tetralin-2-yl]ammonium

SMILES c1ccc(cc1)C2c3cc(c(cc3CCC2[NH3+])O)O

Canonical_SMILES Oc1cc2CC[C@H]([C@@H](c2cc1O)c1ccccc1)[NH3+]

InChI 1/C16H17NO2/c17-13-7-6-11-8-14(18)15(19)9-12(11)16(13)10-4-2-1-3-5-10/h1-5,8-9,13,16,18-19H,6-7,17H2/p+1/fC16H18NO2/h17H/q+1

InChI_3D 1S/C16H17NO2/c17-13-7-6-11-8-14(18)15(19)9-12(11)16(13)10-4-2-1-3-5-10/h1-5,8-9,13,16,18-19H,6-7,17H2/p+1/t13-,16-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,13,14,6,7,8,9,10,16,11,12,15,17,18,19/E:(2,3)(4,5)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7s9;s6;s7d11;s9;s13;s8s10;s14s15;s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s17;/rC:.1731,4.3838,0;1.1567,4.5641,0;-.1681,3.4438,0;1.8058,3.7965,0;.481,2.6762,0;.8679,-.4978,0;.8679,1.5135,0;1.4712,2.8487,0;1.7371,0,0;1.7358,1.0057,0;;0,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;4.0722,2.6523,0;-.8653,-.5012,0;-.8675,1.5032,0;-.1498,4.7656,0;1.3253,5.0348,0;-.6603,3.3558,0;2.2976,3.8867,0;.3104,2.2062,0;.8677,-.9978,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;2.922,1.8959,0;3.966,.9214,0;3.6023,2.8234,0;4.542,2.4813,0;-.8646,-1.0012,0;-1.2998,1.2519,0;4.2432,3.1222,0;

Duplicates CHEMBL110362_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110362_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110362_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110362_s0_p7.sdf

Formula	C₁₆H₁₈NO₂
MW	256.32
InChIKey	RMBSJLJLHHNREK-KRQXWLMQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	1.7864
PSA	68.1
MR	76.3721
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.3753
PM7_Total_Energy_ev	-2978.32205
PM7_Electronic_Energy_ev	-21399.61816
PM7_Dipole_Debye	13.1993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.634
PM7_LUMO_Energy_ev	-3.52
PM7_COSMO_Area_square_ang	278.11
PM7_COSMO_Volue_cubic_ang	315.85
PM7_Electron_Affinity_ev	3.52
PM7_Ionization_Energy_ev	11.634
PM7_Energy_Gap_ev	8.114
PM7_Global_Hardness_ev	4.057
PM7_Global_Softness_ev	0.24648755237860487
PM7_Chemical_Potential_ev	-7.577
PM7_Electronigativity_ev	7.577
PM7_Back_Donation_Energy_ev	-1.01425
PM7_Electrophilicity_ev	7.075539684495933
OPENEYE_Name	[(1~{R},2~{R})-6,7-dihydroxy-1-phenyl-tetralin-2-yl]ammonium
SMILES	c1ccc(cc1)C2c3cc(c(cc3CCC2[NH3+])O)O
Canonical_SMILES	Oc1cc2CC[C@H]([C@@H](c2cc1O)c1ccccc1)[NH3+]
InChI	1/C16H17NO2/c17-13-7-6-11-8-14(18)15(19)9-12(11)16(13)10-4-2-1-3-5-10/h1-5,8-9,13,16,18-19H,6-7,17H2/p+1/fC16H18NO2/h17H/q+1
InChI_3D	1S/C16H17NO2/c17-13-7-6-11-8-14(18)15(19)9-12(11)16(13)10-4-2-1-3-5-10/h1-5,8-9,13,16,18-19H,6-7,17H2/p+1/t13-,16-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,13,14,6,7,8,9,10,16,11,12,15,17,18,19/E:(2,3)(4,5)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7s9;s6;s7d11;s9;s13;s8s10;s14s15;s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s17;/rC:.1731,4.3838,0;1.1567,4.5641,0;-.1681,3.4438,0;1.8058,3.7965,0;.481,2.6762,0;.8679,-.4978,0;.8679,1.5135,0;1.4712,2.8487,0;1.7371,0,0;1.7358,1.0057,0;;0,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;4.0722,2.6523,0;-.8653,-.5012,0;-.8675,1.5032,0;-.1498,4.7656,0;1.3253,5.0348,0;-.6603,3.3558,0;2.2976,3.8867,0;.3104,2.2062,0;.8677,-.9978,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;2.922,1.8959,0;3.966,.9214,0;3.6023,2.8234,0;4.542,2.4813,0;-.8646,-1.0012,0;-1.2998,1.2519,0;4.2432,3.1222,0;
Duplicates	CHEMBL110362_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110362_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110362_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110362_s0_p7.sdf