CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111083_s0_p7 (12027)

Formula C₁₇H₂₀NO

MW 254.35

InChIKey ASZIYMJEJJHKDE-FNZBXZEYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 2.0321

PSA 36.84

MR 79.2504

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.72199

PM7_Total_Energy_ev -2833.01724

PM7_Electronic_Energy_ev -21265.58651

PM7_Dipole_Debye 11.61922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.965

PM7_LUMO_Energy_ev -3.685

PM7_COSMO_Area_square_ang 284.77

PM7_COSMO_Volue_cubic_ang 326.88

PM7_Electron_Affinity_ev 3.685

PM7_Ionization_Energy_ev 11.965

PM7_Energy_Gap_ev 8.28

PM7_Global_Hardness_ev 4.14

PM7_Global_Softness_ev 0.24154589371980675

PM7_Chemical_Potential_ev -7.825

PM7_Electronigativity_ev 7.825

PM7_Back_Donation_Energy_ev -1.035

PM7_Electrophilicity_ev 7.3950030193236715

OPENEYE_Name [(1~{S},2~{S})-7-hydroxy-1-phenyl-tetralin-2-yl]-methyl-ammonium

SMILES c1ccc(cc1)C2c3cc(ccc3CCC2[NH2+]C)O

Canonical_SMILES C[NH2+][C@H]1CCc2c([C@@H]1c1ccccc1)cc(cc2)O

InChI 1/C17H19NO/c1-18-16-10-8-12-7-9-14(19)11-15(12)17(16)13-5-3-2-4-6-13/h2-7,9,11,16-19H,8,10H2,1H3/p+1/fC17H20NO/h18H/q+1

InChI_3D 1S/C17H19NO/c1-18-16-10-8-12-7-9-14(19)11-15(12)17(16)13-5-3-2-4-6-13/h2-7,9,11,16-19H,8,10H2,1H3/p+1/t16-,17-/m0/s1

AuxInfo 1/1/N:17,1,2,3,4,5,6,13,7,14,8,10,9,12,11,16,15,18,19/E:(3,4)(5,6)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s10;s13;s9s11;s14s15;;s16s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s19;s18;/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;4.4142,3.592,0;4.0722,2.6523,0;-.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;-.4327,-.2506,0;.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;3.9444,3.763,0;4.8841,3.4209,0;4.5853,4.0618,0;3.6023,2.8234,0;-1.2998,1.2519,0;4.542,2.4813,0;

Duplicates CHEMBL111083_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111083_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111083_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111083_s0_p7.sdf

Formula	C₁₇H₂₀NO
MW	254.35
InChIKey	ASZIYMJEJJHKDE-FNZBXZEYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	2.0321
PSA	36.84
MR	79.2504
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.72199
PM7_Total_Energy_ev	-2833.01724
PM7_Electronic_Energy_ev	-21265.58651
PM7_Dipole_Debye	11.61922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.965
PM7_LUMO_Energy_ev	-3.685
PM7_COSMO_Area_square_ang	284.77
PM7_COSMO_Volue_cubic_ang	326.88
PM7_Electron_Affinity_ev	3.685
PM7_Ionization_Energy_ev	11.965
PM7_Energy_Gap_ev	8.28
PM7_Global_Hardness_ev	4.14
PM7_Global_Softness_ev	0.24154589371980675
PM7_Chemical_Potential_ev	-7.825
PM7_Electronigativity_ev	7.825
PM7_Back_Donation_Energy_ev	-1.035
PM7_Electrophilicity_ev	7.3950030193236715
OPENEYE_Name	[(1~{S},2~{S})-7-hydroxy-1-phenyl-tetralin-2-yl]-methyl-ammonium
SMILES	c1ccc(cc1)C2c3cc(ccc3CCC2[NH2+]C)O
Canonical_SMILES	C[NH2+][C@H]1CCc2c([C@@H]1c1ccccc1)cc(cc2)O
InChI	1/C17H19NO/c1-18-16-10-8-12-7-9-14(19)11-15(12)17(16)13-5-3-2-4-6-13/h2-7,9,11,16-19H,8,10H2,1H3/p+1/fC17H20NO/h18H/q+1
InChI_3D	1S/C17H19NO/c1-18-16-10-8-12-7-9-14(19)11-15(12)17(16)13-5-3-2-4-6-13/h2-7,9,11,16-19H,8,10H2,1H3/p+1/t16-,17-/m0/s1
AuxInfo	1/1/N:17,1,2,3,4,5,6,13,7,14,8,10,9,12,11,16,15,18,19/E:(3,4)(5,6)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s10;s13;s9s11;s14s15;;s16s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s19;s18;/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;4.4142,3.592,0;4.0722,2.6523,0;-.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;-.4327,-.2506,0;.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;3.9444,3.763,0;4.8841,3.4209,0;4.5853,4.0618,0;3.6023,2.8234,0;-1.2998,1.2519,0;4.542,2.4813,0;
Duplicates	CHEMBL111083_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111083_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111083_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111083_s0_p7.sdf