CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111083_s0_p0 (12026)

Formula C₁₇H₁₉NO

MW 253.34

InChIKey ASZIYMJEJJHKDE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 3.4492

PSA 32.26

MR 77.9927

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.4555

PM7_Total_Energy_ev -2825.65697

PM7_Electronic_Energy_ev -20843.92133

PM7_Dipole_Debye 3.61526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.723

PM7_LUMO_Energy_ev 0.13

PM7_COSMO_Area_square_ang 282.15

PM7_COSMO_Volue_cubic_ang 322.24

PM7_Electron_Affinity_ev -0.13

PM7_Ionization_Energy_ev 8.723

PM7_Energy_Gap_ev 8.853

PM7_Global_Hardness_ev 4.4265

PM7_Global_Softness_ev 0.22591212018524795

PM7_Chemical_Potential_ev -4.2965

PM7_Electronigativity_ev 4.2965

PM7_Back_Donation_Energy_ev -1.106625

PM7_Electrophilicity_ev 2.0851589574155653

OPENEYE_Name (3~{S},4~{S})-3-(methylamino)-4-phenyl-tetralin-6-ol

SMILES c1ccc(cc1)C2c3cc(ccc3CCC2NC)O

Canonical_SMILES CN[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

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/t16-,17-/m0/s1

AuxInfo 1/0/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)/rA:38cCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/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;/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;5.057,2.8259,0;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;4.9702,3.3183,0;5.1438,2.3335,0;5.5494,2.9127,0;3.7508,3.0354,0;-1.2998,1.2519,0;

Duplicates CHEMBL111083_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111083_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111083_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111083_s0_p0.sdf

Formula	C₁₇H₁₉NO
MW	253.34
InChIKey	ASZIYMJEJJHKDE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	3.4492
PSA	32.26
MR	77.9927
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.4555
PM7_Total_Energy_ev	-2825.65697
PM7_Electronic_Energy_ev	-20843.92133
PM7_Dipole_Debye	3.61526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.723
PM7_LUMO_Energy_ev	0.13
PM7_COSMO_Area_square_ang	282.15
PM7_COSMO_Volue_cubic_ang	322.24
PM7_Electron_Affinity_ev	-0.13
PM7_Ionization_Energy_ev	8.723
PM7_Energy_Gap_ev	8.853
PM7_Global_Hardness_ev	4.4265
PM7_Global_Softness_ev	0.22591212018524795
PM7_Chemical_Potential_ev	-4.2965
PM7_Electronigativity_ev	4.2965
PM7_Back_Donation_Energy_ev	-1.106625
PM7_Electrophilicity_ev	2.0851589574155653
OPENEYE_Name	(3~{S},4~{S})-3-(methylamino)-4-phenyl-tetralin-6-ol
SMILES	c1ccc(cc1)C2c3cc(ccc3CCC2NC)O
Canonical_SMILES	CN[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
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/t16-,17-/m0/s1
AuxInfo	1/0/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)/rA:38cCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/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;/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;5.057,2.8259,0;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;4.9702,3.3183,0;5.1438,2.3335,0;5.5494,2.9127,0;3.7508,3.0354,0;-1.2998,1.2519,0;
Duplicates	CHEMBL111083_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111083_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111083_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111083_s0_p0.sdf