CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100128_p0 (134)

Formula C₁₇H₂₇NO

MW 261.41

InChIKey NOFGLLGUWQPVGG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 3.6175

PSA 23.47

MR 82.442

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.13761

PM7_Total_Energy_ev -2934.82041

PM7_Electronic_Energy_ev -22910.22879

PM7_Dipole_Debye 2.19387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.583

PM7_LUMO_Energy_ev 0.153

PM7_COSMO_Area_square_ang 317.5

PM7_COSMO_Volue_cubic_ang 360.54

PM7_Electron_Affinity_ev -0.153

PM7_Ionization_Energy_ev 8.583

PM7_Energy_Gap_ev 8.736

PM7_Global_Hardness_ev 4.368

PM7_Global_Softness_ev 0.22893772893772893

PM7_Chemical_Potential_ev -4.215

PM7_Electronigativity_ev 4.215

PM7_Back_Donation_Energy_ev -1.092

PM7_Electrophilicity_ev 2.033679601648352

OPENEYE_Name (2~{R},3~{R})-3-(dipropylamino)-2-methyl-tetralin-6-ol

SMILES c1cc(cc2c1CC(C(C2)N(CCC)CCC)C)O

Canonical_SMILES CCCN([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

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/t13-,17-/m1/s1

AuxInfo 1/0/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)/rA:46cCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.1981,.3067,0;2.144,4.9506,0;7.0266,3.1731,0;2.7867,4.1845,0;6.0418,2.9995,0;3.4294,3.4184,0;5.057,2.8259,0;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;3.6455,-.4677,0;3.966,.9214,0;5.1111,.7991,0;5.2851,-.1857,0;5.6905,.3937,0;1.7609,4.6292,0;2.527,5.272,0;1.8226,5.3336,0;6.9398,3.6655,0;7.1134,2.6806,0;7.519,3.2598,0;3.1697,4.5059,0;2.4036,3.8631,0;6.1286,2.5071,0;5.955,3.4919,0;3.8125,3.7398,0;3.0464,3.097,0;5.1438,2.3335,0;4.9702,3.3183,0;-1.2998,1.2519,0;

Duplicates CHEMBL100128_p0;CHEMBL2115045_p0;CHEMBL2115467_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100128_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100128_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100128_p0.sdf

Formula	C₁₇H₂₇NO
MW	261.41
InChIKey	NOFGLLGUWQPVGG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	3.6175
PSA	23.47
MR	82.442
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.13761
PM7_Total_Energy_ev	-2934.82041
PM7_Electronic_Energy_ev	-22910.22879
PM7_Dipole_Debye	2.19387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.583
PM7_LUMO_Energy_ev	0.153
PM7_COSMO_Area_square_ang	317.5
PM7_COSMO_Volue_cubic_ang	360.54
PM7_Electron_Affinity_ev	-0.153
PM7_Ionization_Energy_ev	8.583
PM7_Energy_Gap_ev	8.736
PM7_Global_Hardness_ev	4.368
PM7_Global_Softness_ev	0.22893772893772893
PM7_Chemical_Potential_ev	-4.215
PM7_Electronigativity_ev	4.215
PM7_Back_Donation_Energy_ev	-1.092
PM7_Electrophilicity_ev	2.033679601648352
OPENEYE_Name	(2~{R},3~{R})-3-(dipropylamino)-2-methyl-tetralin-6-ol
SMILES	c1cc(cc2c1CC(C(C2)N(CCC)CCC)C)O
Canonical_SMILES	CCCN([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
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/t13-,17-/m1/s1
AuxInfo	1/0/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)/rA:46cCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.1981,.3067,0;2.144,4.9506,0;7.0266,3.1731,0;2.7867,4.1845,0;6.0418,2.9995,0;3.4294,3.4184,0;5.057,2.8259,0;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;3.6455,-.4677,0;3.966,.9214,0;5.1111,.7991,0;5.2851,-.1857,0;5.6905,.3937,0;1.7609,4.6292,0;2.527,5.272,0;1.8226,5.3336,0;6.9398,3.6655,0;7.1134,2.6806,0;7.519,3.2598,0;3.1697,4.5059,0;2.4036,3.8631,0;6.1286,2.5071,0;5.955,3.4919,0;3.8125,3.7398,0;3.0464,3.097,0;5.1438,2.3335,0;4.9702,3.3183,0;-1.2998,1.2519,0;
Duplicates	CHEMBL100128_p0;CHEMBL2115045_p0;CHEMBL2115467_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100128_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100128_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100128_p0.sdf