CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188682_p0 (2530670)

Formula C₂₀H₂₅NO₂

MW 311.42

InChIKey QSRSQJFJTLUGKL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 4.219

PSA 41.49

MR 94.1367

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.97943

PM7_Total_Energy_ev -3571.08377

PM7_Electronic_Energy_ev -27028.62321

PM7_Dipole_Debye 3.54637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.543

PM7_LUMO_Energy_ev 0.169

PM7_COSMO_Area_square_ang 364.04

PM7_COSMO_Volue_cubic_ang 401.88

PM7_Electron_Affinity_ev -0.169

PM7_Ionization_Energy_ev 8.543

PM7_Energy_Gap_ev 8.712

PM7_Global_Hardness_ev 4.356

PM7_Global_Softness_ev 0.2295684113865932

PM7_Chemical_Potential_ev -4.187

PM7_Electronigativity_ev 4.187

PM7_Back_Donation_Energy_ev -1.089

PM7_Electrophilicity_ev 2.0122783516988063

OPENEYE_Name 2,2-dimethyl-6-[(2-phenylethylamino)methyl]chroman-7-ol

SMILES c1ccc(cc1)CCNCc2cc3c(cc2O)OC(CC3)(C)C

Canonical_SMILES Oc1cc2OC(C)(C)CCc2cc1CNCCc1ccccc1

InChI 1/C20H25NO2/c1-20(2)10-8-16-12-17(18(22)13-19(16)23-20)14-21-11-9-15-6-4-3-5-7-15/h3-7,12-13,21-22H,8-11,14H2,1-2H3

InChI_3D 1S/C20H25NO2/c1-20(2)10-8-16-12-17(18(22)13-19(16)23-20)14-21-11-9-15-6-4-3-5-7-15/h3-7,12-13,21-22H,8-11,14H2,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,4,5,13,18,14,20,6,7,19,9,8,10,12,11,15,21,23,22/E:(1,2)(4,5)(6,7)/rA:48nCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6;d7s8;s7d10;s8;s13;s14;s15;s15;s9;s10;s18;s19s20;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:-1.7234,-6.0129,0;-2.5916,-5.5167,0;-.8566,-5.5141,0;-2.593,-4.5115,0;-.858,-4.5089,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;-1.7263,-4.0025,0;;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;-1.7277,-3.0025,0;-.8653,-.5013,0;-1.7292,-2.0025,0;-1.7306,-1.0025,0;2.6052,1.5109,0;-.8675,1.5031,0;-1.7226,-6.5129,0;-3.0239,-5.7679,0;-.4236,-5.7641,0;-3.0271,-4.2634,0;-.4246,-4.2596,0;.8677,-.9978,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-2.2277,-3.0032,0;-1.2277,-3.0018,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.2292,-2.0032,0;-1.2292,-2.0018,0;-2.164,-.7531,0;-1.2998,1.2518,0;

Duplicates CHEMBL5188682_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188682_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188682_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188682_p0.sdf

Formula	C₂₀H₂₅NO₂
MW	311.42
InChIKey	QSRSQJFJTLUGKL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	4.219
PSA	41.49
MR	94.1367
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.97943
PM7_Total_Energy_ev	-3571.08377
PM7_Electronic_Energy_ev	-27028.62321
PM7_Dipole_Debye	3.54637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.543
PM7_LUMO_Energy_ev	0.169
PM7_COSMO_Area_square_ang	364.04
PM7_COSMO_Volue_cubic_ang	401.88
PM7_Electron_Affinity_ev	-0.169
PM7_Ionization_Energy_ev	8.543
PM7_Energy_Gap_ev	8.712
PM7_Global_Hardness_ev	4.356
PM7_Global_Softness_ev	0.2295684113865932
PM7_Chemical_Potential_ev	-4.187
PM7_Electronigativity_ev	4.187
PM7_Back_Donation_Energy_ev	-1.089
PM7_Electrophilicity_ev	2.0122783516988063
OPENEYE_Name	2,2-dimethyl-6-[(2-phenylethylamino)methyl]chroman-7-ol
SMILES	c1ccc(cc1)CCNCc2cc3c(cc2O)OC(CC3)(C)C
Canonical_SMILES	Oc1cc2OC(C)(C)CCc2cc1CNCCc1ccccc1
InChI	1/C20H25NO2/c1-20(2)10-8-16-12-17(18(22)13-19(16)23-20)14-21-11-9-15-6-4-3-5-7-15/h3-7,12-13,21-22H,8-11,14H2,1-2H3
InChI_3D	1S/C20H25NO2/c1-20(2)10-8-16-12-17(18(22)13-19(16)23-20)14-21-11-9-15-6-4-3-5-7-15/h3-7,12-13,21-22H,8-11,14H2,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,4,5,13,18,14,20,6,7,19,9,8,10,12,11,15,21,23,22/E:(1,2)(4,5)(6,7)/rA:48nCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6;d7s8;s7d10;s8;s13;s14;s15;s15;s9;s10;s18;s19s20;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:-1.7234,-6.0129,0;-2.5916,-5.5167,0;-.8566,-5.5141,0;-2.593,-4.5115,0;-.858,-4.5089,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;-1.7263,-4.0025,0;;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;-1.7277,-3.0025,0;-.8653,-.5013,0;-1.7292,-2.0025,0;-1.7306,-1.0025,0;2.6052,1.5109,0;-.8675,1.5031,0;-1.7226,-6.5129,0;-3.0239,-5.7679,0;-.4236,-5.7641,0;-3.0271,-4.2634,0;-.4246,-4.2596,0;.8677,-.9978,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-2.2277,-3.0032,0;-1.2277,-3.0018,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.2292,-2.0032,0;-1.2292,-2.0018,0;-2.164,-.7531,0;-1.2998,1.2518,0;
Duplicates	CHEMBL5188682_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188682_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188682_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188682_p0.sdf