CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186615_s0_p0 (2528470)

Formula C₂₀H₂₅NO₃

MW 327.42

InChIKey CYGDTNVDHDYTBA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 3.7099

PSA 61.72

MR 95.2985

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.30374

PM7_Total_Energy_ev -3866.39759

PM7_Electronic_Energy_ev -29649.66533

PM7_Dipole_Debye 4.9811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.828

PM7_LUMO_Energy_ev 0.024

PM7_COSMO_Area_square_ang 370.08

PM7_COSMO_Volue_cubic_ang 412.09

PM7_Electron_Affinity_ev -0.024

PM7_Ionization_Energy_ev 8.828

PM7_Energy_Gap_ev 8.852

PM7_Global_Hardness_ev 4.426

PM7_Global_Softness_ev 0.22593764121102575

PM7_Chemical_Potential_ev -4.402

PM7_Electronigativity_ev 4.402

PM7_Back_Donation_Energy_ev -1.1065

PM7_Electrophilicity_ev 2.1890650700406686

OPENEYE_Name 6-[(1~{R})-2-(benzylamino)-1-hydroxy-ethyl]-2,2-dimethyl-chroman-7-ol

SMILES c1ccc(cc1)CNCC(c2cc3c(cc2O)OC(CC3)(C)C)O

Canonical_SMILES O[C@H](c1cc2CCC(Oc2cc1O)(C)C)CNCc1ccccc1

InChI 1/C20H25NO3/c1-20(2)9-8-15-10-16(17(22)11-19(15)24-20)18(23)13-21-12-14-6-4-3-5-7-14/h3-7,10-11,18,21-23H,8-9,12-13H2,1-2H3

InChI_3D 1S/C20H25NO3/c1-20(2)9-8-15-10-16(17(22)11-19(15)24-20)18(23)13-21-12-14-6-4-3-5-7-14/h3-7,10-11,18,21-23H,8-9,12-13H2,1-2H3/t18-/m0/s1

AuxInfo 1/0/N:16,17,1,2,3,4,5,13,14,6,7,18,19,9,8,10,12,20,11,15,21,23,24,22/E:(1,2)(4,5)(6,7)/rA:49cCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6;d7s8;s7d10;s8;s13;s14;s15;s15;s9;;s10s19;s18s19;s11s15;s12;s20;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s23;s24;/rC:-6.0719,.4964,0;-5.208,1.0002,0;-6.0734,-.5036,0;-4.3368,.4989,0;-5.2021,-1.0049,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;-4.3294,-.5063,0;;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;-3.4627,-1.005,0;-1.7306,-1.0025,0;-.8653,-.5013,0;-2.5959,-1.5038,0;2.6052,1.5109,0;-.8675,1.5031,0;-.3641,-1.3666,0;-6.5053,.7458,0;-5.2095,1.5002,0;-6.5064,-.7536,0;-3.9049,.7508,0;-5.2029,-1.5049,0;.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;-3.2133,-.5716,0;-3.712,-1.4384,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-1.1159,-.0686,0;-2.5952,-2.0038,0;-1.2998,1.2518,0;-.6134,-1.7999,0;

Duplicates CHEMBL5186615_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186615_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186615_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186615_s0_p0.sdf

Formula	C₂₀H₂₅NO₃
MW	327.42
InChIKey	CYGDTNVDHDYTBA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	3.7099
PSA	61.72
MR	95.2985
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.30374
PM7_Total_Energy_ev	-3866.39759
PM7_Electronic_Energy_ev	-29649.66533
PM7_Dipole_Debye	4.9811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.828
PM7_LUMO_Energy_ev	0.024
PM7_COSMO_Area_square_ang	370.08
PM7_COSMO_Volue_cubic_ang	412.09
PM7_Electron_Affinity_ev	-0.024
PM7_Ionization_Energy_ev	8.828
PM7_Energy_Gap_ev	8.852
PM7_Global_Hardness_ev	4.426
PM7_Global_Softness_ev	0.22593764121102575
PM7_Chemical_Potential_ev	-4.402
PM7_Electronigativity_ev	4.402
PM7_Back_Donation_Energy_ev	-1.1065
PM7_Electrophilicity_ev	2.1890650700406686
OPENEYE_Name	6-[(1~{R})-2-(benzylamino)-1-hydroxy-ethyl]-2,2-dimethyl-chroman-7-ol
SMILES	c1ccc(cc1)CNCC(c2cc3c(cc2O)OC(CC3)(C)C)O
Canonical_SMILES	O[C@H](c1cc2CCC(Oc2cc1O)(C)C)CNCc1ccccc1
InChI	1/C20H25NO3/c1-20(2)9-8-15-10-16(17(22)11-19(15)24-20)18(23)13-21-12-14-6-4-3-5-7-14/h3-7,10-11,18,21-23H,8-9,12-13H2,1-2H3
InChI_3D	1S/C20H25NO3/c1-20(2)9-8-15-10-16(17(22)11-19(15)24-20)18(23)13-21-12-14-6-4-3-5-7-14/h3-7,10-11,18,21-23H,8-9,12-13H2,1-2H3/t18-/m0/s1
AuxInfo	1/0/N:16,17,1,2,3,4,5,13,14,6,7,18,19,9,8,10,12,20,11,15,21,23,24,22/E:(1,2)(4,5)(6,7)/rA:49cCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6;d7s8;s7d10;s8;s13;s14;s15;s15;s9;;s10s19;s18s19;s11s15;s12;s20;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s23;s24;/rC:-6.0719,.4964,0;-5.208,1.0002,0;-6.0734,-.5036,0;-4.3368,.4989,0;-5.2021,-1.0049,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;-4.3294,-.5063,0;;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;-3.4627,-1.005,0;-1.7306,-1.0025,0;-.8653,-.5013,0;-2.5959,-1.5038,0;2.6052,1.5109,0;-.8675,1.5031,0;-.3641,-1.3666,0;-6.5053,.7458,0;-5.2095,1.5002,0;-6.5064,-.7536,0;-3.9049,.7508,0;-5.2029,-1.5049,0;.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;-3.2133,-.5716,0;-3.712,-1.4384,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-1.1159,-.0686,0;-2.5952,-2.0038,0;-1.2998,1.2518,0;-.6134,-1.7999,0;
Duplicates	CHEMBL5186615_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186615_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186615_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186615_s0_p0.sdf