CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198537 (2541461)

Formula C₁₇H₁₇NO

MW 251.33

InChIKey HFTSZCLPMWLQPZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 3.7831

PSA 25.16

MR 79.642

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.86189

PM7_Total_Energy_ev -2798.60375

PM7_Electronic_Energy_ev -19661.12572

PM7_Dipole_Debye 3.2647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.12

PM7_LUMO_Energy_ev 0.005

PM7_COSMO_Area_square_ang 290.05

PM7_COSMO_Volue_cubic_ang 319.81

PM7_Electron_Affinity_ev -0.005

PM7_Ionization_Energy_ev 8.12

PM7_Energy_Gap_ev 8.125

PM7_Global_Hardness_ev 4.0625

PM7_Global_Softness_ev 0.24615384615384617

PM7_Chemical_Potential_ev -4.0575

PM7_Electronigativity_ev 4.0575

PM7_Back_Donation_Energy_ev -1.015625

PM7_Electrophilicity_ev 2.026253076923077

OPENEYE_Name 2-methyl-4-[(1-methylindol-3-yl)methyl]phenol

SMILES c1ccc2c(c1)c(cn2C)Cc3ccc(c(c3)C)O

Canonical_SMILES Oc1ccc(cc1C)Cc1cn(c2c1cccc2)C

InChI 1/C17H17NO/c1-12-9-13(7-8-17(12)19)10-14-11-18(2)16-6-4-3-5-15(14)16/h3-9,11,19H,10H2,1-2H3

InChI_3D 1S/C17H17NO/c1-12-9-13(7-8-17(12)19)10-14-11-18(2)16-6-4-3-5-15(14)16/h3-9,11,19H,10H2,1-2H3

AuxInfo 1/0/N:15,16,1,2,3,5,4,6,7,17,8,11,10,12,9,13,14,18,19/rA:36nCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;s7;d8s9;d5s9;s6d11;s11;;s10s12;s8s13s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s19;/rC:;0,1.0058,0;.868,-.4978,0;4.2905,-2.4198,0;.868,1.5138,0;4.6011,-3.3758,0;2.6404,-2.9558,0;3.2858,.5023,0;1.736,-.0012,0;3.3117,-2.2146,0;2.951,-3.9119,0;2.6938,-.3125,0;1.736,1.0058,0;3.9329,-4.1267,0;2.2796,-4.653,0;3.0028,2.268,0;3.0028,-1.2636,0;2.6938,1.3169,0;4.2419,-5.0778,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.6246,-2.0477,0;.868,2.0138,0;5.0905,-3.4783,0;2.1515,-2.8511,0;3.7858,.5023,0;2.6502,-4.9887,0;1.9091,-4.3173,0;1.9439,-5.0236,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.7309,-5.1817,0;

Duplicates CHEMBL5198537

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198537.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198537.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198537.sdf

Formula	C₁₇H₁₇NO
MW	251.33
InChIKey	HFTSZCLPMWLQPZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	3.7831
PSA	25.16
MR	79.642
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.86189
PM7_Total_Energy_ev	-2798.60375
PM7_Electronic_Energy_ev	-19661.12572
PM7_Dipole_Debye	3.2647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.12
PM7_LUMO_Energy_ev	0.005
PM7_COSMO_Area_square_ang	290.05
PM7_COSMO_Volue_cubic_ang	319.81
PM7_Electron_Affinity_ev	-0.005
PM7_Ionization_Energy_ev	8.12
PM7_Energy_Gap_ev	8.125
PM7_Global_Hardness_ev	4.0625
PM7_Global_Softness_ev	0.24615384615384617
PM7_Chemical_Potential_ev	-4.0575
PM7_Electronigativity_ev	4.0575
PM7_Back_Donation_Energy_ev	-1.015625
PM7_Electrophilicity_ev	2.026253076923077
OPENEYE_Name	2-methyl-4-[(1-methylindol-3-yl)methyl]phenol
SMILES	c1ccc2c(c1)c(cn2C)Cc3ccc(c(c3)C)O
Canonical_SMILES	Oc1ccc(cc1C)Cc1cn(c2c1cccc2)C
InChI	1/C17H17NO/c1-12-9-13(7-8-17(12)19)10-14-11-18(2)16-6-4-3-5-15(14)16/h3-9,11,19H,10H2,1-2H3
InChI_3D	1S/C17H17NO/c1-12-9-13(7-8-17(12)19)10-14-11-18(2)16-6-4-3-5-15(14)16/h3-9,11,19H,10H2,1-2H3
AuxInfo	1/0/N:15,16,1,2,3,5,4,6,7,17,8,11,10,12,9,13,14,18,19/rA:36nCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;s7;d8s9;d5s9;s6d11;s11;;s10s12;s8s13s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s19;/rC:;0,1.0058,0;.868,-.4978,0;4.2905,-2.4198,0;.868,1.5138,0;4.6011,-3.3758,0;2.6404,-2.9558,0;3.2858,.5023,0;1.736,-.0012,0;3.3117,-2.2146,0;2.951,-3.9119,0;2.6938,-.3125,0;1.736,1.0058,0;3.9329,-4.1267,0;2.2796,-4.653,0;3.0028,2.268,0;3.0028,-1.2636,0;2.6938,1.3169,0;4.2419,-5.0778,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.6246,-2.0477,0;.868,2.0138,0;5.0905,-3.4783,0;2.1515,-2.8511,0;3.7858,.5023,0;2.6502,-4.9887,0;1.9091,-4.3173,0;1.9439,-5.0236,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.7309,-5.1817,0;
Duplicates	CHEMBL5198537
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198537.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198537.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198537.sdf