CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188682_p7 (2530671)

Formula C₂₀H₂₆NO₂

MW 312.43

InChIKey QSRSQJFJTLUGKL-HWAVGZBDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 2.8019

PSA 46.07

MR 95.3944

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.09347

PM7_Total_Energy_ev -3578.78216

PM7_Electronic_Energy_ev -27498.11439

PM7_Dipole_Debye 2.63564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.958

PM7_LUMO_Energy_ev -3.395

PM7_COSMO_Area_square_ang 363.85

PM7_COSMO_Volue_cubic_ang 403.06

PM7_Electron_Affinity_ev 3.395

PM7_Ionization_Energy_ev 11.958

PM7_Energy_Gap_ev 8.563

PM7_Global_Hardness_ev 4.2815

PM7_Global_Softness_ev 0.23356300362022656

PM7_Chemical_Potential_ev -7.6765

PM7_Electronigativity_ev 7.6765

PM7_Back_Donation_Energy_ev -1.070375

PM7_Electrophilicity_ev 6.881776509400911

OPENEYE_Name (7-hydroxy-2,2-dimethyl-chroman-6-yl)methyl-(2-phenylethyl)ammonium

SMILES c1ccc(cc1)CC[NH2+]Cc2cc3c(cc2O)OC(CC3)(C)C

Canonical_SMILES Oc1cc2OC(C)(C)CCc2cc1C[NH2+]CCc1ccccc1

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/p+1/fC20H26NO2/h21H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-6.0661,-3.514,0;-6.0705,-2.5139,0;-5.2008,-4.0152,0;-5.2007,-2.0101,0;-4.331,-3.5114,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;-4.3265,-2.5063,0;;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;-3.4612,-2.005,0;-.8653,-.5013,0;-2.5959,-1.5038,0;-1.7306,-1.0025,0;2.6052,1.5109,0;-.8675,1.5031,0;-6.4988,-3.7646,0;-6.5042,-2.2652,0;-5.2008,-4.5152,0;-5.2029,-1.5101,0;-3.8984,-3.762,0;.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;-3.7118,-1.5724,0;-3.2106,-2.4377,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.8465,-1.0711,0;-2.3453,-1.9364,0;-1.48,-1.4352,0;-1.2998,1.2518,0;-1.9812,-.5699,0;

Duplicates CHEMBL5188682_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188682_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188682_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188682_p7.sdf

Formula	C₂₀H₂₆NO₂
MW	312.43
InChIKey	QSRSQJFJTLUGKL-HWAVGZBDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	2.8019
PSA	46.07
MR	95.3944
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.09347
PM7_Total_Energy_ev	-3578.78216
PM7_Electronic_Energy_ev	-27498.11439
PM7_Dipole_Debye	2.63564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.958
PM7_LUMO_Energy_ev	-3.395
PM7_COSMO_Area_square_ang	363.85
PM7_COSMO_Volue_cubic_ang	403.06
PM7_Electron_Affinity_ev	3.395
PM7_Ionization_Energy_ev	11.958
PM7_Energy_Gap_ev	8.563
PM7_Global_Hardness_ev	4.2815
PM7_Global_Softness_ev	0.23356300362022656
PM7_Chemical_Potential_ev	-7.6765
PM7_Electronigativity_ev	7.6765
PM7_Back_Donation_Energy_ev	-1.070375
PM7_Electrophilicity_ev	6.881776509400911
OPENEYE_Name	(7-hydroxy-2,2-dimethyl-chroman-6-yl)methyl-(2-phenylethyl)ammonium
SMILES	c1ccc(cc1)CC[NH2+]Cc2cc3c(cc2O)OC(CC3)(C)C
Canonical_SMILES	Oc1cc2OC(C)(C)CCc2cc1C[NH2+]CCc1ccccc1
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/p+1/fC20H26NO2/h21H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-6.0661,-3.514,0;-6.0705,-2.5139,0;-5.2008,-4.0152,0;-5.2007,-2.0101,0;-4.331,-3.5114,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;-4.3265,-2.5063,0;;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;-3.4612,-2.005,0;-.8653,-.5013,0;-2.5959,-1.5038,0;-1.7306,-1.0025,0;2.6052,1.5109,0;-.8675,1.5031,0;-6.4988,-3.7646,0;-6.5042,-2.2652,0;-5.2008,-4.5152,0;-5.2029,-1.5101,0;-3.8984,-3.762,0;.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;-3.7118,-1.5724,0;-3.2106,-2.4377,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.8465,-1.0711,0;-2.3453,-1.9364,0;-1.48,-1.4352,0;-1.2998,1.2518,0;-1.9812,-.5699,0;
Duplicates	CHEMBL5188682_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188682_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188682_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188682_p7.sdf