CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195659_p7 (2538393)

Formula C₂₁H₂₆NO₂

MW 324.44

InChIKey ZWKQGXMTQWVLRT-YWAZNRPQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 5

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 4.25

logP 3.2726

PSA 46.07

MR 100.519

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.24842

PM7_Total_Energy_ev -3701.00496

PM7_Electronic_Energy_ev -28382.12631

PM7_Dipole_Debye 2.88207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.577

PM7_LUMO_Energy_ev -3.445

PM7_COSMO_Area_square_ang 381.86

PM7_COSMO_Volue_cubic_ang 419.87

PM7_Electron_Affinity_ev 3.445

PM7_Ionization_Energy_ev 11.577

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -7.511

PM7_Electronigativity_ev 7.511

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 6.937422651254304

OPENEYE_Name (7-hydroxy-2,2-dimethyl-chromen-6-yl)methyl-(3-phenylpropyl)ammonium

SMILES c1ccc(cc1)CCC[NH2+]Cc2cc3c(cc2O)OC(C=C3)(C)C

Canonical_SMILES Oc1cc2OC(C)(C)C=Cc2cc1C[NH2+]CCCc1ccccc1

InChI 1/C21H25NO2/c1-21(2)11-10-17-13-18(19(23)14-20(17)24-21)15-22-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13-14,22-23H,6,9,12,15H2,1-2H3/p+1/fC21H26NO2/h22H/q+1

InChI_3D 1S/C21H25NO2/c1-21(2)11-10-17-13-18(19(23)14-20(17)24-21)15-22-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13-14,22-23H,6,9,12,15H2,1-2H3/p+1

AuxInfo 1/1/N:16,17,1,2,3,20,4,5,18,13,14,21,6,7,19,9,8,10,12,11,15,22,24,23/E:(1,2)(4,5)(7,8)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6;d7s8;s7d10;s8;d13;s14;s15;s15;s9;s10;s18;s20;s19s21;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s22;/rC:-6.9314,-4.0152,0;-6.9358,-3.0152,0;-6.0661,-4.5165,0;-6.066,-2.5113,0;-5.1963,-4.0126,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;-5.1918,-3.0075,0;;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;-4.3265,-2.5063,0;-.8653,-.5013,0;-3.4612,-2.005,0;-2.5959,-1.5038,0;-1.7306,-1.0025,0;2.6052,1.5109,0;-.8675,1.5031,0;-7.3641,-4.2658,0;-7.3695,-2.7665,0;-6.0661,-5.0165,0;-6.0682,-2.0113,0;-4.7637,-4.2633,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;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;-4.5771,-2.0736,0;-4.0759,-2.9389,0;-.6147,-.9339,0;-1.1159,-.0686,0;-3.7118,-1.5724,0;-3.2106,-2.4377,0;-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 CHEMBL5195659_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195659_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195659_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195659_p7.sdf

Formula	C₂₁H₂₆NO₂
MW	324.44
InChIKey	ZWKQGXMTQWVLRT-YWAZNRPQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	5
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	4.25
logP	3.2726
PSA	46.07
MR	100.519
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.24842
PM7_Total_Energy_ev	-3701.00496
PM7_Electronic_Energy_ev	-28382.12631
PM7_Dipole_Debye	2.88207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.577
PM7_LUMO_Energy_ev	-3.445
PM7_COSMO_Area_square_ang	381.86
PM7_COSMO_Volue_cubic_ang	419.87
PM7_Electron_Affinity_ev	3.445
PM7_Ionization_Energy_ev	11.577
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-7.511
PM7_Electronigativity_ev	7.511
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	6.937422651254304
OPENEYE_Name	(7-hydroxy-2,2-dimethyl-chromen-6-yl)methyl-(3-phenylpropyl)ammonium
SMILES	c1ccc(cc1)CCC[NH2+]Cc2cc3c(cc2O)OC(C=C3)(C)C
Canonical_SMILES	Oc1cc2OC(C)(C)C=Cc2cc1C[NH2+]CCCc1ccccc1
InChI	1/C21H25NO2/c1-21(2)11-10-17-13-18(19(23)14-20(17)24-21)15-22-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13-14,22-23H,6,9,12,15H2,1-2H3/p+1/fC21H26NO2/h22H/q+1
InChI_3D	1S/C21H25NO2/c1-21(2)11-10-17-13-18(19(23)14-20(17)24-21)15-22-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13-14,22-23H,6,9,12,15H2,1-2H3/p+1
AuxInfo	1/1/N:16,17,1,2,3,20,4,5,18,13,14,21,6,7,19,9,8,10,12,11,15,22,24,23/E:(1,2)(4,5)(7,8)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6;d7s8;s7d10;s8;d13;s14;s15;s15;s9;s10;s18;s20;s19s21;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s22;/rC:-6.9314,-4.0152,0;-6.9358,-3.0152,0;-6.0661,-4.5165,0;-6.066,-2.5113,0;-5.1963,-4.0126,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;-5.1918,-3.0075,0;;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;-4.3265,-2.5063,0;-.8653,-.5013,0;-3.4612,-2.005,0;-2.5959,-1.5038,0;-1.7306,-1.0025,0;2.6052,1.5109,0;-.8675,1.5031,0;-7.3641,-4.2658,0;-7.3695,-2.7665,0;-6.0661,-5.0165,0;-6.0682,-2.0113,0;-4.7637,-4.2633,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;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;-4.5771,-2.0736,0;-4.0759,-2.9389,0;-.6147,-.9339,0;-1.1159,-.0686,0;-3.7118,-1.5724,0;-3.2106,-2.4377,0;-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	CHEMBL5195659_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195659_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195659_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195659_p7.sdf