CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194274_p7 (2536877)

Formula C₂₂H₂₈NO₂

MW 338.47

InChIKey ZQCAPLGMOJVIIE-DDIKNLGVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 6

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 4.74

logP 3.6627

PSA 46.07

MR 105.326

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.17431

PM7_Total_Energy_ev -3850.97115

PM7_Electronic_Energy_ev -29875.71075

PM7_Dipole_Debye 3.27194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.472

PM7_LUMO_Energy_ev -3.448

PM7_COSMO_Area_square_ang 401.61

PM7_COSMO_Volue_cubic_ang 442.12

PM7_Electron_Affinity_ev 3.448

PM7_Ionization_Energy_ev 11.472

PM7_Energy_Gap_ev 8.024

PM7_Global_Hardness_ev 4.012

PM7_Global_Softness_ev 0.24925224327018944

PM7_Chemical_Potential_ev -7.46

PM7_Electronigativity_ev 7.46

PM7_Back_Donation_Energy_ev -1.003

PM7_Electrophilicity_ev 6.935643070787637

OPENEYE_Name (7-hydroxy-2,2-dimethyl-chromen-6-yl)methyl-(4-phenylbutyl)ammonium

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

Canonical_SMILES Oc1cc2OC(C)(C)C=Cc2cc1C[NH2+]CCCCc1ccccc1

InChI 1/C22H27NO2/c1-22(2)12-11-18-14-19(20(24)15-21(18)25-22)16-23-13-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,11-12,14-15,23-24H,6-7,10,13,16H2,1-2H3/p+1/fC22H28NO2/h23H/q+1

InChI_3D 1S/C22H27NO2/c1-22(2)12-11-18-14-19(20(24)15-21(18)25-22)16-23-13-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,11-12,14-15,23-24H,6-7,10,13,16H2,1-2H3/p+1

AuxInfo 1/1/N:16,17,1,2,3,20,21,4,5,18,13,14,22,6,7,19,9,8,10,12,11,15,23,25,24/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6;d7s8;s7d10;s8;d13;s14;s15;s15;s9;s10;s18;s20;s21;s19s22;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;s22;s23;s25;s23;/rC:-7.7967,-4.5165,0;-7.8011,-3.5165,0;-6.9314,-5.0178,0;-6.9313,-3.0126,0;-6.0616,-4.5139,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;-6.0571,-3.5088,0;;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;-5.1918,-3.0075,0;-.8653,-.5013,0;-4.3265,-2.5063,0;-3.4612,-2.005,0;-2.5959,-1.5038,0;-1.7306,-1.0025,0;2.6052,1.5109,0;-.8675,1.5031,0;-8.2294,-4.7671,0;-8.2348,-3.2677,0;-6.9314,-5.5178,0;-6.9335,-2.5126,0;-5.629,-4.7645,0;.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;-5.4424,-2.5749,0;-4.9412,-3.4402,0;-.6147,-.9339,0;-1.1159,-.0686,0;-4.5771,-2.0736,0;-4.0759,-2.9389,0;-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 CHEMBL5194274_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194274_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194274_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194274_p7.sdf

Formula	C₂₂H₂₈NO₂
MW	338.47
InChIKey	ZQCAPLGMOJVIIE-DDIKNLGVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	6
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	4.74
logP	3.6627
PSA	46.07
MR	105.326
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.17431
PM7_Total_Energy_ev	-3850.97115
PM7_Electronic_Energy_ev	-29875.71075
PM7_Dipole_Debye	3.27194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.472
PM7_LUMO_Energy_ev	-3.448
PM7_COSMO_Area_square_ang	401.61
PM7_COSMO_Volue_cubic_ang	442.12
PM7_Electron_Affinity_ev	3.448
PM7_Ionization_Energy_ev	11.472
PM7_Energy_Gap_ev	8.024
PM7_Global_Hardness_ev	4.012
PM7_Global_Softness_ev	0.24925224327018944
PM7_Chemical_Potential_ev	-7.46
PM7_Electronigativity_ev	7.46
PM7_Back_Donation_Energy_ev	-1.003
PM7_Electrophilicity_ev	6.935643070787637
OPENEYE_Name	(7-hydroxy-2,2-dimethyl-chromen-6-yl)methyl-(4-phenylbutyl)ammonium
SMILES	c1ccc(cc1)CCCC[NH2+]Cc2cc3c(cc2O)OC(C=C3)(C)C
Canonical_SMILES	Oc1cc2OC(C)(C)C=Cc2cc1C[NH2+]CCCCc1ccccc1
InChI	1/C22H27NO2/c1-22(2)12-11-18-14-19(20(24)15-21(18)25-22)16-23-13-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,11-12,14-15,23-24H,6-7,10,13,16H2,1-2H3/p+1/fC22H28NO2/h23H/q+1
InChI_3D	1S/C22H27NO2/c1-22(2)12-11-18-14-19(20(24)15-21(18)25-22)16-23-13-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,11-12,14-15,23-24H,6-7,10,13,16H2,1-2H3/p+1
AuxInfo	1/1/N:16,17,1,2,3,20,21,4,5,18,13,14,22,6,7,19,9,8,10,12,11,15,23,25,24/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6;d7s8;s7d10;s8;d13;s14;s15;s15;s9;s10;s18;s20;s21;s19s22;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;s22;s23;s25;s23;/rC:-7.7967,-4.5165,0;-7.8011,-3.5165,0;-6.9314,-5.0178,0;-6.9313,-3.0126,0;-6.0616,-4.5139,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;-6.0571,-3.5088,0;;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;-5.1918,-3.0075,0;-.8653,-.5013,0;-4.3265,-2.5063,0;-3.4612,-2.005,0;-2.5959,-1.5038,0;-1.7306,-1.0025,0;2.6052,1.5109,0;-.8675,1.5031,0;-8.2294,-4.7671,0;-8.2348,-3.2677,0;-6.9314,-5.5178,0;-6.9335,-2.5126,0;-5.629,-4.7645,0;.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;-5.4424,-2.5749,0;-4.9412,-3.4402,0;-.6147,-.9339,0;-1.1159,-.0686,0;-4.5771,-2.0736,0;-4.0759,-2.9389,0;-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	CHEMBL5194274_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194274_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194274_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194274_p7.sdf