CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193350_p7 (2535836)

Formula C₂₂H₃₀NO₂

MW 340.48

InChIKey JEPIKWHWOUIGJU-DVANGCSDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 57

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 4.58

logP 3.5821

PSA 46.07

MR 105.008

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.55932

PM7_Total_Energy_ev -3878.67765

PM7_Electronic_Energy_ev -30997.45492

PM7_Dipole_Debye 2.66841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.475

PM7_LUMO_Energy_ev -3.407

PM7_COSMO_Area_square_ang 401.82

PM7_COSMO_Volue_cubic_ang 446.86

PM7_Electron_Affinity_ev 3.407

PM7_Ionization_Energy_ev 11.475

PM7_Energy_Gap_ev 8.068

PM7_Global_Hardness_ev 4.034

PM7_Global_Softness_ev 0.2478929102627665

PM7_Chemical_Potential_ev -7.441

PM7_Electronigativity_ev 7.441

PM7_Back_Donation_Energy_ev -1.0085

PM7_Electrophilicity_ev 6.862726945959346

OPENEYE_Name (5-hydroxy-2,2-dimethyl-chroman-6-yl)methyl-(4-phenylbutyl)ammonium

SMILES c1ccc(cc1)CCCC[NH2+]Cc2ccc3c(c2O)CCC(O3)(C)C

Canonical_SMILES Oc1c(C[NH2+]CCCCc2ccccc2)ccc2c1CCC(O2)(C)C

InChI 1/C22H29NO2/c1-22(2)14-13-19-20(25-22)12-11-18(21(19)24)16-23-15-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,11-12,23-24H,6-7,10,13-16H2,1-2H3/p+1/fC22H30NO2/h23H/q+1

InChI_3D 1S/C22H29NO2/c1-22(2)14-13-19-20(25-22)12-11-18(21(19)24)16-23-15-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,11-12,23-24H,6-7,10,13-16H2,1-2H3/p+1

AuxInfo 1/1/N:16,17,1,2,3,20,21,4,5,18,6,7,13,14,22,19,9,10,8,11,12,15,23,25,24/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;s8;s13;s14;s15;s15;s9;s10;s18;s20;s21;s19s22;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;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;0,1.0057,0;.868,1.5138,0;1.736,-.0012,0;-6.0571,-3.5088,0;;1.7374,1.0057,0;.868,-.4978,0;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,-1.4978,0;-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;-.4338,1.2544,0;.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;-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;1.3004,-1.748,0;-1.9812,-.5699,0;

Duplicates CHEMBL5193350_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193350_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193350_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193350_p7.sdf

Formula	C₂₂H₃₀NO₂
MW	340.48
InChIKey	JEPIKWHWOUIGJU-DVANGCSDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	57
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	4.58
logP	3.5821
PSA	46.07
MR	105.008
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.55932
PM7_Total_Energy_ev	-3878.67765
PM7_Electronic_Energy_ev	-30997.45492
PM7_Dipole_Debye	2.66841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.475
PM7_LUMO_Energy_ev	-3.407
PM7_COSMO_Area_square_ang	401.82
PM7_COSMO_Volue_cubic_ang	446.86
PM7_Electron_Affinity_ev	3.407
PM7_Ionization_Energy_ev	11.475
PM7_Energy_Gap_ev	8.068
PM7_Global_Hardness_ev	4.034
PM7_Global_Softness_ev	0.2478929102627665
PM7_Chemical_Potential_ev	-7.441
PM7_Electronigativity_ev	7.441
PM7_Back_Donation_Energy_ev	-1.0085
PM7_Electrophilicity_ev	6.862726945959346
OPENEYE_Name	(5-hydroxy-2,2-dimethyl-chroman-6-yl)methyl-(4-phenylbutyl)ammonium
SMILES	c1ccc(cc1)CCCC[NH2+]Cc2ccc3c(c2O)CCC(O3)(C)C
Canonical_SMILES	Oc1c(C[NH2+]CCCCc2ccccc2)ccc2c1CCC(O2)(C)C
InChI	1/C22H29NO2/c1-22(2)14-13-19-20(25-22)12-11-18(21(19)24)16-23-15-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,11-12,23-24H,6-7,10,13-16H2,1-2H3/p+1/fC22H30NO2/h23H/q+1
InChI_3D	1S/C22H29NO2/c1-22(2)14-13-19-20(25-22)12-11-18(21(19)24)16-23-15-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,11-12,23-24H,6-7,10,13-16H2,1-2H3/p+1
AuxInfo	1/1/N:16,17,1,2,3,20,21,4,5,18,6,7,13,14,22,19,9,10,8,11,12,15,23,25,24/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;s8;s13;s14;s15;s15;s9;s10;s18;s20;s21;s19s22;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;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;0,1.0057,0;.868,1.5138,0;1.736,-.0012,0;-6.0571,-3.5088,0;;1.7374,1.0057,0;.868,-.4978,0;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,-1.4978,0;-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;-.4338,1.2544,0;.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;-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;1.3004,-1.748,0;-1.9812,-.5699,0;
Duplicates	CHEMBL5193350_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193350_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193350_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193350_p7.sdf