CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193350_p0 (2535835)

Formula C₂₂H₂₉NO₂

MW 339.48

InChIKey JEPIKWHWOUIGJU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.92

logP 4.9992

PSA 41.49

MR 103.751

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.15071

PM7_Total_Energy_ev -3870.9649

PM7_Electronic_Energy_ev -30336.41526

PM7_Dipole_Debye 2.25439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.607

PM7_LUMO_Energy_ev 0.199

PM7_COSMO_Area_square_ang 401.94

PM7_COSMO_Volue_cubic_ang 446

PM7_Electron_Affinity_ev -0.199

PM7_Ionization_Energy_ev 8.607

PM7_Energy_Gap_ev 8.806

PM7_Global_Hardness_ev 4.403

PM7_Global_Softness_ev 0.2271178741766977

PM7_Chemical_Potential_ev -4.204

PM7_Electronigativity_ev 4.204

PM7_Back_Donation_Energy_ev -1.10075

PM7_Electrophilicity_ev 2.0069970474676357

OPENEYE_Name 2,2-dimethyl-6-[(4-phenylbutylamino)methyl]chroman-5-ol

SMILES c1ccc(cc1)CCCCNCc2ccc3c(c2O)CCC(O3)(C)C

Canonical_SMILES Oc1c(CNCCCCc2ccccc2)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

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

AuxInfo 1/0/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)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.7205,-8.0129,0;-2.5887,-7.5167,0;-.8537,-7.5141,0;-2.5901,-6.5115,0;-.8551,-6.5089,0;0,1.0057,0;.868,1.5138,0;1.736,-.0012,0;-1.7234,-6.0025,0;;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;-1.7248,-5.0025,0;-.8653,-.5013,0;-1.7263,-4.0025,0;-1.7277,-3.0025,0;-1.7292,-2.0025,0;-1.7306,-1.0025,0;2.6052,1.5109,0;.8675,-1.4978,0;-1.7197,-8.5129,0;-3.021,-7.7679,0;-.4207,-7.7641,0;-3.0242,-6.2634,0;-.4218,-6.2596,0;-.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;-2.2248,-5.0032,0;-1.2248,-5.0018,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.2263,-4.0032,0;-1.2263,-4.0018,0;-2.2277,-3.0032,0;-1.2277,-3.0018,0;-2.2292,-2.0032,0;-1.2292,-2.0018,0;-2.164,-.7531,0;1.3004,-1.748,0;

Duplicates CHEMBL5193350_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193350_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193350_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193350_p0.sdf

Formula	C₂₂H₂₉NO₂
MW	339.48
InChIKey	JEPIKWHWOUIGJU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.92
logP	4.9992
PSA	41.49
MR	103.751
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.15071
PM7_Total_Energy_ev	-3870.9649
PM7_Electronic_Energy_ev	-30336.41526
PM7_Dipole_Debye	2.25439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.607
PM7_LUMO_Energy_ev	0.199
PM7_COSMO_Area_square_ang	401.94
PM7_COSMO_Volue_cubic_ang	446
PM7_Electron_Affinity_ev	-0.199
PM7_Ionization_Energy_ev	8.607
PM7_Energy_Gap_ev	8.806
PM7_Global_Hardness_ev	4.403
PM7_Global_Softness_ev	0.2271178741766977
PM7_Chemical_Potential_ev	-4.204
PM7_Electronigativity_ev	4.204
PM7_Back_Donation_Energy_ev	-1.10075
PM7_Electrophilicity_ev	2.0069970474676357
OPENEYE_Name	2,2-dimethyl-6-[(4-phenylbutylamino)methyl]chroman-5-ol
SMILES	c1ccc(cc1)CCCCNCc2ccc3c(c2O)CCC(O3)(C)C
Canonical_SMILES	Oc1c(CNCCCCc2ccccc2)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
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
AuxInfo	1/0/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)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.7205,-8.0129,0;-2.5887,-7.5167,0;-.8537,-7.5141,0;-2.5901,-6.5115,0;-.8551,-6.5089,0;0,1.0057,0;.868,1.5138,0;1.736,-.0012,0;-1.7234,-6.0025,0;;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;-1.7248,-5.0025,0;-.8653,-.5013,0;-1.7263,-4.0025,0;-1.7277,-3.0025,0;-1.7292,-2.0025,0;-1.7306,-1.0025,0;2.6052,1.5109,0;.8675,-1.4978,0;-1.7197,-8.5129,0;-3.021,-7.7679,0;-.4207,-7.7641,0;-3.0242,-6.2634,0;-.4218,-6.2596,0;-.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;-2.2248,-5.0032,0;-1.2248,-5.0018,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.2263,-4.0032,0;-1.2263,-4.0018,0;-2.2277,-3.0032,0;-1.2277,-3.0018,0;-2.2292,-2.0032,0;-1.2292,-2.0018,0;-2.164,-.7531,0;1.3004,-1.748,0;
Duplicates	CHEMBL5193350_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193350_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193350_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193350_p0.sdf