CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194274_p0 (2536876)

Formula C₂₂H₂₇NO₂

MW 337.46

InChIKey ZQCAPLGMOJVIIE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 54

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 1

XLogP3 0

XLogP 5.09

logP 5.0798

PSA 41.49

MR 104.069

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.19082

PM7_Total_Energy_ev -3843.32721

PM7_Electronic_Energy_ev -29390.34065

PM7_Dipole_Debye 2.65946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.462

PM7_LUMO_Energy_ev -0.218

PM7_COSMO_Area_square_ang 401.43

PM7_COSMO_Volue_cubic_ang 439.82

PM7_Electron_Affinity_ev 0.218

PM7_Ionization_Energy_ev 8.462

PM7_Energy_Gap_ev 8.244

PM7_Global_Hardness_ev 4.122

PM7_Global_Softness_ev 0.242600679281902

PM7_Chemical_Potential_ev -4.34

PM7_Electronigativity_ev 4.34

PM7_Back_Donation_Energy_ev -1.0305

PM7_Electrophilicity_ev 2.2847646773410966

OPENEYE_Name 2,2-dimethyl-6-[(4-phenylbutylamino)methyl]chromen-7-ol

SMILES c1ccc(cc1)CCCCNCc2cc3c(cc2O)OC(C=C3)(C)C

Canonical_SMILES Oc1cc2OC(C)(C)C=Cc2cc1CNCCCCc1ccccc1

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

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

AuxInfo 1/0/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)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.7205,-8.0129,0;-2.5887,-7.5167,0;-.8537,-7.5141,0;-2.5901,-6.5115,0;-.8551,-6.5089,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;-1.7234,-6.0025,0;;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;-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;-.8675,1.5031,0;-1.7197,-8.5129,0;-3.021,-7.7679,0;-.4207,-7.7641,0;-3.0242,-6.2634,0;-.4218,-6.2596,0;.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;-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;-1.2998,1.2518,0;

Duplicates CHEMBL5194274_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194274_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194274_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194274_p0.sdf

Formula	C₂₂H₂₇NO₂
MW	337.46
InChIKey	ZQCAPLGMOJVIIE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	54
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	1
XLogP3	0
XLogP	5.09
logP	5.0798
PSA	41.49
MR	104.069
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.19082
PM7_Total_Energy_ev	-3843.32721
PM7_Electronic_Energy_ev	-29390.34065
PM7_Dipole_Debye	2.65946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.462
PM7_LUMO_Energy_ev	-0.218
PM7_COSMO_Area_square_ang	401.43
PM7_COSMO_Volue_cubic_ang	439.82
PM7_Electron_Affinity_ev	0.218
PM7_Ionization_Energy_ev	8.462
PM7_Energy_Gap_ev	8.244
PM7_Global_Hardness_ev	4.122
PM7_Global_Softness_ev	0.242600679281902
PM7_Chemical_Potential_ev	-4.34
PM7_Electronigativity_ev	4.34
PM7_Back_Donation_Energy_ev	-1.0305
PM7_Electrophilicity_ev	2.2847646773410966
OPENEYE_Name	2,2-dimethyl-6-[(4-phenylbutylamino)methyl]chromen-7-ol
SMILES	c1ccc(cc1)CCCCNCc2cc3c(cc2O)OC(C=C3)(C)C
Canonical_SMILES	Oc1cc2OC(C)(C)C=Cc2cc1CNCCCCc1ccccc1
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
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
AuxInfo	1/0/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)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.7205,-8.0129,0;-2.5887,-7.5167,0;-.8537,-7.5141,0;-2.5901,-6.5115,0;-.8551,-6.5089,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;-1.7234,-6.0025,0;;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;-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;-.8675,1.5031,0;-1.7197,-8.5129,0;-3.021,-7.7679,0;-.4207,-7.7641,0;-3.0242,-6.2634,0;-.4218,-6.2596,0;.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;-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;-1.2998,1.2518,0;
Duplicates	CHEMBL5194274_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194274_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194274_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194274_p0.sdf