CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195725 (2538455)

Formula C₂₂H₂₁NO₂

MW 331.41

InChIKey WTPMCBUZFZLDFY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.88

logP 4.7237

PSA 29.54

MR 103.503

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.09846

PM7_Total_Energy_ev -3760.48583

PM7_Electronic_Energy_ev -30274.91288

PM7_Dipole_Debye 5.29685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.803

PM7_LUMO_Energy_ev -0.552

PM7_COSMO_Area_square_ang 350.95

PM7_COSMO_Volue_cubic_ang 412.92

PM7_Electron_Affinity_ev 0.552

PM7_Ionization_Energy_ev 7.803

PM7_Energy_Gap_ev 7.251

PM7_Global_Hardness_ev 3.6255

PM7_Global_Softness_ev 0.2758240242725141

PM7_Chemical_Potential_ev -4.1775

PM7_Electronigativity_ev 4.1775

PM7_Back_Donation_Energy_ev -0.906375

PM7_Electrophilicity_ev 2.406772341745966

OPENEYE_Name 1-[6-(dimethylamino)-2-naphthyl]-2-(phenoxymethyl)prop-2-en-1-one

SMILES c1ccc(cc1)OCC(=C)C(=O)c2ccc3cc(ccc3c2)N(C)C

Canonical_SMILES C=C(C(=O)c1ccc2c(c1)ccc(c2)N(C)C)COc1ccccc1

InChI 1/C22H21NO2/c1-16(15-25-21-7-5-4-6-8-21)22(24)19-10-9-18-14-20(23(2)3)12-11-17(18)13-19/h4-14H,1,15H2,2-3H3

InChI_3D 1S/C22H21NO2/c1-16(15-25-21-7-5-4-6-8-21)22(24)19-10-9-18-14-20(23(2)3)12-11-17(18)13-19/h4-14H,1,15H2,2-3H3

AuxInfo 1/0/N:17,20,21,1,2,3,8,9,4,6,5,7,10,11,22,19,12,13,14,15,16,18,23,24,25/E:(2,3)(5,6)(7,8)/rA:46nCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;;;s5s10;s4s11d12;s6d10;s7d11;d8s9;;s14;d17s18;;;s19;s15s20s21;d18;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;/rC:-5.8527,-1.3781,0;-4.9888,-.8744,0;-5.8542,-2.3781,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;-4.1176,-1.3757,0;-4.983,-2.8795,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-4.1102,-2.3808,0;-.6461,-2.3759,0;-1.5143,-.8772,0;-1.5129,-1.8772,0;5.2056,1.0084,0;4.3391,2.5081,0;-2.3782,-2.3784,0;4.3394,1.5081,0;-2.381,-.3784,0;-3.2435,-2.8796,0;-6.2861,-1.1287,0;-4.9903,-.3744,0;-6.2872,-2.6281,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;-3.6857,-1.1238,0;-4.9837,-3.3795,0;.8677,-.9978,0;2.5999,2.0124,0;-.2135,-2.1253,0;-.6454,-2.8759,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;4.8391,2.5083,0;3.8391,2.508,0;4.339,3.0081,0;-2.1276,-2.811,0;-2.6288,-1.9457,0;

Duplicates CHEMBL5195725

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195725.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195725.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195725.sdf

Formula	C₂₂H₂₁NO₂
MW	331.41
InChIKey	WTPMCBUZFZLDFY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.88
logP	4.7237
PSA	29.54
MR	103.503
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.09846
PM7_Total_Energy_ev	-3760.48583
PM7_Electronic_Energy_ev	-30274.91288
PM7_Dipole_Debye	5.29685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.803
PM7_LUMO_Energy_ev	-0.552
PM7_COSMO_Area_square_ang	350.95
PM7_COSMO_Volue_cubic_ang	412.92
PM7_Electron_Affinity_ev	0.552
PM7_Ionization_Energy_ev	7.803
PM7_Energy_Gap_ev	7.251
PM7_Global_Hardness_ev	3.6255
PM7_Global_Softness_ev	0.2758240242725141
PM7_Chemical_Potential_ev	-4.1775
PM7_Electronigativity_ev	4.1775
PM7_Back_Donation_Energy_ev	-0.906375
PM7_Electrophilicity_ev	2.406772341745966
OPENEYE_Name	1-[6-(dimethylamino)-2-naphthyl]-2-(phenoxymethyl)prop-2-en-1-one
SMILES	c1ccc(cc1)OCC(=C)C(=O)c2ccc3cc(ccc3c2)N(C)C
Canonical_SMILES	C=C(C(=O)c1ccc2c(c1)ccc(c2)N(C)C)COc1ccccc1
InChI	1/C22H21NO2/c1-16(15-25-21-7-5-4-6-8-21)22(24)19-10-9-18-14-20(23(2)3)12-11-17(18)13-19/h4-14H,1,15H2,2-3H3
InChI_3D	1S/C22H21NO2/c1-16(15-25-21-7-5-4-6-8-21)22(24)19-10-9-18-14-20(23(2)3)12-11-17(18)13-19/h4-14H,1,15H2,2-3H3
AuxInfo	1/0/N:17,20,21,1,2,3,8,9,4,6,5,7,10,11,22,19,12,13,14,15,16,18,23,24,25/E:(2,3)(5,6)(7,8)/rA:46nCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;;;s5s10;s4s11d12;s6d10;s7d11;d8s9;;s14;d17s18;;;s19;s15s20s21;d18;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;/rC:-5.8527,-1.3781,0;-4.9888,-.8744,0;-5.8542,-2.3781,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;-4.1176,-1.3757,0;-4.983,-2.8795,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-4.1102,-2.3808,0;-.6461,-2.3759,0;-1.5143,-.8772,0;-1.5129,-1.8772,0;5.2056,1.0084,0;4.3391,2.5081,0;-2.3782,-2.3784,0;4.3394,1.5081,0;-2.381,-.3784,0;-3.2435,-2.8796,0;-6.2861,-1.1287,0;-4.9903,-.3744,0;-6.2872,-2.6281,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;-3.6857,-1.1238,0;-4.9837,-3.3795,0;.8677,-.9978,0;2.5999,2.0124,0;-.2135,-2.1253,0;-.6454,-2.8759,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;4.8391,2.5083,0;3.8391,2.508,0;4.339,3.0081,0;-2.1276,-2.811,0;-2.6288,-1.9457,0;
Duplicates	CHEMBL5195725
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195725.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195725.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195725.sdf