CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185134_p0 (2526892)

Formula C₂₂H₂₅NO₂

MW 335.45

InChIKey RCWXHDBGQZGVNI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 4.3594

PSA 29.54

MR 102.683

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.22107

PM7_Total_Energy_ev -3815.48774

PM7_Electronic_Energy_ev -29777.75263

PM7_Dipole_Debye 6.0603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.865

PM7_LUMO_Energy_ev -0.601

PM7_COSMO_Area_square_ang 386.64

PM7_COSMO_Volue_cubic_ang 429.81

PM7_Electron_Affinity_ev 0.601

PM7_Ionization_Energy_ev 8.865

PM7_Energy_Gap_ev 8.264

PM7_Global_Hardness_ev 4.132

PM7_Global_Softness_ev 0.2420135527589545

PM7_Chemical_Potential_ev -4.733

PM7_Electronigativity_ev 4.733

PM7_Back_Donation_Energy_ev -1.033

PM7_Electrophilicity_ev 2.7107077686350434

OPENEYE_Name (2~{E})-2-[[4-(diethylaminomethyl)phenyl]methylene]-5-methoxy-indan-1-one

SMILES c1cc(cc2c1C(=O)C(=Cc3ccc(cc3)CN(CC)CC)C2)OC

Canonical_SMILES CCN(Cc1ccc(cc1)/C=C/1Cc2c(C1=O)ccc(c2)OC)CC

InChI 1/C22H25NO2/c1-4-23(5-2)15-17-8-6-16(7-9-17)12-19-13-18-14-20(25-3)10-11-21(18)22(19)24/h6-12,14H,4-5,13,15H2,1-3H3

InChI_3D 1S/C22H25NO2/c1-4-23(5-2)15-17-8-6-16(7-9-17)12-19-13-18-14-20(25-3)10-11-21(18)22(19)24/h6-12,14H,4-5,13,15H2,1-3H3/b19-12+

AuxInfo 1/0/N:17,18,19,21,22,2,3,4,5,6,1,15,16,7,20,9,11,10,14,12,8,13,23,24,25/E:(1,2)(4,5)(6,7)(8,9)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s7d8;s4d5;s6d7;s8;s13;s9w14;s10s14;;;;s11;s17;s18;s20s21s22;d13;s12s19;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:.868,-.4979,0;4.6581,2.8824,0;6.1607,2.015,0;5.1607,3.753,0;6.6633,2.8856,0;;.868,1.5137,0;1.736,-.0013,0;5.1607,2.0179,0;1.736,1.0058,0;6.1658,3.759,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;4.2858,.5023,0;2.6938,1.3168,0;6.1656,7.2231,0;9.1657,5.4912,0;-1.732,1.0008,0;6.6658,4.625,0;6.6657,6.3571,0;8.1657,5.4911,0;7.1657,5.4911,0;3.0028,-1.2637,0;-.8675,1.5033,0;.8677,-.9979,0;4.1581,2.8817,0;6.4101,1.5816,0;4.9094,4.1852,0;7.1633,2.8841,0;-.4327,-.2506,0;.868,2.0137,0;4.5358,.0693,0;2.4905,1.7736,0;3.1268,1.5668,0;5.7326,6.973,0;6.5986,7.4731,0;5.9156,7.6561,0;9.1657,5.9912,0;9.1657,4.9912,0;9.6657,5.4912,0;-1.9833,1.433,0;-1.4808,.5685,0;-2.1643,.7495,0;6.2327,4.875,0;7.0988,4.3751,0;7.0987,6.6071,0;6.2327,6.1071,0;8.1657,4.9911,0;8.1657,5.9911,0;

Duplicates CHEMBL5185134_p0;CHEMBL5207442_p0;CHEMBL5209347_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185134_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185134_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185134_p0.sdf

Formula	C₂₂H₂₅NO₂
MW	335.45
InChIKey	RCWXHDBGQZGVNI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	4.3594
PSA	29.54
MR	102.683
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.22107
PM7_Total_Energy_ev	-3815.48774
PM7_Electronic_Energy_ev	-29777.75263
PM7_Dipole_Debye	6.0603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.865
PM7_LUMO_Energy_ev	-0.601
PM7_COSMO_Area_square_ang	386.64
PM7_COSMO_Volue_cubic_ang	429.81
PM7_Electron_Affinity_ev	0.601
PM7_Ionization_Energy_ev	8.865
PM7_Energy_Gap_ev	8.264
PM7_Global_Hardness_ev	4.132
PM7_Global_Softness_ev	0.2420135527589545
PM7_Chemical_Potential_ev	-4.733
PM7_Electronigativity_ev	4.733
PM7_Back_Donation_Energy_ev	-1.033
PM7_Electrophilicity_ev	2.7107077686350434
OPENEYE_Name	(2~{E})-2-[[4-(diethylaminomethyl)phenyl]methylene]-5-methoxy-indan-1-one
SMILES	c1cc(cc2c1C(=O)C(=Cc3ccc(cc3)CN(CC)CC)C2)OC
Canonical_SMILES	CCN(Cc1ccc(cc1)/C=C/1Cc2c(C1=O)ccc(c2)OC)CC
InChI	1/C22H25NO2/c1-4-23(5-2)15-17-8-6-16(7-9-17)12-19-13-18-14-20(25-3)10-11-21(18)22(19)24/h6-12,14H,4-5,13,15H2,1-3H3
InChI_3D	1S/C22H25NO2/c1-4-23(5-2)15-17-8-6-16(7-9-17)12-19-13-18-14-20(25-3)10-11-21(18)22(19)24/h6-12,14H,4-5,13,15H2,1-3H3/b19-12+
AuxInfo	1/0/N:17,18,19,21,22,2,3,4,5,6,1,15,16,7,20,9,11,10,14,12,8,13,23,24,25/E:(1,2)(4,5)(6,7)(8,9)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s7d8;s4d5;s6d7;s8;s13;s9w14;s10s14;;;;s11;s17;s18;s20s21s22;d13;s12s19;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:.868,-.4979,0;4.6581,2.8824,0;6.1607,2.015,0;5.1607,3.753,0;6.6633,2.8856,0;;.868,1.5137,0;1.736,-.0013,0;5.1607,2.0179,0;1.736,1.0058,0;6.1658,3.759,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;4.2858,.5023,0;2.6938,1.3168,0;6.1656,7.2231,0;9.1657,5.4912,0;-1.732,1.0008,0;6.6658,4.625,0;6.6657,6.3571,0;8.1657,5.4911,0;7.1657,5.4911,0;3.0028,-1.2637,0;-.8675,1.5033,0;.8677,-.9979,0;4.1581,2.8817,0;6.4101,1.5816,0;4.9094,4.1852,0;7.1633,2.8841,0;-.4327,-.2506,0;.868,2.0137,0;4.5358,.0693,0;2.4905,1.7736,0;3.1268,1.5668,0;5.7326,6.973,0;6.5986,7.4731,0;5.9156,7.6561,0;9.1657,5.9912,0;9.1657,4.9912,0;9.6657,5.4912,0;-1.9833,1.433,0;-1.4808,.5685,0;-2.1643,.7495,0;6.2327,4.875,0;7.0988,4.3751,0;7.0987,6.6071,0;6.2327,6.1071,0;8.1657,4.9911,0;8.1657,5.9911,0;
Duplicates	CHEMBL5185134_p0;CHEMBL5207442_p0;CHEMBL5209347_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185134_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185134_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185134_p0.sdf