CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105771 (6003)

Formula C₂₈H₂₂N₂O

MW 402.49

InChIKey VTZXNOSLHHEJFT-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.66

logP 7.3836

PSA 34.15

MR 130.655

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.47951

PM7_Total_Energy_ev -4401.29888

PM7_Electronic_Energy_ev -37567.43692

PM7_Dipole_Debye 4.04679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.995

PM7_LUMO_Energy_ev -1.555

PM7_COSMO_Area_square_ang 433.88

PM7_COSMO_Volue_cubic_ang 491.99

PM7_Electron_Affinity_ev 1.555

PM7_Ionization_Energy_ev 7.995

PM7_Energy_Gap_ev 6.44

PM7_Global_Hardness_ev 3.22

PM7_Global_Softness_ev 0.3105590062111801

PM7_Chemical_Potential_ev -4.775

PM7_Electronigativity_ev 4.775

PM7_Back_Donation_Energy_ev -0.805

PM7_Electrophilicity_ev 3.5404697204968945

OPENEYE_Name ~{N}-[2-methoxy-4-[(~{E})-styryl]phenyl]acridin-9-amine

SMILES c1ccc(cc1)C=Cc2ccc(c(c2)OC)Nc3c4ccccc4nc5c3cccc5

Canonical_SMILES COc1cc(/C=C/c2ccccc2)ccc1Nc1c2ccccc2nc2c1cccc2

InChI 1/C28H22N2O/c1-31-27-19-21(16-15-20-9-3-2-4-10-20)17-18-26(27)30-28-22-11-5-7-13-24(22)29-25-14-8-6-12-23(25)28/h2-19H,1H3,(H,29,30)/f/h30H

InChI_3D 1S/C28H22N2O/c1-31-27-19-21(16-15-20-9-3-2-4-10-20)17-18-26(27)30-28-22-11-5-7-13-24(22)29-25-14-8-6-12-23(25)28/h2-19H,1H3,(H,29,30)/b16-15+

AuxInfo 1/1/N:28,1,4,5,2,3,6,7,10,11,8,9,13,14,26,27,12,15,16,19,20,17,18,21,22,23,25,24,29,30,31/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(22,23)(24,25)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2;d3;s4;d5;;s6;d7;d12;;d8;s9;d10s11;s12d16;d13s17;s14s18;s15;s17d18;s16d23;s19;s20w26;;s21d22;s23s24;s25s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s27;s28;s28;s28;s30;/rC:-4.1593,7.0984,0;;5.2154,.0028,0;-4.1551,6.0983,0;-3.2982,7.607,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;-3.281,5.6019,0;-2.4242,7.1106,0;-.6565,3.1178,0;.8679,-1.5033,0;4.3422,-1.5068,0;.211,2.6202,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;-2.4111,6.1055,0;-.665,4.1178,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;-1.5416,5.6116,0;-1.5345,4.6117,0;1.9365,5.6376,0;2.6038,-1.5046,0;2.5965,2.2567,0;1.9421,4.6376,0;-4.594,7.3453,0;-.4337,.2487,0;5.6486,.2525,0;-4.5867,5.8459,0;-3.3025,8.107,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;-3.279,5.1019,0;-1.9937,7.3649,0;-1.0881,2.8654,0;.8677,-2.0033,0;4.3417,-2.0068,0;.213,2.1202,0;.1984,5.1253,0;-1.1104,5.8647,0;-1.9658,4.3586,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;3.0289,2.5078,0;

Duplicates CHEMBL105771

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105771.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105771.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105771.sdf

Formula	C₂₈H₂₂N₂O
MW	402.49
InChIKey	VTZXNOSLHHEJFT-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.66
logP	7.3836
PSA	34.15
MR	130.655
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.47951
PM7_Total_Energy_ev	-4401.29888
PM7_Electronic_Energy_ev	-37567.43692
PM7_Dipole_Debye	4.04679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.995
PM7_LUMO_Energy_ev	-1.555
PM7_COSMO_Area_square_ang	433.88
PM7_COSMO_Volue_cubic_ang	491.99
PM7_Electron_Affinity_ev	1.555
PM7_Ionization_Energy_ev	7.995
PM7_Energy_Gap_ev	6.44
PM7_Global_Hardness_ev	3.22
PM7_Global_Softness_ev	0.3105590062111801
PM7_Chemical_Potential_ev	-4.775
PM7_Electronigativity_ev	4.775
PM7_Back_Donation_Energy_ev	-0.805
PM7_Electrophilicity_ev	3.5404697204968945
OPENEYE_Name	~{N}-[2-methoxy-4-[(~{E})-styryl]phenyl]acridin-9-amine
SMILES	c1ccc(cc1)C=Cc2ccc(c(c2)OC)Nc3c4ccccc4nc5c3cccc5
Canonical_SMILES	COc1cc(/C=C/c2ccccc2)ccc1Nc1c2ccccc2nc2c1cccc2
InChI	1/C28H22N2O/c1-31-27-19-21(16-15-20-9-3-2-4-10-20)17-18-26(27)30-28-22-11-5-7-13-24(22)29-25-14-8-6-12-23(25)28/h2-19H,1H3,(H,29,30)/f/h30H
InChI_3D	1S/C28H22N2O/c1-31-27-19-21(16-15-20-9-3-2-4-10-20)17-18-26(27)30-28-22-11-5-7-13-24(22)29-25-14-8-6-12-23(25)28/h2-19H,1H3,(H,29,30)/b16-15+
AuxInfo	1/1/N:28,1,4,5,2,3,6,7,10,11,8,9,13,14,26,27,12,15,16,19,20,17,18,21,22,23,25,24,29,30,31/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(22,23)(24,25)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2;d3;s4;d5;;s6;d7;d12;;d8;s9;d10s11;s12d16;d13s17;s14s18;s15;s17d18;s16d23;s19;s20w26;;s21d22;s23s24;s25s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s27;s28;s28;s28;s30;/rC:-4.1593,7.0984,0;;5.2154,.0028,0;-4.1551,6.0983,0;-3.2982,7.607,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;-3.281,5.6019,0;-2.4242,7.1106,0;-.6565,3.1178,0;.8679,-1.5033,0;4.3422,-1.5068,0;.211,2.6202,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;-2.4111,6.1055,0;-.665,4.1178,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;-1.5416,5.6116,0;-1.5345,4.6117,0;1.9365,5.6376,0;2.6038,-1.5046,0;2.5965,2.2567,0;1.9421,4.6376,0;-4.594,7.3453,0;-.4337,.2487,0;5.6486,.2525,0;-4.5867,5.8459,0;-3.3025,8.107,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;-3.279,5.1019,0;-1.9937,7.3649,0;-1.0881,2.8654,0;.8677,-2.0033,0;4.3417,-2.0068,0;.213,2.1202,0;.1984,5.1253,0;-1.1104,5.8647,0;-1.9658,4.3586,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;3.0289,2.5078,0;
Duplicates	CHEMBL105771
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105771.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105771.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105771.sdf