CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110434 (11279)

Formula C₂₈H₃₁N₃O

MW 425.57

InChIKey WUPAEDWFWINJNP-KTWYIXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.09

logP 7.6634

PSA 68.01

MR 135.122

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.07791

PM7_Total_Energy_ev -4711.53573

PM7_Electronic_Energy_ev -39914.42063

PM7_Dipole_Debye 4.11988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.333

PM7_LUMO_Energy_ev -1.664

PM7_COSMO_Area_square_ang 488.78

PM7_COSMO_Volue_cubic_ang 546

PM7_Electron_Affinity_ev 1.664

PM7_Ionization_Energy_ev 8.333

PM7_Energy_Gap_ev 6.669

PM7_Global_Hardness_ev 3.3345

PM7_Global_Softness_ev 0.299895036737142

PM7_Chemical_Potential_ev -4.9985

PM7_Electronigativity_ev 4.9985

PM7_Back_Donation_Energy_ev -0.833625

PM7_Electrophilicity_ev 3.746439083820663

OPENEYE_Name 9-[4-(acridin-9-ylamino)phenyl]nonanamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CCCCCCCCC(=O)N

Canonical_SMILES NC(=O)CCCCCCCCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C28H31N3O/c29-27(32)16-6-4-2-1-3-5-11-21-17-19-22(20-18-21)30-28-23-12-7-9-14-25(23)31-26-15-10-8-13-24(26)28/h7-10,12-15,17-20H,1-6,11,16H2,(H2,29,32)(H,30,31)/f/h30H,29H2

InChI_3D 1S/C28H31N3O/c29-27(32)16-6-4-2-1-3-5-11-21-17-19-22(20-18-21)30-28-23-12-7-9-14-25(23)31-26-15-10-8-13-24(26)28/h7-10,12-15,17-20H,1-6,11,16H2,(H2,29,32)(H,30,31)

AuxInfo 1/1/N:27,28,25,26,23,24,1,2,3,4,21,5,6,9,10,22,7,8,11,12,15,18,13,14,16,17,20,19,30,31,29,32/E:(7,8)(9,10)(12,13)(14,15)(17,18)(19,20)(23,24)(25,26)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;;s15;s20;s21;s22;s23;s24;s25;s26s27;s16d17;s20;s18s19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s30;s31;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;13.6303,8.6664,0;6.7128,4.6479,0;12.7656,8.1641,0;7.5775,5.1502,0;11.9009,7.6618,0;8.4421,5.6525,0;11.0362,7.1595,0;9.3068,6.1548,0;10.1715,6.6571,0;2.6038,-1.5046,0;13.6276,9.6664,0;2.5965,2.2567,0;14.4976,8.1687,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;6.4616,5.0802,0;6.9639,4.2156,0;13.0167,7.7317,0;12.5144,8.5964,0;7.3263,5.5826,0;7.8286,4.7179,0;12.1521,7.2294,0;11.6497,8.0941,0;8.191,6.0849,0;8.6933,5.2202,0;11.2874,6.7271,0;10.7851,7.5918,0;9.0557,6.5872,0;9.558,5.7225,0;10.4227,6.2248,0;9.9204,7.0895,0;13.1939,9.9152,0;14.0599,9.9176,0;2.1628,2.5055,0;

Duplicates CHEMBL110434;CHEMBL3249631_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110434.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110434.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110434.sdf

Formula	C₂₈H₃₁N₃O
MW	425.57
InChIKey	WUPAEDWFWINJNP-KTWYIXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.09
logP	7.6634
PSA	68.01
MR	135.122
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.07791
PM7_Total_Energy_ev	-4711.53573
PM7_Electronic_Energy_ev	-39914.42063
PM7_Dipole_Debye	4.11988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.333
PM7_LUMO_Energy_ev	-1.664
PM7_COSMO_Area_square_ang	488.78
PM7_COSMO_Volue_cubic_ang	546
PM7_Electron_Affinity_ev	1.664
PM7_Ionization_Energy_ev	8.333
PM7_Energy_Gap_ev	6.669
PM7_Global_Hardness_ev	3.3345
PM7_Global_Softness_ev	0.299895036737142
PM7_Chemical_Potential_ev	-4.9985
PM7_Electronigativity_ev	4.9985
PM7_Back_Donation_Energy_ev	-0.833625
PM7_Electrophilicity_ev	3.746439083820663
OPENEYE_Name	9-[4-(acridin-9-ylamino)phenyl]nonanamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CCCCCCCCC(=O)N
Canonical_SMILES	NC(=O)CCCCCCCCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C28H31N3O/c29-27(32)16-6-4-2-1-3-5-11-21-17-19-22(20-18-21)30-28-23-12-7-9-14-25(23)31-26-15-10-8-13-24(26)28/h7-10,12-15,17-20H,1-6,11,16H2,(H2,29,32)(H,30,31)/f/h30H,29H2
InChI_3D	1S/C28H31N3O/c29-27(32)16-6-4-2-1-3-5-11-21-17-19-22(20-18-21)30-28-23-12-7-9-14-25(23)31-26-15-10-8-13-24(26)28/h7-10,12-15,17-20H,1-6,11,16H2,(H2,29,32)(H,30,31)
AuxInfo	1/1/N:27,28,25,26,23,24,1,2,3,4,21,5,6,9,10,22,7,8,11,12,15,18,13,14,16,17,20,19,30,31,29,32/E:(7,8)(9,10)(12,13)(14,15)(17,18)(19,20)(23,24)(25,26)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;;s15;s20;s21;s22;s23;s24;s25;s26s27;s16d17;s20;s18s19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s30;s31;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;13.6303,8.6664,0;6.7128,4.6479,0;12.7656,8.1641,0;7.5775,5.1502,0;11.9009,7.6618,0;8.4421,5.6525,0;11.0362,7.1595,0;9.3068,6.1548,0;10.1715,6.6571,0;2.6038,-1.5046,0;13.6276,9.6664,0;2.5965,2.2567,0;14.4976,8.1687,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;6.4616,5.0802,0;6.9639,4.2156,0;13.0167,7.7317,0;12.5144,8.5964,0;7.3263,5.5826,0;7.8286,4.7179,0;12.1521,7.2294,0;11.6497,8.0941,0;8.191,6.0849,0;8.6933,5.2202,0;11.2874,6.7271,0;10.7851,7.5918,0;9.0557,6.5872,0;9.558,5.7225,0;10.4227,6.2248,0;9.9204,7.0895,0;13.1939,9.9152,0;14.0599,9.9176,0;2.1628,2.5055,0;
Duplicates	CHEMBL110434;CHEMBL3249631_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110434.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110434.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110434.sdf