CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110812 (11706)

Formula C₂₈H₃₀N₂O₂

MW 426.56

InChIKey VOSBIUURNYAPBY-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 12

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.34

logP 7.5624

PSA 62.22

MR 133.987

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.76061

PM7_Total_Energy_ev -4806.96909

PM7_Electronic_Energy_ev -45168.96021

PM7_Dipole_Debye 3.33487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8

PM7_LUMO_Energy_ev -1.474

PM7_COSMO_Area_square_ang 431.84

PM7_COSMO_Volue_cubic_ang 555.08

PM7_Electron_Affinity_ev 1.474

PM7_Ionization_Energy_ev 8

PM7_Energy_Gap_ev 6.526

PM7_Global_Hardness_ev 3.263

PM7_Global_Softness_ev 0.30646644192460926

PM7_Chemical_Potential_ev -4.737

PM7_Electronigativity_ev 4.737

PM7_Back_Donation_Energy_ev -0.81575

PM7_Electrophilicity_ev 3.438426141587496

OPENEYE_Name 9-[4-(acridin-9-ylamino)phenyl]nonanoic acid

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

Canonical_SMILES OC(=O)CCCCCCCCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C28H30N2O2/c31-27(32)16-6-4-2-1-3-5-11-21-17-19-22(20-18-21)29-28-23-12-7-9-14-25(23)30-26-15-10-8-13-24(26)28/h7-10,12-15,17-20H,1-6,11,16H2,(H,29,30)(H,31,32)/f/h29,31H

InChI_3D 1S/C28H30N2O2/c31-27(32)16-6-4-2-1-3-5-11-21-17-19-22(20-18-21)29-28-23-12-7-9-14-25(23)30-26-15-10-8-13-24(26)28/h7-10,12-15,17-20H,1-6,11,16H2,(H,29,30)(H,31,32)

AuxInfo 1/1/N:27,28,25,26,23,24,1,2,3,4,21,5,6,9,10,22,7,8,11,12,15,18,13,14,16,17,20,19,30,29,31,32/E:(7,8)(9,10)(12,13)(14,15)(17,18)(19,20)(23,24)(25,26)(31,32)/F:27,28,25,26,23,24,1,2,3,4,21,5,6,9,10,22,7,8,11,12,15,18,13,14,16,17,20,19,30,29,32,31/E:(7,8)(9,10)(12,13)(14,15)(17,18)(19,20)(23,24)(25,26)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18s19;d20;s20;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;s32;/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;2.5965,2.2567,0;14.4976,8.1687,0;13.6276,9.6664,0;-.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;2.1628,2.5055,0;14.0599,9.9176,0;

Duplicates CHEMBL110812;CHEMBL3249610_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110812.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110812.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110812.sdf

Formula	C₂₈H₃₀N₂O₂
MW	426.56
InChIKey	VOSBIUURNYAPBY-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	12
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.34
logP	7.5624
PSA	62.22
MR	133.987
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.76061
PM7_Total_Energy_ev	-4806.96909
PM7_Electronic_Energy_ev	-45168.96021
PM7_Dipole_Debye	3.33487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8
PM7_LUMO_Energy_ev	-1.474
PM7_COSMO_Area_square_ang	431.84
PM7_COSMO_Volue_cubic_ang	555.08
PM7_Electron_Affinity_ev	1.474
PM7_Ionization_Energy_ev	8
PM7_Energy_Gap_ev	6.526
PM7_Global_Hardness_ev	3.263
PM7_Global_Softness_ev	0.30646644192460926
PM7_Chemical_Potential_ev	-4.737
PM7_Electronigativity_ev	4.737
PM7_Back_Donation_Energy_ev	-0.81575
PM7_Electrophilicity_ev	3.438426141587496
OPENEYE_Name	9-[4-(acridin-9-ylamino)phenyl]nonanoic acid
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CCCCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCCCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C28H30N2O2/c31-27(32)16-6-4-2-1-3-5-11-21-17-19-22(20-18-21)29-28-23-12-7-9-14-25(23)30-26-15-10-8-13-24(26)28/h7-10,12-15,17-20H,1-6,11,16H2,(H,29,30)(H,31,32)/f/h29,31H
InChI_3D	1S/C28H30N2O2/c31-27(32)16-6-4-2-1-3-5-11-21-17-19-22(20-18-21)29-28-23-12-7-9-14-25(23)30-26-15-10-8-13-24(26)28/h7-10,12-15,17-20H,1-6,11,16H2,(H,29,30)(H,31,32)
AuxInfo	1/1/N:27,28,25,26,23,24,1,2,3,4,21,5,6,9,10,22,7,8,11,12,15,18,13,14,16,17,20,19,30,29,31,32/E:(7,8)(9,10)(12,13)(14,15)(17,18)(19,20)(23,24)(25,26)(31,32)/F:27,28,25,26,23,24,1,2,3,4,21,5,6,9,10,22,7,8,11,12,15,18,13,14,16,17,20,19,30,29,32,31/E:(7,8)(9,10)(12,13)(14,15)(17,18)(19,20)(23,24)(25,26)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18s19;d20;s20;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;s32;/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;2.5965,2.2567,0;14.4976,8.1687,0;13.6276,9.6664,0;-.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;2.1628,2.5055,0;14.0599,9.9176,0;
Duplicates	CHEMBL110812;CHEMBL3249610_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110812.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110812.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110812.sdf