CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108964 (9595)

Formula C₂₇H₂₈N₂O₂

MW 412.53

InChIKey PVUWZRUYIKLLQS-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 7

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 5.85

logP 7.1723

PSA 62.22

MR 129.18

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.38705

PM7_Total_Energy_ev -4657.11383

PM7_Electronic_Energy_ev -38339.06632

PM7_Dipole_Debye 2.90536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.357

PM7_LUMO_Energy_ev -1.671

PM7_COSMO_Area_square_ang 465

PM7_COSMO_Volue_cubic_ang 522.49

PM7_Electron_Affinity_ev 1.671

PM7_Ionization_Energy_ev 8.357

PM7_Energy_Gap_ev 6.686

PM7_Global_Hardness_ev 3.343

PM7_Global_Softness_ev 0.2991325157044571

PM7_Chemical_Potential_ev -5.014

PM7_Electronigativity_ev 5.014

PM7_Back_Donation_Energy_ev -0.83575

PM7_Electrophilicity_ev 3.7601250373915645

OPENEYE_Name 8-[4-(acridin-9-ylamino)phenyl]octanoic acid

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

Canonical_SMILES OC(=O)CCCCCCCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C27H28N2O2/c30-26(31)15-5-3-1-2-4-10-20-16-18-21(19-17-20)28-27-22-11-6-8-13-24(22)29-25-14-9-7-12-23(25)27/h6-9,11-14,16-19H,1-5,10,15H2,(H,28,29)(H,30,31)/f/h28,30H

InChI_3D 1S/C27H28N2O2/c30-26(31)15-5-3-1-2-4-10-20-16-18-21(19-17-20)28-27-22-11-6-8-13-24(22)29-25-14-9-7-12-23(25)27/h6-9,11-14,16-19H,1-5,10,15H2,(H,28,29)(H,30,31)

AuxInfo 1/1/N:27,25,26,23,24,1,2,3,4,21,5,6,9,10,22,7,8,11,12,15,18,13,14,16,17,20,19,29,28,30,31/E:(6,7)(8,9)(11,12)(13,14)(16,17)(18,19)(22,23)(24,25)(30,31)/F:27,25,26,23,24,1,2,3,4,21,5,6,9,10,22,7,8,11,12,15,18,13,14,16,17,20,19,29,28,31,30/E:(6,7)(8,9)(11,12)(13,14)(16,17)(18,19)(22,23)(24,25)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;;s15;s20;s21;s22;s23;s24;s25s26;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;s29;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;12.7656,8.1641,0;6.7128,4.6479,0;11.9009,7.6618,0;7.5775,5.1502,0;11.0362,7.1595,0;8.4421,5.6525,0;10.1715,6.6571,0;9.3068,6.1548,0;2.6038,-1.5046,0;2.5965,2.2567,0;13.6329,7.6664,0;12.7629,9.1641,0;-.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;12.1521,7.2294,0;11.6497,8.0941,0;7.3263,5.5826,0;7.8286,4.7179,0;11.2874,6.7271,0;10.7851,7.5918,0;8.191,6.0849,0;8.6933,5.2202,0;10.4227,6.2248,0;9.9204,7.0895,0;9.0557,6.5872,0;9.558,5.7225,0;2.1628,2.5055,0;13.1953,9.4152,0;

Duplicates CHEMBL108964;CHEMBL3249609_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108964.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108964.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108964.sdf

Formula	C₂₇H₂₈N₂O₂
MW	412.53
InChIKey	PVUWZRUYIKLLQS-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	7
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	5.85
logP	7.1723
PSA	62.22
MR	129.18
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.38705
PM7_Total_Energy_ev	-4657.11383
PM7_Electronic_Energy_ev	-38339.06632
PM7_Dipole_Debye	2.90536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.357
PM7_LUMO_Energy_ev	-1.671
PM7_COSMO_Area_square_ang	465
PM7_COSMO_Volue_cubic_ang	522.49
PM7_Electron_Affinity_ev	1.671
PM7_Ionization_Energy_ev	8.357
PM7_Energy_Gap_ev	6.686
PM7_Global_Hardness_ev	3.343
PM7_Global_Softness_ev	0.2991325157044571
PM7_Chemical_Potential_ev	-5.014
PM7_Electronigativity_ev	5.014
PM7_Back_Donation_Energy_ev	-0.83575
PM7_Electrophilicity_ev	3.7601250373915645
OPENEYE_Name	8-[4-(acridin-9-ylamino)phenyl]octanoic acid
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CCCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C27H28N2O2/c30-26(31)15-5-3-1-2-4-10-20-16-18-21(19-17-20)28-27-22-11-6-8-13-24(22)29-25-14-9-7-12-23(25)27/h6-9,11-14,16-19H,1-5,10,15H2,(H,28,29)(H,30,31)/f/h28,30H
InChI_3D	1S/C27H28N2O2/c30-26(31)15-5-3-1-2-4-10-20-16-18-21(19-17-20)28-27-22-11-6-8-13-24(22)29-25-14-9-7-12-23(25)27/h6-9,11-14,16-19H,1-5,10,15H2,(H,28,29)(H,30,31)
AuxInfo	1/1/N:27,25,26,23,24,1,2,3,4,21,5,6,9,10,22,7,8,11,12,15,18,13,14,16,17,20,19,29,28,30,31/E:(6,7)(8,9)(11,12)(13,14)(16,17)(18,19)(22,23)(24,25)(30,31)/F:27,25,26,23,24,1,2,3,4,21,5,6,9,10,22,7,8,11,12,15,18,13,14,16,17,20,19,29,28,31,30/E:(6,7)(8,9)(11,12)(13,14)(16,17)(18,19)(22,23)(24,25)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;;s15;s20;s21;s22;s23;s24;s25s26;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;s29;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;12.7656,8.1641,0;6.7128,4.6479,0;11.9009,7.6618,0;7.5775,5.1502,0;11.0362,7.1595,0;8.4421,5.6525,0;10.1715,6.6571,0;9.3068,6.1548,0;2.6038,-1.5046,0;2.5965,2.2567,0;13.6329,7.6664,0;12.7629,9.1641,0;-.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;12.1521,7.2294,0;11.6497,8.0941,0;7.3263,5.5826,0;7.8286,4.7179,0;11.2874,6.7271,0;10.7851,7.5918,0;8.191,6.0849,0;8.6933,5.2202,0;10.4227,6.2248,0;9.9204,7.0895,0;9.0557,6.5872,0;9.558,5.7225,0;2.1628,2.5055,0;13.1953,9.4152,0;
Duplicates	CHEMBL108964;CHEMBL3249609_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108964.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108964.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108964.sdf