CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107042 (7480)

Formula C₂₆H₂₆N₂O₂

MW 398.5

InChIKey WWCUTIAJRCVZQH-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 6

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 5.36

logP 6.7822

PSA 62.22

MR 124.373

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.42544

PM7_Total_Energy_ev -4507.15462

PM7_Electronic_Energy_ev -36623.64644

PM7_Dipole_Debye 2.26231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.378

PM7_LUMO_Energy_ev -1.688

PM7_COSMO_Area_square_ang 444.87

PM7_COSMO_Volue_cubic_ang 500.11

PM7_Electron_Affinity_ev 1.688

PM7_Ionization_Energy_ev 8.378

PM7_Energy_Gap_ev 6.69

PM7_Global_Hardness_ev 3.345

PM7_Global_Softness_ev 0.29895366218236175

PM7_Chemical_Potential_ev -5.033

PM7_Electronigativity_ev 5.033

PM7_Back_Donation_Energy_ev -0.83625

PM7_Electrophilicity_ev 3.7864109118086695

OPENEYE_Name 7-[4-(acridin-9-ylamino)phenyl]heptanoic acid

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

Canonical_SMILES OC(=O)CCCCCCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C26H26N2O2/c29-25(30)14-4-2-1-3-9-19-15-17-20(18-16-19)27-26-21-10-5-7-12-23(21)28-24-13-8-6-11-22(24)26/h5-8,10-13,15-18H,1-4,9,14H2,(H,27,28)(H,29,30)/f/h27,29H

InChI_3D 1S/C26H26N2O2/c29-25(30)14-4-2-1-3-9-19-15-17-20(18-16-19)27-26-21-10-5-7-12-23(21)28-24-13-8-6-11-22(24)26/h5-8,10-13,15-18H,1-4,9,14H2,(H,27,28)(H,29,30)

AuxInfo 1/1/N:25,26,23,24,1,2,3,4,21,5,6,9,10,22,7,8,11,12,15,18,13,14,16,17,20,19,28,27,29,30/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)(21,22)(23,24)(29,30)/F:25,26,23,24,1,2,3,4,21,5,6,9,10,22,7,8,11,12,15,18,13,14,16,17,20,19,28,27,30,29/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)(21,22)(23,24)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;;s15;s20;s21;s22;s23;s24s25;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;s28;s30;/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;11.9009,7.6618,0;6.7128,4.6479,0;11.0362,7.1595,0;7.5775,5.1502,0;10.1715,6.6571,0;8.4421,5.6525,0;9.3068,6.1548,0;2.6038,-1.5046,0;2.5965,2.2567,0;12.7683,7.1641,0;11.8982,8.6618,0;-.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;11.2874,6.7271,0;10.7851,7.5918,0;7.3263,5.5826,0;7.8286,4.7179,0;10.4227,6.2248,0;9.9204,7.0895,0;8.191,6.0849,0;8.6933,5.2202,0;9.558,5.7225,0;9.0557,6.5872,0;2.1628,2.5055,0;12.3306,8.9129,0;

Duplicates CHEMBL107042

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107042.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107042.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107042.sdf

Formula	C₂₆H₂₆N₂O₂
MW	398.5
InChIKey	WWCUTIAJRCVZQH-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	6
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	5.36
logP	6.7822
PSA	62.22
MR	124.373
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.42544
PM7_Total_Energy_ev	-4507.15462
PM7_Electronic_Energy_ev	-36623.64644
PM7_Dipole_Debye	2.26231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.378
PM7_LUMO_Energy_ev	-1.688
PM7_COSMO_Area_square_ang	444.87
PM7_COSMO_Volue_cubic_ang	500.11
PM7_Electron_Affinity_ev	1.688
PM7_Ionization_Energy_ev	8.378
PM7_Energy_Gap_ev	6.69
PM7_Global_Hardness_ev	3.345
PM7_Global_Softness_ev	0.29895366218236175
PM7_Chemical_Potential_ev	-5.033
PM7_Electronigativity_ev	5.033
PM7_Back_Donation_Energy_ev	-0.83625
PM7_Electrophilicity_ev	3.7864109118086695
OPENEYE_Name	7-[4-(acridin-9-ylamino)phenyl]heptanoic acid
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C26H26N2O2/c29-25(30)14-4-2-1-3-9-19-15-17-20(18-16-19)27-26-21-10-5-7-12-23(21)28-24-13-8-6-11-22(24)26/h5-8,10-13,15-18H,1-4,9,14H2,(H,27,28)(H,29,30)/f/h27,29H
InChI_3D	1S/C26H26N2O2/c29-25(30)14-4-2-1-3-9-19-15-17-20(18-16-19)27-26-21-10-5-7-12-23(21)28-24-13-8-6-11-22(24)26/h5-8,10-13,15-18H,1-4,9,14H2,(H,27,28)(H,29,30)
AuxInfo	1/1/N:25,26,23,24,1,2,3,4,21,5,6,9,10,22,7,8,11,12,15,18,13,14,16,17,20,19,28,27,29,30/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)(21,22)(23,24)(29,30)/F:25,26,23,24,1,2,3,4,21,5,6,9,10,22,7,8,11,12,15,18,13,14,16,17,20,19,28,27,30,29/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)(21,22)(23,24)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;;s15;s20;s21;s22;s23;s24s25;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;s28;s30;/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;11.9009,7.6618,0;6.7128,4.6479,0;11.0362,7.1595,0;7.5775,5.1502,0;10.1715,6.6571,0;8.4421,5.6525,0;9.3068,6.1548,0;2.6038,-1.5046,0;2.5965,2.2567,0;12.7683,7.1641,0;11.8982,8.6618,0;-.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;11.2874,6.7271,0;10.7851,7.5918,0;7.3263,5.5826,0;7.8286,4.7179,0;10.4227,6.2248,0;9.9204,7.0895,0;8.191,6.0849,0;8.6933,5.2202,0;9.558,5.7225,0;9.0557,6.5872,0;2.1628,2.5055,0;12.3306,8.9129,0;
Duplicates	CHEMBL107042
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107042.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107042.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107042.sdf