CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108363 (8933)

Formula C₃₃H₃₁N₃O₃

MW 517.63

InChIKey OSJYYMJDMRDSMF-KERAYIIWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.28

logP 8.1075

PSA 91.32

MR 158.587

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.40213

PM7_Total_Energy_ev -5916.00247

PM7_Electronic_Energy_ev -51840.22704

PM7_Dipole_Debye 4.95787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.062

PM7_LUMO_Energy_ev -1.599

PM7_COSMO_Area_square_ang 560.46

PM7_COSMO_Volue_cubic_ang 636.7

PM7_Electron_Affinity_ev 1.599

PM7_Ionization_Energy_ev 8.062

PM7_Energy_Gap_ev 6.463

PM7_Global_Hardness_ev 3.2315

PM7_Global_Softness_ev 0.3094538140182578

PM7_Chemical_Potential_ev -4.8305

PM7_Electronigativity_ev 4.8305

PM7_Back_Donation_Energy_ev -0.807875

PM7_Electrophilicity_ev 3.6103559105678475

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

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)c5ccc(cc5)CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCc1ccc(cc1)C(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C33H31N3O3/c37-31(38)14-4-2-1-3-9-23-15-17-24(18-16-23)33(39)35-26-21-19-25(20-22-26)34-32-27-10-5-7-12-29(27)36-30-13-8-6-11-28(30)32/h5-8,10-13,15-22H,1-4,9,14H2,(H,34,36)(H,35,39)(H,37,38)/f/h34-35,37H

InChI_3D 1S/C33H31N3O3/c37-31(38)14-4-2-1-3-9-23-15-17-24(18-16-23)33(39)35-26-21-19-25(20-22-26)34-32-27-10-5-7-12-29(27)36-30-13-8-6-11-28(30)32/h5-8,10-13,15-22H,1-4,9,14H2,(H,34,36)(H,35,39)(H,37,38)

AuxInfo 1/1/N:32,33,30,31,1,2,3,4,28,5,6,11,12,29,9,10,7,8,13,14,15,16,20,19,23,24,17,18,21,22,27,25,26,35,36,34,38,39,37/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)(19,20)(21,22)(27,28)(29,30)(37,38)/F:32,33,30,31,1,2,3,4,28,5,6,11,12,29,9,10,7,8,13,14,15,16,20,19,23,24,17,18,21,22,27,25,26,35,36,34,39,38,37/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)(19,20)(21,22)(27,28)(29,30)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;d7;s8;s3;d4;;;d13;s14;d5;s6;s7d8;s9d10;d11s17;s12s18;s13d14;s15d16;s17d18;s19;;s20;s27;s28;s29;s30;s31s32;s21d22;s23s25;s24s26;d26;d27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s35;s36;s39;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;7.5692,7.1502,0;8.4407,5.65,0;8.4384,7.6552,0;9.3099,6.1549,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;1.7358,0,0;3.4735,.0022,0;7.5748,6.1502,0;9.3132,7.1601,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;6.7101,5.6479,0;15.366,10.6762,0;10.1778,7.6624,0;14.5013,10.1739,0;11.0425,8.1647,0;13.6366,9.6716,0;11.9072,8.667,0;12.7719,9.1693,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.7128,4.6479,0;5.8427,6.1456,0;16.2333,10.1786,0;15.3633,11.6762,0;-.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;7.1352,7.3984,0;8.4413,5.15,0;8.4356,8.1551,0;9.7429,5.9048,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;9.9267,8.0947,0;10.429,7.23,0;14.7524,9.7416,0;14.2501,10.6063,0;10.7914,8.597,0;11.2937,7.7323,0;13.8877,9.2393,0;13.3854,10.104,0;11.6561,9.0993,0;12.1584,8.2347,0;13.0231,8.737,0;12.5207,9.6017,0;2.1628,2.5055,0;7.1465,4.3991,0;15.7956,11.9274,0;

Duplicates CHEMBL108363

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108363.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108363.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108363.sdf

Formula	C₃₃H₃₁N₃O₃
MW	517.63
InChIKey	OSJYYMJDMRDSMF-KERAYIIWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.28
logP	8.1075
PSA	91.32
MR	158.587
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.40213
PM7_Total_Energy_ev	-5916.00247
PM7_Electronic_Energy_ev	-51840.22704
PM7_Dipole_Debye	4.95787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.062
PM7_LUMO_Energy_ev	-1.599
PM7_COSMO_Area_square_ang	560.46
PM7_COSMO_Volue_cubic_ang	636.7
PM7_Electron_Affinity_ev	1.599
PM7_Ionization_Energy_ev	8.062
PM7_Energy_Gap_ev	6.463
PM7_Global_Hardness_ev	3.2315
PM7_Global_Softness_ev	0.3094538140182578
PM7_Chemical_Potential_ev	-4.8305
PM7_Electronigativity_ev	4.8305
PM7_Back_Donation_Energy_ev	-0.807875
PM7_Electrophilicity_ev	3.6103559105678475
OPENEYE_Name	7-[4-[[4-(acridin-9-ylamino)phenyl]carbamoyl]phenyl]heptanoic acid
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)c5ccc(cc5)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1ccc(cc1)C(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C33H31N3O3/c37-31(38)14-4-2-1-3-9-23-15-17-24(18-16-23)33(39)35-26-21-19-25(20-22-26)34-32-27-10-5-7-12-29(27)36-30-13-8-6-11-28(30)32/h5-8,10-13,15-22H,1-4,9,14H2,(H,34,36)(H,35,39)(H,37,38)/f/h34-35,37H
InChI_3D	1S/C33H31N3O3/c37-31(38)14-4-2-1-3-9-23-15-17-24(18-16-23)33(39)35-26-21-19-25(20-22-26)34-32-27-10-5-7-12-29(27)36-30-13-8-6-11-28(30)32/h5-8,10-13,15-22H,1-4,9,14H2,(H,34,36)(H,35,39)(H,37,38)
AuxInfo	1/1/N:32,33,30,31,1,2,3,4,28,5,6,11,12,29,9,10,7,8,13,14,15,16,20,19,23,24,17,18,21,22,27,25,26,35,36,34,38,39,37/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)(19,20)(21,22)(27,28)(29,30)(37,38)/F:32,33,30,31,1,2,3,4,28,5,6,11,12,29,9,10,7,8,13,14,15,16,20,19,23,24,17,18,21,22,27,25,26,35,36,34,39,38,37/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)(19,20)(21,22)(27,28)(29,30)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;d7;s8;s3;d4;;;d13;s14;d5;s6;s7d8;s9d10;d11s17;s12s18;s13d14;s15d16;s17d18;s19;;s20;s27;s28;s29;s30;s31s32;s21d22;s23s25;s24s26;d26;d27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s35;s36;s39;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;7.5692,7.1502,0;8.4407,5.65,0;8.4384,7.6552,0;9.3099,6.1549,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;1.7358,0,0;3.4735,.0022,0;7.5748,6.1502,0;9.3132,7.1601,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;6.7101,5.6479,0;15.366,10.6762,0;10.1778,7.6624,0;14.5013,10.1739,0;11.0425,8.1647,0;13.6366,9.6716,0;11.9072,8.667,0;12.7719,9.1693,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.7128,4.6479,0;5.8427,6.1456,0;16.2333,10.1786,0;15.3633,11.6762,0;-.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;7.1352,7.3984,0;8.4413,5.15,0;8.4356,8.1551,0;9.7429,5.9048,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;9.9267,8.0947,0;10.429,7.23,0;14.7524,9.7416,0;14.2501,10.6063,0;10.7914,8.597,0;11.2937,7.7323,0;13.8877,9.2393,0;13.3854,10.104,0;11.6561,9.0993,0;12.1584,8.2347,0;13.0231,8.737,0;12.5207,9.6017,0;2.1628,2.5055,0;7.1465,4.3991,0;15.7956,11.9274,0;
Duplicates	CHEMBL108363
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108363.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108363.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108363.sdf