CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110135 (10931)

Formula C₂₇H₂₃N₅O₃S

MW 497.57

InChIKey KXEORRSEHQLIEB-WRPLANPYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 7.5199

PSA 120.6

MR 145.784

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.56166

PM7_Total_Energy_ev -5619.1315

PM7_Electronic_Energy_ev -47965.20198

PM7_Dipole_Debye 10.35608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.151

PM7_LUMO_Energy_ev -1.666

PM7_COSMO_Area_square_ang 490.37

PM7_COSMO_Volue_cubic_ang 563.63

PM7_Electron_Affinity_ev 1.666

PM7_Ionization_Energy_ev 8.151

PM7_Energy_Gap_ev 6.485

PM7_Global_Hardness_ev 3.2425

PM7_Global_Softness_ev 0.3084040092521203

PM7_Chemical_Potential_ev -4.9085

PM7_Electronigativity_ev 4.9085

PM7_Back_Donation_Energy_ev -0.810625

PM7_Electrophilicity_ev 3.715246299151889

OPENEYE_Name 1-[4-(acridin-9-ylamino)phenyl]-3-[4-(methanesulfonamido)phenyl]urea

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)NS(=O)(=O)C

Canonical_SMILES O=C(Nc1ccc(cc1)NS(=O)(=O)C)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C27H23N5O3S/c1-36(34,35)32-21-16-14-20(15-17-21)30-27(33)29-19-12-10-18(11-13-19)28-26-22-6-2-4-8-24(22)31-25-9-5-3-7-23(25)26/h2-17,32H,1H3,(H,28,31)(H2,29,30,33)/f/h28-30H

InChI_3D 1S/C27H23N5O3S/c1-36(34,35)32-21-16-14-20(15-17-21)30-27(33)29-19-12-10-18(11-13-19)28-26-22-6-2-4-8-24(22)31-25-9-5-3-7-23(25)26/h2-17,32H,1H3,(H,28,31)(H2,29,30,33)

AuxInfo 1/1/N:27,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,21,22,23,24,17,18,19,20,25,26,29,30,31,28,32,33,34,35,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(22,23)(24,25)(34,35)/F:m/E:m/CRV:36.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;;;d13;s14;d5;s6;d7s17;s8s18;s9d10;s11d12;s13d14;s15d16;s17d18;;;s19d20;s21s25;s22s26;s23s26;s24;d26;;;s27s32d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s29;s30;s31;s32;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.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;10.1754,4.6597,0;9.3119,3.1548,0;11.0473,4.1594,0;10.1838,2.6545,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;9.3122,4.1548,0;11.0559,3.1543,0;2.6012,.5067,0;7.5801,4.1502,0;14.3032,3.288,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.7128,4.6479,0;8.4448,4.6525,0;12.5738,2.2834,0;7.5828,3.1502,0;13.9408,1.921,0;12.9362,3.6504,0;13.4385,2.7857,0;-.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;.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;10.1734,5.1597,0;8.8792,2.9043,0;11.4789,4.4118,0;10.1837,2.1545,0;14.052,3.7203,0;14.5543,2.8556,0;14.7355,3.5391,0;2.1628,2.5055,0;6.7114,5.1479,0;8.4435,5.1525,0;12.5751,1.7834,0;

Duplicates CHEMBL110135;CHEMBL1202986_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110135.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110135.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110135.sdf

Formula	C₂₇H₂₃N₅O₃S
MW	497.57
InChIKey	KXEORRSEHQLIEB-WRPLANPYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	7.5199
PSA	120.6
MR	145.784
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.56166
PM7_Total_Energy_ev	-5619.1315
PM7_Electronic_Energy_ev	-47965.20198
PM7_Dipole_Debye	10.35608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.151
PM7_LUMO_Energy_ev	-1.666
PM7_COSMO_Area_square_ang	490.37
PM7_COSMO_Volue_cubic_ang	563.63
PM7_Electron_Affinity_ev	1.666
PM7_Ionization_Energy_ev	8.151
PM7_Energy_Gap_ev	6.485
PM7_Global_Hardness_ev	3.2425
PM7_Global_Softness_ev	0.3084040092521203
PM7_Chemical_Potential_ev	-4.9085
PM7_Electronigativity_ev	4.9085
PM7_Back_Donation_Energy_ev	-0.810625
PM7_Electrophilicity_ev	3.715246299151889
OPENEYE_Name	1-[4-(acridin-9-ylamino)phenyl]-3-[4-(methanesulfonamido)phenyl]urea
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)NS(=O)(=O)C
Canonical_SMILES	O=C(Nc1ccc(cc1)NS(=O)(=O)C)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C27H23N5O3S/c1-36(34,35)32-21-16-14-20(15-17-21)30-27(33)29-19-12-10-18(11-13-19)28-26-22-6-2-4-8-24(22)31-25-9-5-3-7-23(25)26/h2-17,32H,1H3,(H,28,31)(H2,29,30,33)/f/h28-30H
InChI_3D	1S/C27H23N5O3S/c1-36(34,35)32-21-16-14-20(15-17-21)30-27(33)29-19-12-10-18(11-13-19)28-26-22-6-2-4-8-24(22)31-25-9-5-3-7-23(25)26/h2-17,32H,1H3,(H,28,31)(H2,29,30,33)
AuxInfo	1/1/N:27,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,21,22,23,24,17,18,19,20,25,26,29,30,31,28,32,33,34,35,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(22,23)(24,25)(34,35)/F:m/E:m/CRV:36.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;;;d13;s14;d5;s6;d7s17;s8s18;s9d10;s11d12;s13d14;s15d16;s17d18;;;s19d20;s21s25;s22s26;s23s26;s24;d26;;;s27s32d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s29;s30;s31;s32;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.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;10.1754,4.6597,0;9.3119,3.1548,0;11.0473,4.1594,0;10.1838,2.6545,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;9.3122,4.1548,0;11.0559,3.1543,0;2.6012,.5067,0;7.5801,4.1502,0;14.3032,3.288,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.7128,4.6479,0;8.4448,4.6525,0;12.5738,2.2834,0;7.5828,3.1502,0;13.9408,1.921,0;12.9362,3.6504,0;13.4385,2.7857,0;-.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;.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;10.1734,5.1597,0;8.8792,2.9043,0;11.4789,4.4118,0;10.1837,2.1545,0;14.052,3.7203,0;14.5543,2.8556,0;14.7355,3.5391,0;2.1628,2.5055,0;6.7114,5.1479,0;8.4435,5.1525,0;12.5751,1.7834,0;
Duplicates	CHEMBL110135;CHEMBL1202986_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110135.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110135.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110135.sdf