CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110197 (11010)

Formula C₂₉H₃₅N₃O₄S

MW 521.67

InChIKey BQEQHPINYSYRKS-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.13

logP 8.4778

PSA 97.93

MR 153.695

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.1947

PM7_Total_Energy_ev -5949.86211

PM7_Electronic_Energy_ev -57087.12243

PM7_Dipole_Debye 4.15633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.013

PM7_LUMO_Energy_ev -1.654

PM7_COSMO_Area_square_ang 543.95

PM7_COSMO_Volue_cubic_ang 629.25

PM7_Electron_Affinity_ev 1.654

PM7_Ionization_Energy_ev 8.013

PM7_Energy_Gap_ev 6.359

PM7_Global_Hardness_ev 3.1795

PM7_Global_Softness_ev 0.31451486082717406

PM7_Chemical_Potential_ev -4.8335

PM7_Electronigativity_ev 4.8335

PM7_Back_Donation_Energy_ev -0.794875

PM7_Electrophilicity_ev 3.6739616685013368

OPENEYE_Name ~{N}-[4-[(4-butoxyacridin-9-yl)amino]-3-methoxy-phenyl]pentane-1-sulfonamide

SMILES c1ccc2c(c1)c(c3cccc(c3n2)OCCCC)Nc4ccc(cc4OC)NS(=O)(=O)CCCCC

Canonical_SMILES CCCCOc1cccc2c1nc1ccccc1c2Nc1ccc(cc1OC)NS(=O)(=O)CCCCC

InChI 1/C29H35N3O4S/c1-4-6-10-19-37(33,34)32-21-16-17-25(27(20-21)35-3)31-28-22-12-8-9-14-24(22)30-29-23(28)13-11-15-26(29)36-18-7-5-2/h8-9,11-17,20,32H,4-7,10,18-19H2,1-3H3,(H,30,31)/f/h31H

InChI_3D 1S/C29H35N3O4S/c1-4-6-10-19-37(33,34)32-21-16-17-25(27(20-21)35-3)31-28-22-12-8-9-14-24(22)30-29-23(28)13-11-15-26(29)36-18-7-5-2/h8-9,11-17,20,32H,4-7,10,18-19H2,1-3H3,(H,30,31)

AuxInfo 1/1/N:20,21,22,23,24,25,26,1,2,27,3,4,5,6,9,7,8,28,29,10,15,11,12,13,16,18,19,17,14,30,31,32,33,34,35,36,37/E:(33,34)/F:m/E:m/CRV:37.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;s3;;d4;s5;d6s11;s12;s7d10;s8;s11d12;d9s14;s10d16;;;;s20;s21;s23;s24;s25;s26;s27;s13d14;s16s17;s15;;;s19s22;s18s28;s29s32d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;s32;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.8449,3.1352,0;4.9801,2.6329,0;5.2158,-1.0053,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;4.3422,-1.5068,0;4.1041,4.1409,0;12.556,1.9986,0;7.8032,-4.5104,0;2.372,4.1414,0;11.6909,2.5001,0;6.9377,-4.0095,0;10.8257,3.0016,0;6.0722,-3.5086,0;9.9606,3.5031,0;5.2067,-3.0077,0;9.0954,4.0046,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;8.7317,5.3713,0;7.7288,3.6409,0;3.2382,4.6411,0;4.3412,-2.5068,0;8.2302,4.5061,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;6.2778,2.8851,0;4.9807,2.1329,0;5.6486,-1.2557,0;4.9793,5.1381,0;12.3053,1.566,0;12.8068,2.4312,0;12.9886,1.7479,0;8.0537,-4.0776,0;7.5528,-4.9431,0;8.236,-4.7608,0;2.6219,3.7083,0;2.1221,4.5744,0;1.9389,3.8915,0;11.9416,2.9327,0;11.4401,2.0675,0;6.6872,-4.4422,0;7.1881,-3.5767,0;11.0765,3.4342,0;10.575,2.569,0;5.8217,-3.9413,0;6.3226,-3.0758,0;10.2113,3.9357,0;9.7098,3.0705,0;4.9562,-3.4404,0;5.4571,-2.5749,0;9.3462,4.4372,0;8.8447,3.572,0;2.1628,2.5055,0;7.366,5.5076,0;

Duplicates CHEMBL110197

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110197.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110197.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110197.sdf

Formula	C₂₉H₃₅N₃O₄S
MW	521.67
InChIKey	BQEQHPINYSYRKS-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.13
logP	8.4778
PSA	97.93
MR	153.695
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.1947
PM7_Total_Energy_ev	-5949.86211
PM7_Electronic_Energy_ev	-57087.12243
PM7_Dipole_Debye	4.15633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.013
PM7_LUMO_Energy_ev	-1.654
PM7_COSMO_Area_square_ang	543.95
PM7_COSMO_Volue_cubic_ang	629.25
PM7_Electron_Affinity_ev	1.654
PM7_Ionization_Energy_ev	8.013
PM7_Energy_Gap_ev	6.359
PM7_Global_Hardness_ev	3.1795
PM7_Global_Softness_ev	0.31451486082717406
PM7_Chemical_Potential_ev	-4.8335
PM7_Electronigativity_ev	4.8335
PM7_Back_Donation_Energy_ev	-0.794875
PM7_Electrophilicity_ev	3.6739616685013368
OPENEYE_Name	~{N}-[4-[(4-butoxyacridin-9-yl)amino]-3-methoxy-phenyl]pentane-1-sulfonamide
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)OCCCC)Nc4ccc(cc4OC)NS(=O)(=O)CCCCC
Canonical_SMILES	CCCCOc1cccc2c1nc1ccccc1c2Nc1ccc(cc1OC)NS(=O)(=O)CCCCC
InChI	1/C29H35N3O4S/c1-4-6-10-19-37(33,34)32-21-16-17-25(27(20-21)35-3)31-28-22-12-8-9-14-24(22)30-29-23(28)13-11-15-26(29)36-18-7-5-2/h8-9,11-17,20,32H,4-7,10,18-19H2,1-3H3,(H,30,31)/f/h31H
InChI_3D	1S/C29H35N3O4S/c1-4-6-10-19-37(33,34)32-21-16-17-25(27(20-21)35-3)31-28-22-12-8-9-14-24(22)30-29-23(28)13-11-15-26(29)36-18-7-5-2/h8-9,11-17,20,32H,4-7,10,18-19H2,1-3H3,(H,30,31)
AuxInfo	1/1/N:20,21,22,23,24,25,26,1,2,27,3,4,5,6,9,7,8,28,29,10,15,11,12,13,16,18,19,17,14,30,31,32,33,34,35,36,37/E:(33,34)/F:m/E:m/CRV:37.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;s3;;d4;s5;d6s11;s12;s7d10;s8;s11d12;d9s14;s10d16;;;;s20;s21;s23;s24;s25;s26;s27;s13d14;s16s17;s15;;;s19s22;s18s28;s29s32d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;s32;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.8449,3.1352,0;4.9801,2.6329,0;5.2158,-1.0053,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;4.3422,-1.5068,0;4.1041,4.1409,0;12.556,1.9986,0;7.8032,-4.5104,0;2.372,4.1414,0;11.6909,2.5001,0;6.9377,-4.0095,0;10.8257,3.0016,0;6.0722,-3.5086,0;9.9606,3.5031,0;5.2067,-3.0077,0;9.0954,4.0046,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;8.7317,5.3713,0;7.7288,3.6409,0;3.2382,4.6411,0;4.3412,-2.5068,0;8.2302,4.5061,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;6.2778,2.8851,0;4.9807,2.1329,0;5.6486,-1.2557,0;4.9793,5.1381,0;12.3053,1.566,0;12.8068,2.4312,0;12.9886,1.7479,0;8.0537,-4.0776,0;7.5528,-4.9431,0;8.236,-4.7608,0;2.6219,3.7083,0;2.1221,4.5744,0;1.9389,3.8915,0;11.9416,2.9327,0;11.4401,2.0675,0;6.6872,-4.4422,0;7.1881,-3.5767,0;11.0765,3.4342,0;10.575,2.569,0;5.8217,-3.9413,0;6.3226,-3.0758,0;10.2113,3.9357,0;9.7098,3.0705,0;4.9562,-3.4404,0;5.4571,-2.5749,0;9.3462,4.4372,0;8.8447,3.572,0;2.1628,2.5055,0;7.366,5.5076,0;
Duplicates	CHEMBL110197
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110197.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110197.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110197.sdf