CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106802 (7212)

Formula C₃₄H₄₂N₄O₄S

MW 602.79

InChIKey PDIXZPYIIMSPOI-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 17

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.19

logP 9.5303

PSA 116.85

MR 179.353

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.09268

PM7_Total_Energy_ev -6846.68639

PM7_Electronic_Energy_ev -76526.04628

PM7_Dipole_Debye 7.31003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.412

PM7_LUMO_Energy_ev -1.811

PM7_COSMO_Area_square_ang 569.03

PM7_COSMO_Volue_cubic_ang 753.7

PM7_Electron_Affinity_ev 1.811

PM7_Ionization_Energy_ev 8.412

PM7_Energy_Gap_ev 6.601

PM7_Global_Hardness_ev 3.3005

PM7_Global_Softness_ev 0.30298439630359036

PM7_Chemical_Potential_ev -5.1115

PM7_Electronigativity_ev 5.1115

PM7_Back_Donation_Energy_ev -0.825125

PM7_Electrophilicity_ev 3.958102143614604

OPENEYE_Name ~{N}-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]-~{N}-methylsulfonyl-dodecanamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)NC(=O)C)Nc4ccc(cc4)N(C(=O)CCCCCCCCCCC)S(=O)(=O)C

Canonical_SMILES CCCCCCCCCCCC(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)NC(=O)C

InChI 1/C34H42N4O4S/c1-4-5-6-7-8-9-10-11-12-17-33(40)38(43(3,41)42)28-21-18-26(19-22-28)36-34-29-15-13-14-16-31(29)37-32-24-27(35-25(2)39)20-23-30(32)34/h13-16,18-24H,4-12,17H2,1-3H3,(H,35,39)(H,36,37)/f/h35-36H

InChI_3D 1S/C34H42N4O4S/c1-4-5-6-7-8-9-10-11-12-17-33(40)38(43(3,41)42)28-21-18-26(19-22-28)36-34-29-15-13-14-16-31(29)37-32-24-27(35-25(2)39)20-23-30(32)34/h13-16,18-24H,4-12,17H2,1-3H3,(H,35,39)(H,36,37)

AuxInfo 1/1/N:23,22,24,26,28,30,32,34,33,31,29,27,1,2,3,5,25,7,8,6,9,10,4,11,20,16,18,17,12,13,14,15,21,19,37,36,35,38,39,40,41,42,43/E:(18,19)(21,22)(41,42)/F:m/E:m/CRV:43.6/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;s20;;;s21;s23;s25;s26;s27;s28;s29;s30;s31;s32s33;s14d15;s16s19;s18s20;s17s21;d20;d21;;;s24s38d41d42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s36;s37;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;.8659,2.2495,0;1.7294,3.7544,0;-.006,2.7498,0;.8575,4.2547,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.7292,2.7544,0;-.0146,3.7549,0;5.2158,-1.0053,0;2.6012,.5067,0;6.9478,-1.0071,0;-.8846,5.2526,0;7.8134,-1.508,0;8.6269,10.778,0;-2.6113,3.248,0;-.0199,5.7549,0;7.7623,10.2757,0;.8448,6.2572,0;6.8976,9.7734,0;1.7095,6.7595,0;6.0329,9.2711,0;2.5741,7.2619,0;5.1682,8.7688,0;3.4388,7.7642,0;4.3035,8.2665,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;-.8819,4.2526,0;6.9489,-.0071,0;-1.752,5.7503,0;-2.2489,4.615,0;-1.2443,2.8856,0;-1.7466,3.7503,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;.868,1.7495,0;2.1621,4.0049,0;-.4376,2.4974,0;.8577,4.7547,0;4.3417,-2.0068,0;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;8.3758,11.2104,0;8.8781,10.3457,0;9.0593,11.0292,0;-2.3601,2.8156,0;-2.8625,3.6803,0;-3.0436,2.9968,0;-.2711,6.1873,0;.2312,5.3226,0;8.0134,9.8434,0;7.5111,10.7081,0;.5936,6.6896,0;1.0959,5.8249,0;7.1487,9.3411,0;6.6464,10.2058,0;1.4583,7.1919,0;1.9606,6.3272,0;6.284,8.8388,0;5.7817,9.7034,0;2.323,7.6942,0;2.8253,6.8295,0;5.4194,8.3364,0;4.917,9.2011,0;3.1877,8.1965,0;3.69,7.3318,0;4.5547,7.8341,0;4.0524,8.6988,0;3.0289,2.5078,0;6.0808,-2.0062,0;

Duplicates CHEMBL106802;CHEMBL3252082_m1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106802.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106802.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106802.sdf

Formula	C₃₄H₄₂N₄O₄S
MW	602.79
InChIKey	PDIXZPYIIMSPOI-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	17
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.19
logP	9.5303
PSA	116.85
MR	179.353
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.09268
PM7_Total_Energy_ev	-6846.68639
PM7_Electronic_Energy_ev	-76526.04628
PM7_Dipole_Debye	7.31003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.412
PM7_LUMO_Energy_ev	-1.811
PM7_COSMO_Area_square_ang	569.03
PM7_COSMO_Volue_cubic_ang	753.7
PM7_Electron_Affinity_ev	1.811
PM7_Ionization_Energy_ev	8.412
PM7_Energy_Gap_ev	6.601
PM7_Global_Hardness_ev	3.3005
PM7_Global_Softness_ev	0.30298439630359036
PM7_Chemical_Potential_ev	-5.1115
PM7_Electronigativity_ev	5.1115
PM7_Back_Donation_Energy_ev	-0.825125
PM7_Electrophilicity_ev	3.958102143614604
OPENEYE_Name	~{N}-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]-~{N}-methylsulfonyl-dodecanamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)NC(=O)C)Nc4ccc(cc4)N(C(=O)CCCCCCCCCCC)S(=O)(=O)C
Canonical_SMILES	CCCCCCCCCCCC(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)NC(=O)C
InChI	1/C34H42N4O4S/c1-4-5-6-7-8-9-10-11-12-17-33(40)38(43(3,41)42)28-21-18-26(19-22-28)36-34-29-15-13-14-16-31(29)37-32-24-27(35-25(2)39)20-23-30(32)34/h13-16,18-24H,4-12,17H2,1-3H3,(H,35,39)(H,36,37)/f/h35-36H
InChI_3D	1S/C34H42N4O4S/c1-4-5-6-7-8-9-10-11-12-17-33(40)38(43(3,41)42)28-21-18-26(19-22-28)36-34-29-15-13-14-16-31(29)37-32-24-27(35-25(2)39)20-23-30(32)34/h13-16,18-24H,4-12,17H2,1-3H3,(H,35,39)(H,36,37)
AuxInfo	1/1/N:23,22,24,26,28,30,32,34,33,31,29,27,1,2,3,5,25,7,8,6,9,10,4,11,20,16,18,17,12,13,14,15,21,19,37,36,35,38,39,40,41,42,43/E:(18,19)(21,22)(41,42)/F:m/E:m/CRV:43.6/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;s20;;;s21;s23;s25;s26;s27;s28;s29;s30;s31;s32s33;s14d15;s16s19;s18s20;s17s21;d20;d21;;;s24s38d41d42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s36;s37;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;.8659,2.2495,0;1.7294,3.7544,0;-.006,2.7498,0;.8575,4.2547,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.7292,2.7544,0;-.0146,3.7549,0;5.2158,-1.0053,0;2.6012,.5067,0;6.9478,-1.0071,0;-.8846,5.2526,0;7.8134,-1.508,0;8.6269,10.778,0;-2.6113,3.248,0;-.0199,5.7549,0;7.7623,10.2757,0;.8448,6.2572,0;6.8976,9.7734,0;1.7095,6.7595,0;6.0329,9.2711,0;2.5741,7.2619,0;5.1682,8.7688,0;3.4388,7.7642,0;4.3035,8.2665,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;-.8819,4.2526,0;6.9489,-.0071,0;-1.752,5.7503,0;-2.2489,4.615,0;-1.2443,2.8856,0;-1.7466,3.7503,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;.868,1.7495,0;2.1621,4.0049,0;-.4376,2.4974,0;.8577,4.7547,0;4.3417,-2.0068,0;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;8.3758,11.2104,0;8.8781,10.3457,0;9.0593,11.0292,0;-2.3601,2.8156,0;-2.8625,3.6803,0;-3.0436,2.9968,0;-.2711,6.1873,0;.2312,5.3226,0;8.0134,9.8434,0;7.5111,10.7081,0;.5936,6.6896,0;1.0959,5.8249,0;7.1487,9.3411,0;6.6464,10.2058,0;1.4583,7.1919,0;1.9606,6.3272,0;6.284,8.8388,0;5.7817,9.7034,0;2.323,7.6942,0;2.8253,6.8295,0;5.4194,8.3364,0;4.917,9.2011,0;3.1877,8.1965,0;3.69,7.3318,0;4.5547,7.8341,0;4.0524,8.6988,0;3.0289,2.5078,0;6.0808,-2.0062,0;
Duplicates	CHEMBL106802;CHEMBL3252082_m1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106802.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106802.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106802.sdf