CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106485_p7_t0 (6841)

Formula C₂₃H₂₄N₃O₃S

MW 422.52

InChIKey YBXZEWKCWGELRR-GOAPXZDPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 6.0802

PSA 103.42

MR 122.808

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.1532

PM7_Total_Energy_ev -4763.58481

PM7_Electronic_Energy_ev -41827.59151

PM7_Dipole_Debye 10.77782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.624

PM7_LUMO_Energy_ev -4.732

PM7_COSMO_Area_square_ang 419.36

PM7_COSMO_Volue_cubic_ang 495.71

PM7_Electron_Affinity_ev 4.732

PM7_Ionization_Energy_ev 11.624

PM7_Energy_Gap_ev 6.892

PM7_Global_Hardness_ev 3.446

PM7_Global_Softness_ev 0.2901915264074289

PM7_Chemical_Potential_ev -8.178

PM7_Electronigativity_ev 8.178

PM7_Back_Donation_Energy_ev -0.8615

PM7_Electrophilicity_ev 9.70395879280325

OPENEYE_Name 10~{H}-acridin-9-ylidene-[2-isopropoxy-4-(methanesulfonamido)phenyl]ammonium

SMILES c1ccc2c(c1)c(=[NH+]c3ccc(cc3OC(C)C)NS(=O)(=O)C)c4ccccc4[nH]2

Canonical_SMILES CC(Oc1cc(ccc1[NH]=c1c2ccccc2[nH]c2c1cccc2)NS(=O)(=O)C)C

InChI 1/C23H23N3O3S/c1-15(2)29-22-14-16(26-30(3,27)28)12-13-21(22)25-23-17-8-4-6-10-19(17)24-20-11-7-5-9-18(20)23/h4-15,26H,1-3H3,(H,24,25)/p+1/fC23H24N3O3S/h24-25H/q+1

InChI_3D 1S/C23H24N3O3S/c1-15(2)29-22-14-16(26-30(3,27)28)12-13-21(22)25-23-17-8-4-6-10-19(17)24-20-11-7-5-9-18(20)23/h4-15,24-26H,1-3H3

AuxInfo 1/1/N:20,21,22,1,2,3,4,5,6,8,9,10,7,11,23,17,12,13,15,16,14,18,19,25,24,26,27,28,29,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)(17,18)(19,20)(27,28)/F:m/E:m/CRV:30.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;d7;;d5;d6;s7;d8s12;d9s13;s10d11;s11d14;s12s13;;;;s20s21;s14d19;s15s16;s17;;;s18s23;s22s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s25;s26;s24;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;4.3316,2.2562,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.1963,2.7585,0;4.3291,4.2613,0;1.7358,0,0;3.4735,.0022,0;3.4612,2.759,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.1995,3.7585,0;3.4556,3.7641,0;2.6012,.5067,0;2.5902,6.2644,0;1.59,5.2647,0;8.4469,3.6279,0;2.59,5.2644,0;2.5965,2.2567,0;2.6038,-1.5046,0;6.7166,4.6309,0;8.0832,4.9945,0;7.0802,3.2642,0;2.5897,4.2644,0;7.5817,4.1294,0;-.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;4.3322,1.7562,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6293,2.5083,0;4.3307,4.7613,0;2.0902,6.2645,0;3.0902,6.2642,0;2.5904,6.7644,0;1.5901,5.7647,0;1.5898,4.7647,0;1.09,5.2648,0;8.1961,3.1953,0;8.6976,4.0604,0;8.8795,3.3771,0;3.09,5.2642,0;2.6033,-2.0046,0;6.7174,5.1309,0;2.1628,2.5055,0;

Duplicates CHEMBL106485_p7_t0;CHEMBL1204318_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106485_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106485_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106485_p7_t0.sdf

Formula	C₂₃H₂₄N₃O₃S
MW	422.52
InChIKey	YBXZEWKCWGELRR-GOAPXZDPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	6.0802
PSA	103.42
MR	122.808
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.1532
PM7_Total_Energy_ev	-4763.58481
PM7_Electronic_Energy_ev	-41827.59151
PM7_Dipole_Debye	10.77782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.624
PM7_LUMO_Energy_ev	-4.732
PM7_COSMO_Area_square_ang	419.36
PM7_COSMO_Volue_cubic_ang	495.71
PM7_Electron_Affinity_ev	4.732
PM7_Ionization_Energy_ev	11.624
PM7_Energy_Gap_ev	6.892
PM7_Global_Hardness_ev	3.446
PM7_Global_Softness_ev	0.2901915264074289
PM7_Chemical_Potential_ev	-8.178
PM7_Electronigativity_ev	8.178
PM7_Back_Donation_Energy_ev	-0.8615
PM7_Electrophilicity_ev	9.70395879280325
OPENEYE_Name	10~{H}-acridin-9-ylidene-[2-isopropoxy-4-(methanesulfonamido)phenyl]ammonium
SMILES	c1ccc2c(c1)c(=[NH+]c3ccc(cc3OC(C)C)NS(=O)(=O)C)c4ccccc4[nH]2
Canonical_SMILES	CC(Oc1cc(ccc1[NH]=c1c2ccccc2[nH]c2c1cccc2)NS(=O)(=O)C)C
InChI	1/C23H23N3O3S/c1-15(2)29-22-14-16(26-30(3,27)28)12-13-21(22)25-23-17-8-4-6-10-19(17)24-20-11-7-5-9-18(20)23/h4-15,26H,1-3H3,(H,24,25)/p+1/fC23H24N3O3S/h24-25H/q+1
InChI_3D	1S/C23H24N3O3S/c1-15(2)29-22-14-16(26-30(3,27)28)12-13-21(22)25-23-17-8-4-6-10-19(17)24-20-11-7-5-9-18(20)23/h4-15,24-26H,1-3H3
AuxInfo	1/1/N:20,21,22,1,2,3,4,5,6,8,9,10,7,11,23,17,12,13,15,16,14,18,19,25,24,26,27,28,29,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)(17,18)(19,20)(27,28)/F:m/E:m/CRV:30.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;d7;;d5;d6;s7;d8s12;d9s13;s10d11;s11d14;s12s13;;;;s20s21;s14d19;s15s16;s17;;;s18s23;s22s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s25;s26;s24;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;4.3316,2.2562,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.1963,2.7585,0;4.3291,4.2613,0;1.7358,0,0;3.4735,.0022,0;3.4612,2.759,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.1995,3.7585,0;3.4556,3.7641,0;2.6012,.5067,0;2.5902,6.2644,0;1.59,5.2647,0;8.4469,3.6279,0;2.59,5.2644,0;2.5965,2.2567,0;2.6038,-1.5046,0;6.7166,4.6309,0;8.0832,4.9945,0;7.0802,3.2642,0;2.5897,4.2644,0;7.5817,4.1294,0;-.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;4.3322,1.7562,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6293,2.5083,0;4.3307,4.7613,0;2.0902,6.2645,0;3.0902,6.2642,0;2.5904,6.7644,0;1.5901,5.7647,0;1.5898,4.7647,0;1.09,5.2648,0;8.1961,3.1953,0;8.6976,4.0604,0;8.8795,3.3771,0;3.09,5.2642,0;2.6033,-2.0046,0;6.7174,5.1309,0;2.1628,2.5055,0;
Duplicates	CHEMBL106485_p7_t0;CHEMBL1204318_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106485_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106485_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106485_p7_t0.sdf