CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105988 (6267)

Formula C₂₂H₂₀N₄O₃S

MW 420.49

InChIKey MGVVVPSJTKLCAG-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 6.3155

PSA 108.57

MR 121.923

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.80069

PM7_Total_Energy_ev -4778.47822

PM7_Electronic_Energy_ev -39504.99792

PM7_Dipole_Debye 6.4372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.376

PM7_LUMO_Energy_ev -1.809

PM7_COSMO_Area_square_ang 411.44

PM7_COSMO_Volue_cubic_ang 476.82

PM7_Electron_Affinity_ev 1.809

PM7_Ionization_Energy_ev 8.376

PM7_Energy_Gap_ev 6.567

PM7_Global_Hardness_ev 3.2835

PM7_Global_Softness_ev 0.30455306837216384

PM7_Chemical_Potential_ev -5.0925

PM7_Electronigativity_ev 5.0925

PM7_Back_Donation_Energy_ev -0.820875

PM7_Electrophilicity_ev 3.9490720648698034

OPENEYE_Name ~{N}-[9-[4-(methanesulfonamido)anilino]-4-methyl-acridin-3-yl]formamide

SMILES c1ccc2c(c1)c(c3ccc(c(c3n2)C)NC=O)Nc4ccc(cc4)NS(=O)(=O)C

Canonical_SMILES O=CNc1ccc2c(c1C)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1

InChI 1/C22H20N4O3S/c1-14-19(23-13-27)12-11-18-21(14)25-20-6-4-3-5-17(20)22(18)24-15-7-9-16(10-8-15)26-30(2,28)29/h3-13,26H,1-2H3,(H,23,27)(H,24,25)/f/h23-24H

InChI_3D 1S/C22H20N4O3S/c1-14-19(23-13-27)12-11-18-21(14)25-20-6-4-3-5-17(20)22(18)24-15-7-9-16(10-8-15)26-30(2,28)29/h3-13,26H,1-2H3,(H,23,27)(H,24,25)

AuxInfo 1/1/N:21,22,1,2,3,5,7,8,9,10,4,6,20,13,16,17,11,12,18,14,15,19,25,24,23,26,27,28,29,30/E:(7,8)(9,10)(28,29)/F:m/E:m/CRV:30.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;d3;s4;;d5s11;s12s13;s7d8;s9d10;s6d13;s11d12;;s13;;s14d15;s16s19;s18s20;s17;d20;;;s22s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s21;s21;s22;s22;s22;s24;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;5.2158,-1.0053,0;2.6012,.5067,0;6.9478,-1.0071,0;4.3412,-2.5068,0;-3.9103,3.2445,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.0813,-1.5062,0;-2.181,4.2491,0;6.9489,-.0071,0;-3.548,4.6115,0;-2.5433,2.8821,0;-3.0456,3.7468,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;7.3806,-1.2575,0;3.8412,-2.5063,0;4.8412,-2.5073,0;4.3407,-3.0068,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;3.0309,1.7579,0;6.0808,-2.0062,0;-2.1823,4.7491,0;

Duplicates CHEMBL105988

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105988.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105988.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105988.sdf

Formula	C₂₂H₂₀N₄O₃S
MW	420.49
InChIKey	MGVVVPSJTKLCAG-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	6.3155
PSA	108.57
MR	121.923
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.80069
PM7_Total_Energy_ev	-4778.47822
PM7_Electronic_Energy_ev	-39504.99792
PM7_Dipole_Debye	6.4372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.376
PM7_LUMO_Energy_ev	-1.809
PM7_COSMO_Area_square_ang	411.44
PM7_COSMO_Volue_cubic_ang	476.82
PM7_Electron_Affinity_ev	1.809
PM7_Ionization_Energy_ev	8.376
PM7_Energy_Gap_ev	6.567
PM7_Global_Hardness_ev	3.2835
PM7_Global_Softness_ev	0.30455306837216384
PM7_Chemical_Potential_ev	-5.0925
PM7_Electronigativity_ev	5.0925
PM7_Back_Donation_Energy_ev	-0.820875
PM7_Electrophilicity_ev	3.9490720648698034
OPENEYE_Name	~{N}-[9-[4-(methanesulfonamido)anilino]-4-methyl-acridin-3-yl]formamide
SMILES	c1ccc2c(c1)c(c3ccc(c(c3n2)C)NC=O)Nc4ccc(cc4)NS(=O)(=O)C
Canonical_SMILES	O=CNc1ccc2c(c1C)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1
InChI	1/C22H20N4O3S/c1-14-19(23-13-27)12-11-18-21(14)25-20-6-4-3-5-17(20)22(18)24-15-7-9-16(10-8-15)26-30(2,28)29/h3-13,26H,1-2H3,(H,23,27)(H,24,25)/f/h23-24H
InChI_3D	1S/C22H20N4O3S/c1-14-19(23-13-27)12-11-18-21(14)25-20-6-4-3-5-17(20)22(18)24-15-7-9-16(10-8-15)26-30(2,28)29/h3-13,26H,1-2H3,(H,23,27)(H,24,25)
AuxInfo	1/1/N:21,22,1,2,3,5,7,8,9,10,4,6,20,13,16,17,11,12,18,14,15,19,25,24,23,26,27,28,29,30/E:(7,8)(9,10)(28,29)/F:m/E:m/CRV:30.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;d3;s4;;d5s11;s12s13;s7d8;s9d10;s6d13;s11d12;;s13;;s14d15;s16s19;s18s20;s17;d20;;;s22s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s21;s21;s22;s22;s22;s24;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;5.2158,-1.0053,0;2.6012,.5067,0;6.9478,-1.0071,0;4.3412,-2.5068,0;-3.9103,3.2445,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.0813,-1.5062,0;-2.181,4.2491,0;6.9489,-.0071,0;-3.548,4.6115,0;-2.5433,2.8821,0;-3.0456,3.7468,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;7.3806,-1.2575,0;3.8412,-2.5063,0;4.8412,-2.5073,0;4.3407,-3.0068,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;3.0309,1.7579,0;6.0808,-2.0062,0;-2.1823,4.7491,0;
Duplicates	CHEMBL105988
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105988.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105988.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105988.sdf