CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101834 (1970)

Formula C₂₃H₂₄ClN₅O₃S

MW 485.99

InChIKey ZCJQLKFFVWRZLP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 4.8292

PSA 107.26

MR 132.979

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.2975

PM7_Total_Energy_ev -5408.90513

PM7_Electronic_Energy_ev -50532.37549

PM7_Dipole_Debye 3.75445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.818

PM7_LUMO_Energy_ev -1.155

PM7_COSMO_Area_square_ang 426.01

PM7_COSMO_Volue_cubic_ang 558.94

PM7_Electron_Affinity_ev 1.155

PM7_Ionization_Energy_ev 8.818

PM7_Energy_Gap_ev 7.663

PM7_Global_Hardness_ev 3.8315

PM7_Global_Softness_ev 0.26099438862064467

PM7_Chemical_Potential_ev -4.9865

PM7_Electronigativity_ev 4.9865

PM7_Back_Donation_Energy_ev -0.957875

PM7_Electrophilicity_ev 3.244836519639828

OPENEYE_Name ~{N}-[4-[2-(5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl)ethyl]phenyl]methanesulfonamide

SMILES c1cc(ccc1CCc2cc3c(nc2)N(c4c(ccc(n4)Cl)N(C3=O)C)CC)NS(=O)(=O)C

Canonical_SMILES CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)CCc1ccc(cc1)NS(=O)(=O)C

InChI 1/C23H24ClN5O3S/c1-4-29-21-18(23(30)28(2)19-11-12-20(24)26-22(19)29)13-16(14-25-21)6-5-15-7-9-17(10-8-15)27-33(3,31)32/h7-14,27H,4-6H2,1-3H3

InChI_3D 1S/C23H24ClN5O3S/c1-4-29-21-18(23(30)28(2)19-11-12-20(24)26-22(19)29)13-16(14-25-21)6-5-15-7-9-17(10-8-15)27-33(3,31)32/h7-14,27H,4-6H2,1-3H3

AuxInfo 1/0/N:18,19,20,23,21,22,1,2,4,5,3,6,7,8,10,11,13,9,12,16,14,15,17,33,24,25,28,26,27,29,30,31,32/E:(7,8)(9,10)(31,32)/CRV:33.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;s1d2;s7d8;s3;s4d5;s9;d12;s6;s9;;;;s10;s11s21;s18;s8d14;s15d16;s12s17s19;s14s15s23;s13;d17;;;s20s28d30d31;s16;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s28;/rC:9.2562,.2906,0;8.7237,1.9418,0;.7377,.6898,0;10.2128,.599,0;9.6804,2.2503,0;;4.9146,.7195,0;5.451,-.9405,0;3.962,.4062,0;8.5164,.9635,0;5.6612,.0428,0;1.6999,.3997,0;10.4298,1.5805,0;3.7517,-.5772,0;1.9312,-.584,0;.2313,-.9837,0;3.3333,1.1944,0;2.8534,-3.0154,0;1.8935,2.0931,0;13.5787,.776,0;7.5647,.6566,0;6.6129,.3497,0;2.849,-2.0154,0;4.4941,-1.2472,0;1.2003,-1.2778,0;2.3292,1.193,0;2.8446,-1.0154,0;12.0954,2.1176,0;3.7665,2.0957,0;13.5078,2.1884,0;12.1662,.7051,0;12.837,1.4468,0;-.498,-1.6679,0;9.1504,-.1981,0;8.3524,2.2767,0;.6239,1.1767,0;10.5827,.2626,0;9.784,2.7395,0;-.4785,.1449,0;5.0185,1.2086,0;5.8217,-1.276,0;3.3534,-3.0132,0;2.3534,-3.0176,0;2.8556,-3.5154,0;1.4435,1.8753,0;2.3436,2.3109,0;1.6757,2.5432,0;13.2433,.4052,0;13.9141,1.1468,0;13.9495,.4406,0;7.7181,.1807,0;7.4112,1.1325,0;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;12.2004,2.6064,0;

Duplicates CHEMBL101834

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101834.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101834.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101834.sdf

Formula	C₂₃H₂₄ClN₅O₃S
MW	485.99
InChIKey	ZCJQLKFFVWRZLP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	4.8292
PSA	107.26
MR	132.979
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.2975
PM7_Total_Energy_ev	-5408.90513
PM7_Electronic_Energy_ev	-50532.37549
PM7_Dipole_Debye	3.75445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.818
PM7_LUMO_Energy_ev	-1.155
PM7_COSMO_Area_square_ang	426.01
PM7_COSMO_Volue_cubic_ang	558.94
PM7_Electron_Affinity_ev	1.155
PM7_Ionization_Energy_ev	8.818
PM7_Energy_Gap_ev	7.663
PM7_Global_Hardness_ev	3.8315
PM7_Global_Softness_ev	0.26099438862064467
PM7_Chemical_Potential_ev	-4.9865
PM7_Electronigativity_ev	4.9865
PM7_Back_Donation_Energy_ev	-0.957875
PM7_Electrophilicity_ev	3.244836519639828
OPENEYE_Name	~{N}-[4-[2-(5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl)ethyl]phenyl]methanesulfonamide
SMILES	c1cc(ccc1CCc2cc3c(nc2)N(c4c(ccc(n4)Cl)N(C3=O)C)CC)NS(=O)(=O)C
Canonical_SMILES	CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)CCc1ccc(cc1)NS(=O)(=O)C
InChI	1/C23H24ClN5O3S/c1-4-29-21-18(23(30)28(2)19-11-12-20(24)26-22(19)29)13-16(14-25-21)6-5-15-7-9-17(10-8-15)27-33(3,31)32/h7-14,27H,4-6H2,1-3H3
InChI_3D	1S/C23H24ClN5O3S/c1-4-29-21-18(23(30)28(2)19-11-12-20(24)26-22(19)29)13-16(14-25-21)6-5-15-7-9-17(10-8-15)27-33(3,31)32/h7-14,27H,4-6H2,1-3H3
AuxInfo	1/0/N:18,19,20,23,21,22,1,2,4,5,3,6,7,8,10,11,13,9,12,16,14,15,17,33,24,25,28,26,27,29,30,31,32/E:(7,8)(9,10)(31,32)/CRV:33.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;s1d2;s7d8;s3;s4d5;s9;d12;s6;s9;;;;s10;s11s21;s18;s8d14;s15d16;s12s17s19;s14s15s23;s13;d17;;;s20s28d30d31;s16;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s28;/rC:9.2562,.2906,0;8.7237,1.9418,0;.7377,.6898,0;10.2128,.599,0;9.6804,2.2503,0;;4.9146,.7195,0;5.451,-.9405,0;3.962,.4062,0;8.5164,.9635,0;5.6612,.0428,0;1.6999,.3997,0;10.4298,1.5805,0;3.7517,-.5772,0;1.9312,-.584,0;.2313,-.9837,0;3.3333,1.1944,0;2.8534,-3.0154,0;1.8935,2.0931,0;13.5787,.776,0;7.5647,.6566,0;6.6129,.3497,0;2.849,-2.0154,0;4.4941,-1.2472,0;1.2003,-1.2778,0;2.3292,1.193,0;2.8446,-1.0154,0;12.0954,2.1176,0;3.7665,2.0957,0;13.5078,2.1884,0;12.1662,.7051,0;12.837,1.4468,0;-.498,-1.6679,0;9.1504,-.1981,0;8.3524,2.2767,0;.6239,1.1767,0;10.5827,.2626,0;9.784,2.7395,0;-.4785,.1449,0;5.0185,1.2086,0;5.8217,-1.276,0;3.3534,-3.0132,0;2.3534,-3.0176,0;2.8556,-3.5154,0;1.4435,1.8753,0;2.3436,2.3109,0;1.6757,2.5432,0;13.2433,.4052,0;13.9141,1.1468,0;13.9495,.4406,0;7.7181,.1807,0;7.4112,1.1325,0;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;12.2004,2.6064,0;
Duplicates	CHEMBL101834
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101834.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101834.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101834.sdf