CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106374 (6708)

Formula C₂₃H₂₄N₄O₃S

MW 436.53

InChIKey ZXDDICZULNTFIM-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 6.3038

PSA 101.59

MR 125.77

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.09787

PM7_Total_Energy_ev -4954.46823

PM7_Electronic_Energy_ev -43074.73471

PM7_Dipole_Debye 2.39308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.299

PM7_LUMO_Energy_ev -1.903

PM7_COSMO_Area_square_ang 437.21

PM7_COSMO_Volue_cubic_ang 502.67

PM7_Electron_Affinity_ev 1.903

PM7_Ionization_Energy_ev 8.299

PM7_Energy_Gap_ev 6.396

PM7_Global_Hardness_ev 3.198

PM7_Global_Softness_ev 0.31269543464665417

PM7_Chemical_Potential_ev -5.101

PM7_Electronigativity_ev 5.101

PM7_Back_Donation_Energy_ev -0.7995

PM7_Electrophilicity_ev 4.068199030644153

OPENEYE_Name ~{N}-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxy-phenyl]butane-1-sulfonamide

SMILES c1ccc2c(c1)c(c3cccnc3n2)Nc4ccc(cc4OC)NS(=O)(=O)CCCC

Canonical_SMILES CCCCS(=O)(=O)Nc1ccc(c(c1)OC)Nc1c2ccccc2nc2c1cccn2

InChI 1/C23H24N4O3S/c1-3-4-14-31(28,29)27-16-11-12-20(21(15-16)30-2)25-22-17-8-5-6-10-19(17)26-23-18(22)9-7-13-24-23/h5-13,15,27H,3-4,14H2,1-2H3,(H,24,25,26)/f/h25H

InChI_3D 1S/C23H24N4O3S/c1-3-4-14-31(28,29)27-16-11-12-20(21(15-16)30-2)25-22-17-8-5-6-10-19(17)26-23-18(22)9-7-13-24-23/h5-13,15,27H,3-4,14H2,1-2H3,(H,24,25,26)

AuxInfo 1/1/N:19,20,21,22,1,2,3,4,5,6,7,8,10,23,9,14,11,12,13,15,17,16,18,24,26,25,27,28,29,30,31/E:(28,29)/F:m/E:m/CRV:31.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;;s3;d4;s5;d6s11;s7d9;s8;s11d12;s9d15;s12;;;s19;s21;s22;d10s18;s13d18;s15s16;s14;;;s17s20;s23s27d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;/rC:;.0004,-1.0081,0;-5.2154,-.0028,0;-.8739,.5065,0;-4.3475,.505,0;-.8732,-1.5097,0;-5.8719,3.115,0;-5.0044,2.6174,0;-5.0127,4.6225,0;-5.2154,-1.0084,0;-1.7419,-.0006,0;-3.4796,-.0028,0;-1.7416,-1.0087,0;-5.8804,4.115,0;-4.1368,3.1248,0;-2.6142,.5039,0;-4.1365,4.13,0;-3.4783,-1.0084,0;-7.4374,9.9791,0;-2.4044,4.1397,0;-7.4304,8.9792,0;-7.4233,7.9792,0;-7.4162,6.9792,0;-4.3475,-1.5062,0;-2.6116,-1.5073,0;-2.6189,2.2539,0;-7.4021,4.9793,0;-8.4091,5.9722,0;-6.4092,5.9863,0;-3.2733,4.6348,0;-7.4091,5.9792,0;.4332,.2497,0;.4332,-1.2585,0;-5.6491,.2459,0;-.8748,1.0065,0;-4.3475,1.005,0;-.8737,-2.0097,0;-6.3035,2.8626,0;-5.0024,2.1174,0;-5.017,5.1225,0;-5.6481,-1.259,0;-6.9374,9.9827,0;-7.9374,9.9756,0;-7.441,10.4791,0;-2.652,3.7053,0;-2.1569,4.5741,0;-1.97,3.8922,0;-7.9303,8.9756,0;-6.9304,8.9827,0;-7.9233,7.9757,0;-6.9233,7.9827,0;-7.9162,6.9757,0;-6.9162,6.9828,0;-2.1865,2.505,0;-7.8333,4.7262,0;

Duplicates CHEMBL106374;CHEMBL3251510_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106374.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106374.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106374.sdf

Formula	C₂₃H₂₄N₄O₃S
MW	436.53
InChIKey	ZXDDICZULNTFIM-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	6.3038
PSA	101.59
MR	125.77
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.09787
PM7_Total_Energy_ev	-4954.46823
PM7_Electronic_Energy_ev	-43074.73471
PM7_Dipole_Debye	2.39308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.299
PM7_LUMO_Energy_ev	-1.903
PM7_COSMO_Area_square_ang	437.21
PM7_COSMO_Volue_cubic_ang	502.67
PM7_Electron_Affinity_ev	1.903
PM7_Ionization_Energy_ev	8.299
PM7_Energy_Gap_ev	6.396
PM7_Global_Hardness_ev	3.198
PM7_Global_Softness_ev	0.31269543464665417
PM7_Chemical_Potential_ev	-5.101
PM7_Electronigativity_ev	5.101
PM7_Back_Donation_Energy_ev	-0.7995
PM7_Electrophilicity_ev	4.068199030644153
OPENEYE_Name	~{N}-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxy-phenyl]butane-1-sulfonamide
SMILES	c1ccc2c(c1)c(c3cccnc3n2)Nc4ccc(cc4OC)NS(=O)(=O)CCCC
Canonical_SMILES	CCCCS(=O)(=O)Nc1ccc(c(c1)OC)Nc1c2ccccc2nc2c1cccn2
InChI	1/C23H24N4O3S/c1-3-4-14-31(28,29)27-16-11-12-20(21(15-16)30-2)25-22-17-8-5-6-10-19(17)26-23-18(22)9-7-13-24-23/h5-13,15,27H,3-4,14H2,1-2H3,(H,24,25,26)/f/h25H
InChI_3D	1S/C23H24N4O3S/c1-3-4-14-31(28,29)27-16-11-12-20(21(15-16)30-2)25-22-17-8-5-6-10-19(17)26-23-18(22)9-7-13-24-23/h5-13,15,27H,3-4,14H2,1-2H3,(H,24,25,26)
AuxInfo	1/1/N:19,20,21,22,1,2,3,4,5,6,7,8,10,23,9,14,11,12,13,15,17,16,18,24,26,25,27,28,29,30,31/E:(28,29)/F:m/E:m/CRV:31.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;;s3;d4;s5;d6s11;s7d9;s8;s11d12;s9d15;s12;;;s19;s21;s22;d10s18;s13d18;s15s16;s14;;;s17s20;s23s27d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;/rC:;.0004,-1.0081,0;-5.2154,-.0028,0;-.8739,.5065,0;-4.3475,.505,0;-.8732,-1.5097,0;-5.8719,3.115,0;-5.0044,2.6174,0;-5.0127,4.6225,0;-5.2154,-1.0084,0;-1.7419,-.0006,0;-3.4796,-.0028,0;-1.7416,-1.0087,0;-5.8804,4.115,0;-4.1368,3.1248,0;-2.6142,.5039,0;-4.1365,4.13,0;-3.4783,-1.0084,0;-7.4374,9.9791,0;-2.4044,4.1397,0;-7.4304,8.9792,0;-7.4233,7.9792,0;-7.4162,6.9792,0;-4.3475,-1.5062,0;-2.6116,-1.5073,0;-2.6189,2.2539,0;-7.4021,4.9793,0;-8.4091,5.9722,0;-6.4092,5.9863,0;-3.2733,4.6348,0;-7.4091,5.9792,0;.4332,.2497,0;.4332,-1.2585,0;-5.6491,.2459,0;-.8748,1.0065,0;-4.3475,1.005,0;-.8737,-2.0097,0;-6.3035,2.8626,0;-5.0024,2.1174,0;-5.017,5.1225,0;-5.6481,-1.259,0;-6.9374,9.9827,0;-7.9374,9.9756,0;-7.441,10.4791,0;-2.652,3.7053,0;-2.1569,4.5741,0;-1.97,3.8922,0;-7.9303,8.9756,0;-6.9304,8.9827,0;-7.9233,7.9757,0;-6.9233,7.9827,0;-7.9162,6.9757,0;-6.9162,6.9828,0;-2.1865,2.505,0;-7.8333,4.7262,0;
Duplicates	CHEMBL106374;CHEMBL3251510_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106374.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106374.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106374.sdf