CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198737_s0 (2541662)

Formula C₂₅H₂₅BrN₂O₃S

MW 513.45

InChIKey MQKNHRPCKQEJJP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.25

logP 7.4029

PSA 75.81

MR 134.159

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.93065

PM7_Total_Energy_ev -5065.17306

PM7_Electronic_Energy_ev -47955.68787

PM7_Dipole_Debye 9.07675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.726

PM7_LUMO_Energy_ev -0.694

PM7_COSMO_Area_square_ang 419.17

PM7_COSMO_Volue_cubic_ang 556.92

PM7_Electron_Affinity_ev 0.694

PM7_Ionization_Energy_ev 8.726

PM7_Energy_Gap_ev 8.032

PM7_Global_Hardness_ev 4.016

PM7_Global_Softness_ev 0.24900398406374502

PM7_Chemical_Potential_ev -4.71

PM7_Electronigativity_ev 4.71

PM7_Back_Donation_Energy_ev -1.004

PM7_Electrophilicity_ev 2.761964641434263

OPENEYE_Name (3~{a}~{S},4~{S},9~{b}~{R})-4-(4-bromophenyl)-~{N}-(3,4-dimethylphenyl)-2,3,3~{a},4,5,9~{b}-hexahydrofuro[3,2-c]quinoline-8-sulfonamide

SMILES c1cc(ccc1C2C3CCOC3c4cc(ccc4N2)S(=O)(=O)Nc5ccc(c(c5)C)C)Br

Canonical_SMILES Brc1ccc(cc1)[C@H]1Nc2ccc(cc2[C@H]2[C@H]1CCO2)S(=O)(=O)Nc1ccc(c(c1)C)C

InChI 1/C25H25BrN2O3S/c1-15-3-8-19(13-16(15)2)28-32(29,30)20-9-10-23-22(14-20)25-21(11-12-31-25)24(27-23)17-4-6-18(26)7-5-17/h3-10,13-14,21,24-25,27-28H,11-12H2,1-2H3

InChI_3D 1S/C25H25BrN2O3S/c1-15-3-8-19(13-16(15)2)28-32(29,30)20-9-10-23-22(14-20)25-21(11-12-31-25)24(27-23)17-4-6-18(26)7-5-17/h3-10,13-14,21,24-25,27-28H,11-12H2,1-2H3/t21-,24+,25+/m0/s1

AuxInfo 1/0/N:24,25,3,1,2,7,8,5,6,4,19,20,10,9,13,14,11,18,16,17,23,12,15,21,22,32,26,27,28,29,30,31/E:(4,5)(6,7)(29,30)/CRV:32.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;d1;s2;;;s1d2;s9;s3;s10d13;s4d12;s5d10;s6d9;s7d8;;s19;s11;s12;s19s21s22;s13;s14;s15s21;s16;;;s20s22;s17s27d28d29;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s27;/rC:5.0582,-1.8135,0;3.4276,-2.4064,0;-.8769,5.266,0;.8679,-.4978,0;-.874,4.2608,0;;5.4017,-2.7582,0;3.7711,-3.3511,0;.8679,1.5134,0;-2.609,4.2558,0;4.0729,-1.6424,0;1.7358,1.0056,0;-1.7458,5.761,0;-2.6119,5.261,0;1.7371,0,0;-1.74,3.7506,0;0,1.0056,0;4.7599,-3.5318,0;4.224,1.6775,0;3.817,2.5999,0;3.4748,.0022,0;2.6012,1.5124,0;3.4726,1.0054,0;-1.7487,6.761,0;-3.4786,5.7597,0;2.6038,-.4989,0;-1.7349,2.0006,0;-1.365,.6356,0;-.37,2.3706,0;2.814,2.4976,0;-.8675,1.5031,0;5.1017,-4.4716,0;5.3791,-1.4301,0;2.9354,-2.3188,0;-.445,5.5179,0;.8677,-.9978,0;-.4395,4.0133,0;-.4327,-.2506,0;5.8943,-2.8437,0;3.4485,-3.7331,0;.8679,2.0134,0;-3.042,4.0058,0;4.6578,1.9261,0;4.5166,1.272,0;3.7146,3.0893,0;4.293,2.7529,0;3.9671,.0895,0;2.1963,1.8057,0;3.0394,.7556,0;-2.2487,6.7595,0;-1.2487,6.7624,0;-1.7502,7.261,0;-3.728,5.3263,0;-3.2292,6.1931,0;-3.912,6.0091,0;2.6037,-.9989,0;-2.1672,1.7493,0;

Duplicates CHEMBL5198737_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198737_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198737_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198737_s0.sdf

Formula	C₂₅H₂₅BrN₂O₃S
MW	513.45
InChIKey	MQKNHRPCKQEJJP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.25
logP	7.4029
PSA	75.81
MR	134.159
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.93065
PM7_Total_Energy_ev	-5065.17306
PM7_Electronic_Energy_ev	-47955.68787
PM7_Dipole_Debye	9.07675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.726
PM7_LUMO_Energy_ev	-0.694
PM7_COSMO_Area_square_ang	419.17
PM7_COSMO_Volue_cubic_ang	556.92
PM7_Electron_Affinity_ev	0.694
PM7_Ionization_Energy_ev	8.726
PM7_Energy_Gap_ev	8.032
PM7_Global_Hardness_ev	4.016
PM7_Global_Softness_ev	0.24900398406374502
PM7_Chemical_Potential_ev	-4.71
PM7_Electronigativity_ev	4.71
PM7_Back_Donation_Energy_ev	-1.004
PM7_Electrophilicity_ev	2.761964641434263
OPENEYE_Name	(3~{a}~{S},4~{S},9~{b}~{R})-4-(4-bromophenyl)-~{N}-(3,4-dimethylphenyl)-2,3,3~{a},4,5,9~{b}-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
SMILES	c1cc(ccc1C2C3CCOC3c4cc(ccc4N2)S(=O)(=O)Nc5ccc(c(c5)C)C)Br
Canonical_SMILES	Brc1ccc(cc1)[C@H]1Nc2ccc(cc2[C@H]2[C@H]1CCO2)S(=O)(=O)Nc1ccc(c(c1)C)C
InChI	1/C25H25BrN2O3S/c1-15-3-8-19(13-16(15)2)28-32(29,30)20-9-10-23-22(14-20)25-21(11-12-31-25)24(27-23)17-4-6-18(26)7-5-17/h3-10,13-14,21,24-25,27-28H,11-12H2,1-2H3
InChI_3D	1S/C25H25BrN2O3S/c1-15-3-8-19(13-16(15)2)28-32(29,30)20-9-10-23-22(14-20)25-21(11-12-31-25)24(27-23)17-4-6-18(26)7-5-17/h3-10,13-14,21,24-25,27-28H,11-12H2,1-2H3/t21-,24+,25+/m0/s1
AuxInfo	1/0/N:24,25,3,1,2,7,8,5,6,4,19,20,10,9,13,14,11,18,16,17,23,12,15,21,22,32,26,27,28,29,30,31/E:(4,5)(6,7)(29,30)/CRV:32.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;d1;s2;;;s1d2;s9;s3;s10d13;s4d12;s5d10;s6d9;s7d8;;s19;s11;s12;s19s21s22;s13;s14;s15s21;s16;;;s20s22;s17s27d28d29;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s27;/rC:5.0582,-1.8135,0;3.4276,-2.4064,0;-.8769,5.266,0;.8679,-.4978,0;-.874,4.2608,0;;5.4017,-2.7582,0;3.7711,-3.3511,0;.8679,1.5134,0;-2.609,4.2558,0;4.0729,-1.6424,0;1.7358,1.0056,0;-1.7458,5.761,0;-2.6119,5.261,0;1.7371,0,0;-1.74,3.7506,0;0,1.0056,0;4.7599,-3.5318,0;4.224,1.6775,0;3.817,2.5999,0;3.4748,.0022,0;2.6012,1.5124,0;3.4726,1.0054,0;-1.7487,6.761,0;-3.4786,5.7597,0;2.6038,-.4989,0;-1.7349,2.0006,0;-1.365,.6356,0;-.37,2.3706,0;2.814,2.4976,0;-.8675,1.5031,0;5.1017,-4.4716,0;5.3791,-1.4301,0;2.9354,-2.3188,0;-.445,5.5179,0;.8677,-.9978,0;-.4395,4.0133,0;-.4327,-.2506,0;5.8943,-2.8437,0;3.4485,-3.7331,0;.8679,2.0134,0;-3.042,4.0058,0;4.6578,1.9261,0;4.5166,1.272,0;3.7146,3.0893,0;4.293,2.7529,0;3.9671,.0895,0;2.1963,1.8057,0;3.0394,.7556,0;-2.2487,6.7595,0;-1.2487,6.7624,0;-1.7502,7.261,0;-3.728,5.3263,0;-3.2292,6.1931,0;-3.912,6.0091,0;2.6037,-.9989,0;-2.1672,1.7493,0;
Duplicates	CHEMBL5198737_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198737_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198737_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198737_s0.sdf