CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188362_s0_p7 (2530341)

Formula C₂₆H₂₇N₃O₄S

MW 477.58

InChIKey VICBHDGZFDSBIZ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 6.4546

PSA 120.49

MR 140.013

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.02183

PM7_Total_Energy_ev -5472.15157

PM7_Electronic_Energy_ev -51606.60975

PM7_Dipole_Debye 31.11958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.267

PM7_LUMO_Energy_ev -1.941

PM7_COSMO_Area_square_ang 432.79

PM7_COSMO_Volue_cubic_ang 564.38

PM7_Electron_Affinity_ev 1.941

PM7_Ionization_Energy_ev 7.267

PM7_Energy_Gap_ev 5.326

PM7_Global_Hardness_ev 2.663

PM7_Global_Softness_ev 0.3755163349605708

PM7_Chemical_Potential_ev -4.604

PM7_Electronigativity_ev 4.604

PM7_Back_Donation_Energy_ev -0.66575

PM7_Electrophilicity_ev 3.979875328576793

OPENEYE_Name 4-[(3~{a}~{R},4~{S},9~{b}~{R})-8-[(3,4-dimethylphenyl)sulfamoyl]-2,3,3~{a},4,5,9~{b}-hexahydro-1~{H}-pyrrolo[3,2-c]quinolin-1-ium-4-yl]benzoate

SMILES c1cc(ccc1C(=O)[O-])C2C3CC[NH2+]C3c4cc(ccc4N2)S(=O)(=O)Nc5ccc(c(c5)C)C

Canonical_SMILES OC(=O)c1ccc(cc1)[C@H]1Nc2ccc(cc2[C@H]2[C@@H]1CC[NH2+]2)S(=O)(=O)Nc1ccc(c(c1)C)C

InChI 1/C26H27N3O4S/c1-15-3-8-19(13-16(15)2)29-34(32,33)20-9-10-23-22(14-20)25-21(11-12-27-25)24(28-23)17-4-6-18(7-5-17)26(30)31/h3-10,13-14,21,24-25,27-29H,11-12H2,1-2H3,(H,30,31)/f/h27H

InChI_3D 1S/C26H27N3O4S/c1-15-3-8-19(13-16(15)2)29-34(32,33)20-9-10-23-22(14-20)25-21(11-12-27-25)24(28-23)17-4-6-18(7-5-17)26(30)31/h3-10,13-14,21,24-25,27-29H,11-12H2,1-2H3,(H,30,31)/p+1/t21-,24-,25-/m1/s1

AuxInfo 1/1/N:25,26,5,3,4,1,2,7,8,6,20,21,10,9,14,15,12,11,17,18,24,13,16,22,23,19,28,27,29,30,33,31,32,34/E:(4,5)(6,7)(30,31)(32,33)/F:m/E:m/CRV:34.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;;;s1d2;s3d4;s9;s5;s10d14;s6d13;s7d10;s8d9;s11;;s20;s12;s13;s20s22s23;s14;s15;s16s22;s21s23;s17;d19;;;s19;s18s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;s29;s28;/rC:3.7746,-3.3607,0;5.4052,-2.7678,0;3.4311,-2.416,0;5.0616,-1.8231,0;-.8769,5.266,0;.8679,-.4978,0;-.874,4.2608,0;;.8679,1.5134,0;-2.609,4.2558,0;4.7599,-3.5318,0;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;5.1017,-4.4716,0;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;2.814,2.4976,0;-1.7349,2.0006,0;4.4587,-5.2374,0;-1.365,.6356,0;-.37,2.3706,0;6.0864,-4.6455,0;-.8675,1.5031,0;3.4537,-3.7441,0;5.8974,-2.8555,0;2.9385,-2.3305,0;5.3843,-1.4411,0;-.445,5.5179,0;.8677,-.9978,0;-.4395,4.0133,0;-.4327,-.2506,0;.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;2.6019,1.0124,0;3.422,1.5028,0;-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;2.3169,2.5515,0;-2.1672,1.7493,0;2.8156,2.9976,0;

Duplicates CHEMBL5188362_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188362_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188362_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188362_s0_p7.sdf

Formula	C₂₆H₂₇N₃O₄S
MW	477.58
InChIKey	VICBHDGZFDSBIZ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	6.4546
PSA	120.49
MR	140.013
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.02183
PM7_Total_Energy_ev	-5472.15157
PM7_Electronic_Energy_ev	-51606.60975
PM7_Dipole_Debye	31.11958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.267
PM7_LUMO_Energy_ev	-1.941
PM7_COSMO_Area_square_ang	432.79
PM7_COSMO_Volue_cubic_ang	564.38
PM7_Electron_Affinity_ev	1.941
PM7_Ionization_Energy_ev	7.267
PM7_Energy_Gap_ev	5.326
PM7_Global_Hardness_ev	2.663
PM7_Global_Softness_ev	0.3755163349605708
PM7_Chemical_Potential_ev	-4.604
PM7_Electronigativity_ev	4.604
PM7_Back_Donation_Energy_ev	-0.66575
PM7_Electrophilicity_ev	3.979875328576793
OPENEYE_Name	4-[(3~{a}~{R},4~{S},9~{b}~{R})-8-[(3,4-dimethylphenyl)sulfamoyl]-2,3,3~{a},4,5,9~{b}-hexahydro-1~{H}-pyrrolo[3,2-c]quinolin-1-ium-4-yl]benzoate
SMILES	c1cc(ccc1C(=O)[O-])C2C3CC[NH2+]C3c4cc(ccc4N2)S(=O)(=O)Nc5ccc(c(c5)C)C
Canonical_SMILES	OC(=O)c1ccc(cc1)[C@H]1Nc2ccc(cc2[C@H]2[C@@H]1CC[NH2+]2)S(=O)(=O)Nc1ccc(c(c1)C)C
InChI	1/C26H27N3O4S/c1-15-3-8-19(13-16(15)2)29-34(32,33)20-9-10-23-22(14-20)25-21(11-12-27-25)24(28-23)17-4-6-18(7-5-17)26(30)31/h3-10,13-14,21,24-25,27-29H,11-12H2,1-2H3,(H,30,31)/f/h27H
InChI_3D	1S/C26H27N3O4S/c1-15-3-8-19(13-16(15)2)29-34(32,33)20-9-10-23-22(14-20)25-21(11-12-27-25)24(28-23)17-4-6-18(7-5-17)26(30)31/h3-10,13-14,21,24-25,27-29H,11-12H2,1-2H3,(H,30,31)/p+1/t21-,24-,25-/m1/s1
AuxInfo	1/1/N:25,26,5,3,4,1,2,7,8,6,20,21,10,9,14,15,12,11,17,18,24,13,16,22,23,19,28,27,29,30,33,31,32,34/E:(4,5)(6,7)(30,31)(32,33)/F:m/E:m/CRV:34.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;;;s1d2;s3d4;s9;s5;s10d14;s6d13;s7d10;s8d9;s11;;s20;s12;s13;s20s22s23;s14;s15;s16s22;s21s23;s17;d19;;;s19;s18s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;s29;s28;/rC:3.7746,-3.3607,0;5.4052,-2.7678,0;3.4311,-2.416,0;5.0616,-1.8231,0;-.8769,5.266,0;.8679,-.4978,0;-.874,4.2608,0;;.8679,1.5134,0;-2.609,4.2558,0;4.7599,-3.5318,0;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;5.1017,-4.4716,0;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;2.814,2.4976,0;-1.7349,2.0006,0;4.4587,-5.2374,0;-1.365,.6356,0;-.37,2.3706,0;6.0864,-4.6455,0;-.8675,1.5031,0;3.4537,-3.7441,0;5.8974,-2.8555,0;2.9385,-2.3305,0;5.3843,-1.4411,0;-.445,5.5179,0;.8677,-.9978,0;-.4395,4.0133,0;-.4327,-.2506,0;.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;2.6019,1.0124,0;3.422,1.5028,0;-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;2.3169,2.5515,0;-2.1672,1.7493,0;2.8156,2.9976,0;
Duplicates	CHEMBL5188362_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188362_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188362_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188362_s0_p7.sdf