CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11611 (9319)

Formula C₂₉H₂₄Cl₂N₂O₇S

MW 615.48

InChIKey JFOZKMSJYSPYLN-WBLKQFCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.45

logP 6.1769

PSA 142.37

MR 157.349

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.72703

PM7_Total_Energy_ev -7035.77222

PM7_Electronic_Energy_ev -68499.10493

PM7_Dipole_Debye 7.67958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.251

PM7_LUMO_Energy_ev -0.799

PM7_COSMO_Area_square_ang 507.86

PM7_COSMO_Volue_cubic_ang 669.81

PM7_Electron_Affinity_ev 0.799

PM7_Ionization_Energy_ev 9.251

PM7_Energy_Gap_ev 8.452

PM7_Global_Hardness_ev 4.226

PM7_Global_Softness_ev 0.23663038334122102

PM7_Chemical_Potential_ev -5.025

PM7_Electronigativity_ev 5.025

PM7_Back_Donation_Energy_ev -1.0565

PM7_Electrophilicity_ev 2.9875325366777092

OPENEYE_Name (2~{S})-2-[[2-(benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1~{H}-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

SMILES c1cc(cc(c1)S(=O)(=O)C)CC(C(=O)O)NC(=O)c2c(cc3c(c2Cl)CCN(C3)C(=O)c4ccc5ccoc5c4)Cl

Canonical_SMILES OC(=O)[C@@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C2)C(=O)c1ccc2c(c1)occ2)Cc1cccc(c1)S(=O)(=O)C

InChI 1/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/f/h32,36H

InChI_3D 1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1

AuxInfo 1/1/N:27,1,4,5,2,3,24,6,26,10,9,28,8,7,25,16,11,12,14,18,15,19,29,17,13,20,22,21,23,40,41,31,30,33,32,34,38,35,36,37,39/E:(36,37)(38,39)/F:27,1,4,5,2,3,24,6,26,10,9,28,8,7,25,16,11,12,14,18,15,19,29,17,13,20,22,21,23,40,41,31,30,33,32,38,34,35,36,37,39/E:(38,39)/CRV:41.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;d6;s2s6;s3d7;;d8;s14;s4d9;s7d11;d5s9;s8d13;s13d15;s12;s13;;s15;s14;s24;;s16;s23s28;s21s25s26;s22s29;d21;d22;d23;;;s10s17;s23;s18s27d35d36;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s31;s38;/rC:-5.1947,-3.0051,0;6.7198,-.897,0;5.856,-.3921,0;-4.3272,-2.5076,0;-5.1947,-4.0103,0;8.5471,-.7269,0;6.7365,1.1145,0;.8707,1.5185,0;-3.4597,-4.0103,0;9.1459,.083,0;7.5919,-.4076,0;5.8643,.6137,0;;1.7414,1.0089,0;1.7371,0,0;-3.4597,-3.0051,0;7.6003,.5993,0;-4.3272,-4.518,0;0,1.0089,0;.8707,-.4993,0;4.3535,1.4968,0;-.8653,-.5013,0;-1.2278,-2.8678,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-4.3271,-6.518,0;-2.5944,-2.5038,0;-1.7291,-2.0025,0;3.4848,1.0014,0;-.8638,-1.5013,0;4.3588,2.4968,0;-1.732,-.0025,0;-1.7266,-3.7346,0;-5.3272,-5.518,0;-3.3272,-5.518,0;8.5606,.9025,0;-.2278,-2.8664,0;-4.3272,-5.518,0;-.8675,1.5063,0;.8718,-1.4993,0;-5.6274,-2.7545,0;6.7154,-1.397,0;5.4213,-.6391,0;-4.3272,-2.0076,0;-5.6284,-4.259,0;8.6977,-1.2037,0;6.7407,1.6145,0;.8707,2.0185,0;-3.0259,-4.259,0;9.6458,.0789,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-4.8271,-6.518,0;-3.8271,-6.518,0;-4.3271,-7.018,0;-2.845,-2.0712,0;-2.3438,-2.9365,0;-1.9798,-1.5699,0;-.4304,-1.7506,0;.0228,-3.299,0;

Duplicates DB11611

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11611.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11611.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11611.sdf

Formula	C₂₉H₂₄Cl₂N₂O₇S
MW	615.48
InChIKey	JFOZKMSJYSPYLN-WBLKQFCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.45
logP	6.1769
PSA	142.37
MR	157.349
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.72703
PM7_Total_Energy_ev	-7035.77222
PM7_Electronic_Energy_ev	-68499.10493
PM7_Dipole_Debye	7.67958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.251
PM7_LUMO_Energy_ev	-0.799
PM7_COSMO_Area_square_ang	507.86
PM7_COSMO_Volue_cubic_ang	669.81
PM7_Electron_Affinity_ev	0.799
PM7_Ionization_Energy_ev	9.251
PM7_Energy_Gap_ev	8.452
PM7_Global_Hardness_ev	4.226
PM7_Global_Softness_ev	0.23663038334122102
PM7_Chemical_Potential_ev	-5.025
PM7_Electronigativity_ev	5.025
PM7_Back_Donation_Energy_ev	-1.0565
PM7_Electrophilicity_ev	2.9875325366777092
OPENEYE_Name	(2~{S})-2-[[2-(benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1~{H}-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
SMILES	c1cc(cc(c1)S(=O)(=O)C)CC(C(=O)O)NC(=O)c2c(cc3c(c2Cl)CCN(C3)C(=O)c4ccc5ccoc5c4)Cl
Canonical_SMILES	OC(=O)[C@@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C2)C(=O)c1ccc2c(c1)occ2)Cc1cccc(c1)S(=O)(=O)C
InChI	1/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/f/h32,36H
InChI_3D	1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1
AuxInfo	1/1/N:27,1,4,5,2,3,24,6,26,10,9,28,8,7,25,16,11,12,14,18,15,19,29,17,13,20,22,21,23,40,41,31,30,33,32,34,38,35,36,37,39/E:(36,37)(38,39)/F:27,1,4,5,2,3,24,6,26,10,9,28,8,7,25,16,11,12,14,18,15,19,29,17,13,20,22,21,23,40,41,31,30,33,32,38,34,35,36,37,39/E:(38,39)/CRV:41.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;d6;s2s6;s3d7;;d8;s14;s4d9;s7d11;d5s9;s8d13;s13d15;s12;s13;;s15;s14;s24;;s16;s23s28;s21s25s26;s22s29;d21;d22;d23;;;s10s17;s23;s18s27d35d36;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s31;s38;/rC:-5.1947,-3.0051,0;6.7198,-.897,0;5.856,-.3921,0;-4.3272,-2.5076,0;-5.1947,-4.0103,0;8.5471,-.7269,0;6.7365,1.1145,0;.8707,1.5185,0;-3.4597,-4.0103,0;9.1459,.083,0;7.5919,-.4076,0;5.8643,.6137,0;;1.7414,1.0089,0;1.7371,0,0;-3.4597,-3.0051,0;7.6003,.5993,0;-4.3272,-4.518,0;0,1.0089,0;.8707,-.4993,0;4.3535,1.4968,0;-.8653,-.5013,0;-1.2278,-2.8678,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-4.3271,-6.518,0;-2.5944,-2.5038,0;-1.7291,-2.0025,0;3.4848,1.0014,0;-.8638,-1.5013,0;4.3588,2.4968,0;-1.732,-.0025,0;-1.7266,-3.7346,0;-5.3272,-5.518,0;-3.3272,-5.518,0;8.5606,.9025,0;-.2278,-2.8664,0;-4.3272,-5.518,0;-.8675,1.5063,0;.8718,-1.4993,0;-5.6274,-2.7545,0;6.7154,-1.397,0;5.4213,-.6391,0;-4.3272,-2.0076,0;-5.6284,-4.259,0;8.6977,-1.2037,0;6.7407,1.6145,0;.8707,2.0185,0;-3.0259,-4.259,0;9.6458,.0789,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-4.8271,-6.518,0;-3.8271,-6.518,0;-4.3271,-7.018,0;-2.845,-2.0712,0;-2.3438,-2.9365,0;-1.9798,-1.5699,0;-.4304,-1.7506,0;.0228,-3.299,0;
Duplicates	DB11611
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11611.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11611.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11611.sdf