CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12643_p0 (10419)

Formula C₃₀H₃₂ClN₃O₈S

MW 630.11

InChIKey NJXZWIIMWNEOGJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.43

logP 3.952

PSA 134.3

MR 165.904

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.44521

PM7_Total_Energy_ev -7479.19236

PM7_Electronic_Energy_ev -85000.38368

PM7_Dipole_Debye 6.44909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.615

PM7_LUMO_Energy_ev -0.47

PM7_COSMO_Area_square_ang 499.08

PM7_COSMO_Volue_cubic_ang 711.66

PM7_Electron_Affinity_ev 0.47

PM7_Ionization_Energy_ev 8.615

PM7_Energy_Gap_ev 8.145

PM7_Global_Hardness_ev 4.0725

PM7_Global_Softness_ev 0.24554941682013506

PM7_Chemical_Potential_ev -4.5425

PM7_Electronigativity_ev 4.5425

PM7_Back_Donation_Energy_ev -1.018125

PM7_Electrophilicity_ev 2.533370933087784

OPENEYE_Name (1~{R},2~{S},4~{R})-1-[(3~{R})-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-indolin-3-yl]-4-hydroxy-~{N},~{N}-dimethyl-pyrrolidine-2-carboxamide

SMILES c1ccc(c(c1)C2(c3cc(ccc3N(C2=O)S(=O)(=O)c4ccc(cc4OC)OC)Cl)N5CC(CC5C(=O)N(C)C)O)OC

Canonical_SMILES COc1cc(OC)ccc1S(=O)(=O)N1c2ccc(cc2[C@@](C1=O)(N1C[C@@H](C[C@H]1C(=O)N(C)C)O)c1ccccc1OC)Cl

InChI 1/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3

InChI_3D 1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1

AuxInfo 1/0/N:26,27,28,29,30,1,2,3,5,8,6,4,7,9,21,10,22,18,24,14,11,12,13,23,15,16,17,20,19,25,43,33,32,31,38,35,34,36,37,39,40,41,42/E:(1,2)(38,39)/CRV:43.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d4;;;d3;s9;s4d12;s6d10;d5s11;s10;s7d16;s8d9;;;;;s20s21;s21s22;s11s12s19;;;;;;s13s19;s22s23s25;s20s26s27;d19;d20;;;s24;s14s28;s15s29;s16s30;s17s31d36d37;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s38;/rC:5.0723,-2.6928,0;5.9413,-2.1979,0;4.2063,-2.1928,0;.868,1.5138,0;5.9443,-1.1927,0;4.6043,4.3898,0;4.2937,3.4338,0;0,1.0058,0;.868,-.4978,0;2.9543,4.9259,0;4.2093,-1.1876,0;1.736,-.0012,0;1.736,1.0058,0;3.933,5.131,0;5.0783,-.6824,0;2.6436,3.9699,0;3.3118,3.219,0;;3.2858,.5023,0;3.6541,-4.0766,0;1.8143,-3.5243,0;.9997,-2.1219,0;2.4804,-2.7785,0;.8988,-3.1183,0;2.6938,-.3125,0;4.0177,-5.77,0;2.3693,-5.2382,0;3.5729,6.8252,0;5.9511,1.565,0;.9979,4.51,0;2.6938,1.3169,0;1.9819,-1.9112,0;3.347,-5.0283,0;4.2858,.5024,0;4.6318,-3.8667,0;3.9539,1.959,0;2.0517,2.577,0;-.814,-2.7598,0;4.242,6.0821,0;5.0836,1.0675,0;1.6649,3.7649,0;3.0028,2.268,0;-.8653,-.5013,0;5.0708,-3.1928,0;6.3732,-2.4499,0;3.7729,-2.4421,0;.868,2.0138,0;6.3788,-.9453,0;5.0933,4.4945,0;4.6294,3.0632,0;-.4337,1.2545,0;.8677,-.9978,0;2.6202,5.298,0;1.5654,-3.9579,0;2.2198,-3.8169,0;.9461,-1.6247,0;.4997,-2.1235,0;2.8849,-2.4846,0;.7454,-3.5942,0;4.3885,-5.4347,0;3.6468,-6.1054,0;4.353,-6.1409,0;2.4743,-5.7271,0;2.2643,-4.7494,0;1.8804,-5.3432,0;3.2013,6.4907,0;3.9445,7.1598,0;3.2383,7.1968,0;5.7024,1.9987,0;6.1998,1.1312,0;6.3848,1.8137,0;1.3705,4.8435,0;.6645,4.8826,0;.6254,4.1765,0;-1.1475,-3.1324,0;

Duplicates DB12643_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12643_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12643_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12643_p0.sdf

Formula	C₃₀H₃₂ClN₃O₈S
MW	630.11
InChIKey	NJXZWIIMWNEOGJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.43
logP	3.952
PSA	134.3
MR	165.904
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.44521
PM7_Total_Energy_ev	-7479.19236
PM7_Electronic_Energy_ev	-85000.38368
PM7_Dipole_Debye	6.44909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.615
PM7_LUMO_Energy_ev	-0.47
PM7_COSMO_Area_square_ang	499.08
PM7_COSMO_Volue_cubic_ang	711.66
PM7_Electron_Affinity_ev	0.47
PM7_Ionization_Energy_ev	8.615
PM7_Energy_Gap_ev	8.145
PM7_Global_Hardness_ev	4.0725
PM7_Global_Softness_ev	0.24554941682013506
PM7_Chemical_Potential_ev	-4.5425
PM7_Electronigativity_ev	4.5425
PM7_Back_Donation_Energy_ev	-1.018125
PM7_Electrophilicity_ev	2.533370933087784
OPENEYE_Name	(1~{R},2~{S},4~{R})-1-[(3~{R})-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-indolin-3-yl]-4-hydroxy-~{N},~{N}-dimethyl-pyrrolidine-2-carboxamide
SMILES	c1ccc(c(c1)C2(c3cc(ccc3N(C2=O)S(=O)(=O)c4ccc(cc4OC)OC)Cl)N5CC(CC5C(=O)N(C)C)O)OC
Canonical_SMILES	COc1cc(OC)ccc1S(=O)(=O)N1c2ccc(cc2[C@@](C1=O)(N1C[C@@H](C[C@H]1C(=O)N(C)C)O)c1ccccc1OC)Cl
InChI	1/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3
InChI_3D	1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1
AuxInfo	1/0/N:26,27,28,29,30,1,2,3,5,8,6,4,7,9,21,10,22,18,24,14,11,12,13,23,15,16,17,20,19,25,43,33,32,31,38,35,34,36,37,39,40,41,42/E:(1,2)(38,39)/CRV:43.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d4;;;d3;s9;s4d12;s6d10;d5s11;s10;s7d16;s8d9;;;;;s20s21;s21s22;s11s12s19;;;;;;s13s19;s22s23s25;s20s26s27;d19;d20;;;s24;s14s28;s15s29;s16s30;s17s31d36d37;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s38;/rC:5.0723,-2.6928,0;5.9413,-2.1979,0;4.2063,-2.1928,0;.868,1.5138,0;5.9443,-1.1927,0;4.6043,4.3898,0;4.2937,3.4338,0;0,1.0058,0;.868,-.4978,0;2.9543,4.9259,0;4.2093,-1.1876,0;1.736,-.0012,0;1.736,1.0058,0;3.933,5.131,0;5.0783,-.6824,0;2.6436,3.9699,0;3.3118,3.219,0;;3.2858,.5023,0;3.6541,-4.0766,0;1.8143,-3.5243,0;.9997,-2.1219,0;2.4804,-2.7785,0;.8988,-3.1183,0;2.6938,-.3125,0;4.0177,-5.77,0;2.3693,-5.2382,0;3.5729,6.8252,0;5.9511,1.565,0;.9979,4.51,0;2.6938,1.3169,0;1.9819,-1.9112,0;3.347,-5.0283,0;4.2858,.5024,0;4.6318,-3.8667,0;3.9539,1.959,0;2.0517,2.577,0;-.814,-2.7598,0;4.242,6.0821,0;5.0836,1.0675,0;1.6649,3.7649,0;3.0028,2.268,0;-.8653,-.5013,0;5.0708,-3.1928,0;6.3732,-2.4499,0;3.7729,-2.4421,0;.868,2.0138,0;6.3788,-.9453,0;5.0933,4.4945,0;4.6294,3.0632,0;-.4337,1.2545,0;.8677,-.9978,0;2.6202,5.298,0;1.5654,-3.9579,0;2.2198,-3.8169,0;.9461,-1.6247,0;.4997,-2.1235,0;2.8849,-2.4846,0;.7454,-3.5942,0;4.3885,-5.4347,0;3.6468,-6.1054,0;4.353,-6.1409,0;2.4743,-5.7271,0;2.2643,-4.7494,0;1.8804,-5.3432,0;3.2013,6.4907,0;3.9445,7.1598,0;3.2383,7.1968,0;5.7024,1.9987,0;6.1998,1.1312,0;6.3848,1.8137,0;1.3705,4.8435,0;.6645,4.8826,0;.6254,4.1765,0;-1.1475,-3.1324,0;
Duplicates	DB12643_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12643_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12643_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12643_p0.sdf