CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12643_p7 (10420)

Formula C₃₀H₃₃ClN₃O₈S

MW 631.12

InChIKey NJXZWIIMWNEOGJ-RDSQSCPANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.43

logP 4.1662

PSA 135.5

MR 166.867

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.80187

PM7_Total_Energy_ev -7486.86439

PM7_Electronic_Energy_ev -84354.61447

PM7_Dipole_Debye 2.51352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.746

PM7_LUMO_Energy_ev -3.881

PM7_COSMO_Area_square_ang 515.18

PM7_COSMO_Volue_cubic_ang 713.54

PM7_Electron_Affinity_ev 3.881

PM7_Ionization_Energy_ev 11.746

PM7_Energy_Gap_ev 7.865

PM7_Global_Hardness_ev 3.9325

PM7_Global_Softness_ev 0.25429116338207247

PM7_Chemical_Potential_ev -7.8135

PM7_Electronigativity_ev 7.8135

PM7_Back_Donation_Energy_ev -0.983125

PM7_Electrophilicity_ev 7.76233722186904

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-pyrrolidin-1-ium-2-carboxamide

SMILES c1ccc(c(c1)C2(c3cc(ccc3N(C2=O)S(=O)(=O)c4ccc(cc4OC)OC)Cl)[NH+]5CC(CC5C(=O)N(C)C)O)OC

Canonical_SMILES COc1cc(OC)ccc1S(=O)(=O)N1c2ccc(cc2[C@](C1=O)(c1ccccc1OC)[N@@H+]1C[C@@H](C[C@H]1C(=O)N(C)C)O)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/p+1/fC30H33ClN3O8S/h33H/q+1

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/p+1/t19-,24+,30+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:43.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:.5751,-2.9267,0;1.1581,-3.7393,0;.9819,-2.0132,0;.868,1.5138,0;2.1581,-3.6372,0;4.6043,4.3898,0;4.2937,3.4338,0;0,1.0058,0;.868,-.4978,0;2.9543,4.9259,0;1.9819,-1.9112,0;1.736,-.0012,0;1.736,1.0058,0;3.933,5.131,0;2.5751,-2.7226,0;2.6436,3.9699,0;3.3118,3.219,0;;3.2858,.5023,0;4.9766,1.4386,0;5.6123,-.374,0;4.9576,-1.8579,0;4.6174,-.2742,0;5.8227,-1.3532,0;2.6938,-.3125,0;6.6718,1.0831,0;6.132,2.7289,0;3.5729,6.8252,0;4.9014,-3.3557,0;.9979,4.51,0;2.6938,1.3169,0;4.2093,-1.1876,0;5.9268,1.7502,0;4.2858,.5024,0;4.2316,2.1057,0;3.9539,1.959,0;2.0517,2.577,0;6.5404,-2.9492,0;4.242,6.0821,0;4.316,-2.5449,0;1.6649,3.7649,0;3.0028,2.268,0;-.8653,-.5013,0;.0776,-2.9775,0;.9527,-4.1951,0;.6886,-1.6083,0;.868,2.0138,0;2.4495,-4.0434,0;5.0933,4.4945,0;4.6294,3.0632,0;-.4337,1.2545,0;.8677,-.9978,0;2.6202,5.298,0;6.1095,-.3202,0;5.6104,.126,0;4.5871,-2.1936,0;5.253,-2.2612,0;4.1418,-.12,0;6.2977,-1.1972,0;6.3382,.7106,0;7.0053,1.4556,0;7.0442,.7495,0;6.6214,2.6263,0;5.6427,2.8315,0;6.2346,3.2182,0;3.2013,6.4907,0;3.9445,7.1598,0;3.2383,7.1968,0;5.3068,-3.0631,0;4.496,-3.6484,0;5.194,-3.7611,0;1.3705,4.8435,0;.6645,4.8826,0;.6254,4.1765,0;7.0379,-2.9996,0;3.9159,-1.5924,0;

Duplicates DB12643_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12643_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12643_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12643_p7.sdf

Formula	C₃₀H₃₃ClN₃O₈S
MW	631.12
InChIKey	NJXZWIIMWNEOGJ-RDSQSCPANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.43
logP	4.1662
PSA	135.5
MR	166.867
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.80187
PM7_Total_Energy_ev	-7486.86439
PM7_Electronic_Energy_ev	-84354.61447
PM7_Dipole_Debye	2.51352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.746
PM7_LUMO_Energy_ev	-3.881
PM7_COSMO_Area_square_ang	515.18
PM7_COSMO_Volue_cubic_ang	713.54
PM7_Electron_Affinity_ev	3.881
PM7_Ionization_Energy_ev	11.746
PM7_Energy_Gap_ev	7.865
PM7_Global_Hardness_ev	3.9325
PM7_Global_Softness_ev	0.25429116338207247
PM7_Chemical_Potential_ev	-7.8135
PM7_Electronigativity_ev	7.8135
PM7_Back_Donation_Energy_ev	-0.983125
PM7_Electrophilicity_ev	7.76233722186904
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-pyrrolidin-1-ium-2-carboxamide
SMILES	c1ccc(c(c1)C2(c3cc(ccc3N(C2=O)S(=O)(=O)c4ccc(cc4OC)OC)Cl)[NH+]5CC(CC5C(=O)N(C)C)O)OC
Canonical_SMILES	COc1cc(OC)ccc1S(=O)(=O)N1c2ccc(cc2[C@](C1=O)(c1ccccc1OC)[N@@H+]1C[C@@H](C[C@H]1C(=O)N(C)C)O)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/p+1/fC30H33ClN3O8S/h33H/q+1
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/p+1/t19-,24+,30+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:43.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:.5751,-2.9267,0;1.1581,-3.7393,0;.9819,-2.0132,0;.868,1.5138,0;2.1581,-3.6372,0;4.6043,4.3898,0;4.2937,3.4338,0;0,1.0058,0;.868,-.4978,0;2.9543,4.9259,0;1.9819,-1.9112,0;1.736,-.0012,0;1.736,1.0058,0;3.933,5.131,0;2.5751,-2.7226,0;2.6436,3.9699,0;3.3118,3.219,0;;3.2858,.5023,0;4.9766,1.4386,0;5.6123,-.374,0;4.9576,-1.8579,0;4.6174,-.2742,0;5.8227,-1.3532,0;2.6938,-.3125,0;6.6718,1.0831,0;6.132,2.7289,0;3.5729,6.8252,0;4.9014,-3.3557,0;.9979,4.51,0;2.6938,1.3169,0;4.2093,-1.1876,0;5.9268,1.7502,0;4.2858,.5024,0;4.2316,2.1057,0;3.9539,1.959,0;2.0517,2.577,0;6.5404,-2.9492,0;4.242,6.0821,0;4.316,-2.5449,0;1.6649,3.7649,0;3.0028,2.268,0;-.8653,-.5013,0;.0776,-2.9775,0;.9527,-4.1951,0;.6886,-1.6083,0;.868,2.0138,0;2.4495,-4.0434,0;5.0933,4.4945,0;4.6294,3.0632,0;-.4337,1.2545,0;.8677,-.9978,0;2.6202,5.298,0;6.1095,-.3202,0;5.6104,.126,0;4.5871,-2.1936,0;5.253,-2.2612,0;4.1418,-.12,0;6.2977,-1.1972,0;6.3382,.7106,0;7.0053,1.4556,0;7.0442,.7495,0;6.6214,2.6263,0;5.6427,2.8315,0;6.2346,3.2182,0;3.2013,6.4907,0;3.9445,7.1598,0;3.2383,7.1968,0;5.3068,-3.0631,0;4.496,-3.6484,0;5.194,-3.7611,0;1.3705,4.8435,0;.6645,4.8826,0;.6254,4.1765,0;7.0379,-2.9996,0;3.9159,-1.5924,0;
Duplicates	DB12643_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12643_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12643_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12643_p7.sdf