CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194402_p7 (107648)

Formula C₃₃H₄₆N₃O₈S

MW 644.8

InChIKey QKXJWFOKVQWEDZ-YNUKXRDKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 91

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 95

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.28

logP 5.5757

PSA 133.29

MR 178.166

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.49789

PM7_Total_Energy_ev -7765.48197

PM7_Electronic_Energy_ev -84093.19934

PM7_Dipole_Debye 38.8817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.258

PM7_LUMO_Energy_ev -4.175

PM7_COSMO_Area_square_ang 627.64

PM7_COSMO_Volue_cubic_ang 768.77

PM7_Electron_Affinity_ev 4.175

PM7_Ionization_Energy_ev 10.258

PM7_Energy_Gap_ev 6.083

PM7_Global_Hardness_ev 3.0415

PM7_Global_Softness_ev 0.3287851389117212

PM7_Chemical_Potential_ev -7.2165

PM7_Electronigativity_ev 7.2165

PM7_Back_Donation_Energy_ev -0.760375

PM7_Electrophilicity_ev 8.56121523097156

OPENEYE_Name ~{N}-~{tert}-butyl-4-[5'-ethoxy-4-(2-morpholin-4-ium-4-ylethoxy)-2'-oxo-spiro[cyclohexane-1,3'-indoline]-1'-yl]sulfonyl-3-methoxy-benzamide

SMILES c1cc(c(cc1C(=O)NC(C)(C)C)OC)S(=O)(=O)N2c3ccc(cc3C4(C2=O)CCC(CC4)OCC[NH+]5CCOCC5)OCC

Canonical_SMILES CCOc1ccc2c(c1)[C@@]1(CC[C@H](CC1)OCC[NH+]1CCOCC1)C(=O)N2S(=O)(=O)c1ccc(cc1OC)C(=O)NC(C)(C)C

InChI 1/C33H45N3O8S/c1-6-43-25-8-9-27-26(22-25)33(13-11-24(12-14-33)44-20-17-35-15-18-42-19-16-35)31(38)36(27)45(39,40)29-10-7-23(21-28(29)41-5)30(37)34-32(2,3)4/h7-10,21-22,24H,6,11-20H2,1-5H3,(H,34,37)/p+1/fC33H46N3O8S/h34-35H/q+1

InChI_3D 1S/C33H45N3O8S/c1-6-43-25-8-9-27-26(22-25)33(13-11-24(12-14-33)44-20-17-35-15-18-42-19-16-35)31(38)36(27)45(39,40)29-10-7-23(21-28(29)41-5)30(37)34-32(2,3)4/h7-10,21-22,24H,6,11-20H2,1-5H3,(H,34,37)/p+1/t24-,33+

AuxInfo 1/1/N:25,26,27,28,29,31,1,3,2,4,15,16,17,18,19,20,30,21,22,32,5,6,7,23,10,8,9,11,12,14,13,33,24,36,35,34,38,37,39,40,42,41,43,44,45/E:(2,3,4)(11,12)(13,14)(15,16)(18,19)(39,40)/F:m/E:m/CRV:45.6/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d5;s6;s2d8;s3d6;s5;s4d11;;s7;;;s15;s16;;;s19;s20;s15s16;s8s13s17s18;;;;;;;s25;s30;s26s27s28;s9s13;s19s20s30;s14s33;d13;d14;;;s21s22;s11s29;s10s31;s23s32;s12s34d39d40;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s36;s35;/rC:10.8584,-7.7517,0;8.8191,-4.3106,0;8.7852,-3.3112,0;10.1608,-7.0279,0;9.6091,-8.9557,0;7.0541,-3.37,0;10.579,-8.7119,0;7.088,-4.3694,0;7.9705,-4.8397,0;7.9027,-2.8409,0;8.9116,-8.232,0;9.1839,-7.2644,0;6.8055,-5.9626,0;11.7934,-9.9719,0;5.0423,-3.9487,0;4.7399,-5.6542,0;6.0269,-4.1233,0;5.7245,-5.8288,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.3988,-4.7142,0;6.368,-5.0634,0;6.1038,-.9008,0;14.1519,-11.171,0;12.7379,-11.1449,0;14.1779,-9.757,0;7.668,-9.4376,0;1.9911,-1.8392,0;6.9863,-1.3711,0;2.6331,-2.6058,0;13.4579,-10.451,0;7.7959,-5.8244,0;.8675,-.4975,0;12.764,-9.7309,0;6.3352,-6.8451,0;11.5169,-10.9329,0;9.2099,-5.8504,0;7.7699,-7.2383,0;.8675,1.5129,0;7.9418,-8.4758,0;7.8687,-1.8415,0;3.2752,-3.3725,0;8.4899,-6.5444,0;11.3438,-7.6319,0;9.2603,-4.5458,0;9.2094,-3.0467,0;10.3005,-6.5478,0;9.4716,-9.4364,0;6.6129,-3.1348,0;5.2137,-3.4791,0;4.6095,-3.6983,0;4.2474,-5.7405,0;4.7394,-6.1542,0;6.5194,-4.037,0;6.0274,-3.6233,0;5.553,-6.2985,0;6.1573,-6.0792,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;3.9655,-4.9637,0;5.8686,-1.342,0;6.3389,-.4596,0;5.6625,-.6656,0;14.5119,-10.824,0;13.7919,-11.5179,0;14.4989,-11.531,0;13.0849,-11.5049,0;12.3909,-10.7849,0;12.3779,-11.4919,0;13.831,-9.397,0;14.5249,-10.117,0;14.5379,-9.41,0;8.1489,-9.5745,0;7.1871,-9.3007,0;7.5312,-9.9185,0;1.6077,-2.1602,0;2.3744,-1.5181,0;7.2214,-.9299,0;6.7511,-1.8124,0;3.0165,-2.2848,0;2.2498,-2.9269,0;12.9022,-9.2504,0;.5465,-.8808,0;

Duplicates ChEBI194402_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194402_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194402_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194402_p7.sdf

Formula	C₃₃H₄₆N₃O₈S
MW	644.8
InChIKey	QKXJWFOKVQWEDZ-YNUKXRDKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	91
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	95
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.28
logP	5.5757
PSA	133.29
MR	178.166
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.49789
PM7_Total_Energy_ev	-7765.48197
PM7_Electronic_Energy_ev	-84093.19934
PM7_Dipole_Debye	38.8817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.258
PM7_LUMO_Energy_ev	-4.175
PM7_COSMO_Area_square_ang	627.64
PM7_COSMO_Volue_cubic_ang	768.77
PM7_Electron_Affinity_ev	4.175
PM7_Ionization_Energy_ev	10.258
PM7_Energy_Gap_ev	6.083
PM7_Global_Hardness_ev	3.0415
PM7_Global_Softness_ev	0.3287851389117212
PM7_Chemical_Potential_ev	-7.2165
PM7_Electronigativity_ev	7.2165
PM7_Back_Donation_Energy_ev	-0.760375
PM7_Electrophilicity_ev	8.56121523097156
OPENEYE_Name	~{N}-~{tert}-butyl-4-[5'-ethoxy-4-(2-morpholin-4-ium-4-ylethoxy)-2'-oxo-spiro[cyclohexane-1,3'-indoline]-1'-yl]sulfonyl-3-methoxy-benzamide
SMILES	c1cc(c(cc1C(=O)NC(C)(C)C)OC)S(=O)(=O)N2c3ccc(cc3C4(C2=O)CCC(CC4)OCC[NH+]5CCOCC5)OCC
Canonical_SMILES	CCOc1ccc2c(c1)[C@@]1(CC[C@H](CC1)OCC[NH+]1CCOCC1)C(=O)N2S(=O)(=O)c1ccc(cc1OC)C(=O)NC(C)(C)C
InChI	1/C33H45N3O8S/c1-6-43-25-8-9-27-26(22-25)33(13-11-24(12-14-33)44-20-17-35-15-18-42-19-16-35)31(38)36(27)45(39,40)29-10-7-23(21-28(29)41-5)30(37)34-32(2,3)4/h7-10,21-22,24H,6,11-20H2,1-5H3,(H,34,37)/p+1/fC33H46N3O8S/h34-35H/q+1
InChI_3D	1S/C33H45N3O8S/c1-6-43-25-8-9-27-26(22-25)33(13-11-24(12-14-33)44-20-17-35-15-18-42-19-16-35)31(38)36(27)45(39,40)29-10-7-23(21-28(29)41-5)30(37)34-32(2,3)4/h7-10,21-22,24H,6,11-20H2,1-5H3,(H,34,37)/p+1/t24-,33+
AuxInfo	1/1/N:25,26,27,28,29,31,1,3,2,4,15,16,17,18,19,20,30,21,22,32,5,6,7,23,10,8,9,11,12,14,13,33,24,36,35,34,38,37,39,40,42,41,43,44,45/E:(2,3,4)(11,12)(13,14)(15,16)(18,19)(39,40)/F:m/E:m/CRV:45.6/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d5;s6;s2d8;s3d6;s5;s4d11;;s7;;;s15;s16;;;s19;s20;s15s16;s8s13s17s18;;;;;;;s25;s30;s26s27s28;s9s13;s19s20s30;s14s33;d13;d14;;;s21s22;s11s29;s10s31;s23s32;s12s34d39d40;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s36;s35;/rC:10.8584,-7.7517,0;8.8191,-4.3106,0;8.7852,-3.3112,0;10.1608,-7.0279,0;9.6091,-8.9557,0;7.0541,-3.37,0;10.579,-8.7119,0;7.088,-4.3694,0;7.9705,-4.8397,0;7.9027,-2.8409,0;8.9116,-8.232,0;9.1839,-7.2644,0;6.8055,-5.9626,0;11.7934,-9.9719,0;5.0423,-3.9487,0;4.7399,-5.6542,0;6.0269,-4.1233,0;5.7245,-5.8288,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.3988,-4.7142,0;6.368,-5.0634,0;6.1038,-.9008,0;14.1519,-11.171,0;12.7379,-11.1449,0;14.1779,-9.757,0;7.668,-9.4376,0;1.9911,-1.8392,0;6.9863,-1.3711,0;2.6331,-2.6058,0;13.4579,-10.451,0;7.7959,-5.8244,0;.8675,-.4975,0;12.764,-9.7309,0;6.3352,-6.8451,0;11.5169,-10.9329,0;9.2099,-5.8504,0;7.7699,-7.2383,0;.8675,1.5129,0;7.9418,-8.4758,0;7.8687,-1.8415,0;3.2752,-3.3725,0;8.4899,-6.5444,0;11.3438,-7.6319,0;9.2603,-4.5458,0;9.2094,-3.0467,0;10.3005,-6.5478,0;9.4716,-9.4364,0;6.6129,-3.1348,0;5.2137,-3.4791,0;4.6095,-3.6983,0;4.2474,-5.7405,0;4.7394,-6.1542,0;6.5194,-4.037,0;6.0274,-3.6233,0;5.553,-6.2985,0;6.1573,-6.0792,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;3.9655,-4.9637,0;5.8686,-1.342,0;6.3389,-.4596,0;5.6625,-.6656,0;14.5119,-10.824,0;13.7919,-11.5179,0;14.4989,-11.531,0;13.0849,-11.5049,0;12.3909,-10.7849,0;12.3779,-11.4919,0;13.831,-9.397,0;14.5249,-10.117,0;14.5379,-9.41,0;8.1489,-9.5745,0;7.1871,-9.3007,0;7.5312,-9.9185,0;1.6077,-2.1602,0;2.3744,-1.5181,0;7.2214,-.9299,0;6.7511,-1.8124,0;3.0165,-2.2848,0;2.2498,-2.9269,0;12.9022,-9.2504,0;.5465,-.8808,0;
Duplicates	ChEBI194402_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194402_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194402_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194402_p7.sdf