CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194402_p0 (107647)

Formula C₃₃H₄₅N₃O₈S

MW 643.79

InChIKey QKXJWFOKVQWEDZ-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 94

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.28

logP 5.3615

PSA 132.09

MR 177.203

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.9523

PM7_Total_Energy_ev -7758.42088

PM7_Electronic_Energy_ev -83650.04286

PM7_Dipole_Debye 6.70132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.78

PM7_LUMO_Energy_ev -0.995

PM7_COSMO_Area_square_ang 624.6

PM7_COSMO_Volue_cubic_ang 763.99

PM7_Electron_Affinity_ev 0.995

PM7_Ionization_Energy_ev 8.78

PM7_Energy_Gap_ev 7.785

PM7_Global_Hardness_ev 3.8925

PM7_Global_Softness_ev 0.25690430314707774

PM7_Chemical_Potential_ev -4.8875

PM7_Electronigativity_ev 4.8875

PM7_Back_Donation_Energy_ev -0.973125

PM7_Electrophilicity_ev 3.068420841361593

OPENEYE_Name ~{N}-~{tert}-butyl-4-[5'-ethoxy-4-(2-morpholinoethoxy)-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)OCCN5CCOCC5)OCC

Canonical_SMILES CCOc1ccc2c(c1)[C@@]1(CC[C@H](CC1)OCCN1CCOCC1)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)/f/h34H

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)/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:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.8696,-10.9736,0;4.5155,-7.0262,0;5.1312,-6.2382,0;3.7995,-9.9709,0;2.1389,-11.0947,0;3.7663,-5.1718,0;3.039,-11.5304,0;3.1506,-5.9598,0;3.5252,-6.887,0;4.7566,-5.311,0;2.0687,-10.0919,0;2.8987,-9.5249,0;1.9112,-6.9999,0;3.1087,-12.528,0;1.8523,-4.3239,0;.5255,-5.4372,0;2.4951,-5.0899,0;1.1683,-6.2032,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-4.4975,0;2.1531,-6.0296,0;4.623,-2.6686,0;4.147,-14.9615,0;3.0797,-14.0337,0;5.0748,-13.8942,0;.3413,-10.2178,0;.8675,-1.4975,0;4.9976,-3.5958,0;.8675,-2.4975,0;4.0773,-13.9639,0;2.7592,-7.5298,0;.8675,-.4975,0;4.0075,-12.9664,0;.984,-7.3745,0;2.2797,-13.0872,0;3.8265,-8.4576,0;1.8314,-8.5971,0;.8675,1.5129,0;1.1687,-9.6562,0;5.3722,-4.523,0;.8675,-3.4975,0;2.829,-8.5274,0;4.3187,-11.1935,0;4.7028,-7.4898,0;5.6263,-6.3078,0;4.2149,-9.6925,0;1.7247,-11.3749,0;3.579,-4.7082,0;2.2853,-4.0739,0;1.6813,-3.854,0;.0925,-5.1872,0;.2041,-5.8202,0;2.9281,-5.3399,0;2.8165,-4.7069,0;.7353,-6.4532,0;1.3393,-6.6731,0;-.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;.3751,-4.4107,0;4.1594,-2.8559,0;5.0866,-2.4813,0;4.4357,-2.205,0;4.6458,-14.9266,0;3.6482,-14.9964,0;4.1819,-15.4603,0;3.1146,-14.5325,0;3.0448,-13.5349,0;2.5809,-14.0686,0;5.0399,-13.3954,0;5.1097,-14.393,0;5.5736,-13.8593,0;.6221,-10.6315,0;.0605,-9.8041,0;-.0724,-10.4986,0;1.3675,-1.4975,0;.3675,-1.4975,0;5.4612,-3.4085,0;4.534,-3.7831,0;1.3675,-2.4975,0;.3675,-2.4975,0;4.422,-12.6868,0;

Duplicates ChEBI194402_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194402_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194402_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194402_p0.sdf

Formula	C₃₃H₄₅N₃O₈S
MW	643.79
InChIKey	QKXJWFOKVQWEDZ-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	94
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.28
logP	5.3615
PSA	132.09
MR	177.203
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.9523
PM7_Total_Energy_ev	-7758.42088
PM7_Electronic_Energy_ev	-83650.04286
PM7_Dipole_Debye	6.70132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.78
PM7_LUMO_Energy_ev	-0.995
PM7_COSMO_Area_square_ang	624.6
PM7_COSMO_Volue_cubic_ang	763.99
PM7_Electron_Affinity_ev	0.995
PM7_Ionization_Energy_ev	8.78
PM7_Energy_Gap_ev	7.785
PM7_Global_Hardness_ev	3.8925
PM7_Global_Softness_ev	0.25690430314707774
PM7_Chemical_Potential_ev	-4.8875
PM7_Electronigativity_ev	4.8875
PM7_Back_Donation_Energy_ev	-0.973125
PM7_Electrophilicity_ev	3.068420841361593
OPENEYE_Name	~{N}-~{tert}-butyl-4-[5'-ethoxy-4-(2-morpholinoethoxy)-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)OCCN5CCOCC5)OCC
Canonical_SMILES	CCOc1ccc2c(c1)[C@@]1(CC[C@H](CC1)OCCN1CCOCC1)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)/f/h34H
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)/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:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.8696,-10.9736,0;4.5155,-7.0262,0;5.1312,-6.2382,0;3.7995,-9.9709,0;2.1389,-11.0947,0;3.7663,-5.1718,0;3.039,-11.5304,0;3.1506,-5.9598,0;3.5252,-6.887,0;4.7566,-5.311,0;2.0687,-10.0919,0;2.8987,-9.5249,0;1.9112,-6.9999,0;3.1087,-12.528,0;1.8523,-4.3239,0;.5255,-5.4372,0;2.4951,-5.0899,0;1.1683,-6.2032,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-4.4975,0;2.1531,-6.0296,0;4.623,-2.6686,0;4.147,-14.9615,0;3.0797,-14.0337,0;5.0748,-13.8942,0;.3413,-10.2178,0;.8675,-1.4975,0;4.9976,-3.5958,0;.8675,-2.4975,0;4.0773,-13.9639,0;2.7592,-7.5298,0;.8675,-.4975,0;4.0075,-12.9664,0;.984,-7.3745,0;2.2797,-13.0872,0;3.8265,-8.4576,0;1.8314,-8.5971,0;.8675,1.5129,0;1.1687,-9.6562,0;5.3722,-4.523,0;.8675,-3.4975,0;2.829,-8.5274,0;4.3187,-11.1935,0;4.7028,-7.4898,0;5.6263,-6.3078,0;4.2149,-9.6925,0;1.7247,-11.3749,0;3.579,-4.7082,0;2.2853,-4.0739,0;1.6813,-3.854,0;.0925,-5.1872,0;.2041,-5.8202,0;2.9281,-5.3399,0;2.8165,-4.7069,0;.7353,-6.4532,0;1.3393,-6.6731,0;-.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;.3751,-4.4107,0;4.1594,-2.8559,0;5.0866,-2.4813,0;4.4357,-2.205,0;4.6458,-14.9266,0;3.6482,-14.9964,0;4.1819,-15.4603,0;3.1146,-14.5325,0;3.0448,-13.5349,0;2.5809,-14.0686,0;5.0399,-13.3954,0;5.1097,-14.393,0;5.5736,-13.8593,0;.6221,-10.6315,0;.0605,-9.8041,0;-.0724,-10.4986,0;1.3675,-1.4975,0;.3675,-1.4975,0;5.4612,-3.4085,0;4.534,-3.7831,0;1.3675,-2.4975,0;.3675,-2.4975,0;4.422,-12.6868,0;
Duplicates	ChEBI194402_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194402_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194402_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194402_p0.sdf