CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104867_s0_p7 (5065)

Formula C₃₃H₄₁N₄O₄S

MW 589.77

InChIKey MJDPZVNLAHDUND-HOODFWEXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 83

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.92

logP 7.0534

PSA 100.56

MR 177.483

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.0114

PM7_Total_Energy_ev -6702.30942

PM7_Electronic_Energy_ev -70035.73393

PM7_Dipole_Debye 13.53899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.905

PM7_LUMO_Energy_ev -3.421

PM7_COSMO_Area_square_ang 587.06

PM7_COSMO_Volue_cubic_ang 724.24

PM7_Electron_Affinity_ev 3.421

PM7_Ionization_Energy_ev 10.905

PM7_Energy_Gap_ev 7.484

PM7_Global_Hardness_ev 3.742

PM7_Global_Softness_ev 0.2672367717797969

PM7_Chemical_Potential_ev -7.163

PM7_Electronigativity_ev 7.163

PM7_Back_Donation_Energy_ev -0.9355

PM7_Electrophilicity_ev 6.855768172100481

OPENEYE_Name benzyl ~{N}-allyl-~{N}-[1-[(3~{R})-3-[(3~{S})-1,1-dioxo-3,4-dihydro-2~{H}-1$l^{6},2,4-benzothiadiazin-3-yl]-3-phenyl-butyl]piperidin-1-ium-4-yl]carbamate

SMILES c1ccc(cc1)COC(=O)N(C2CC[NH+](CC2)CCC(c3ccccc3)(C4Nc5ccccc5S(=O)(=O)N4)C)CC=C

Canonical_SMILES C=CCN(C(=O)OCc1ccccc1)[C@@H]1CC[N@H+](CC1)CC[C@@]([C@H]1Nc2ccccc2S(=O)(=O)N1)(c1ccccc1)C

InChI 1/C33H40N4O4S/c1-3-21-37(32(38)41-25-26-12-6-4-7-13-26)28-18-22-36(23-19-28)24-20-33(2,27-14-8-5-9-15-27)31-34-29-16-10-11-17-30(29)42(39,40)35-31/h3-17,28,31,34-35H,1,18-25H2,2H3/p+1/fC33H41N4O4S/h36H/q+1

InChI_3D 1S/C33H40N4O4S/c1-3-21-37(32(38)41-25-26-12-6-4-7-13-26)28-18-22-36(23-19-28)24-20-33(2,27-14-8-5-9-15-27)31-34-29-16-10-11-17-30(29)42(39,40)35-31/h3-17,28,31,34-35H,1,18-25H2,2H3/p+1/t31-,33+/m0/s1

AuxInfo 1/1/N:19,28,20,1,2,3,4,5,6,7,8,9,10,11,12,13,14,22,23,31,30,24,25,32,29,15,16,26,17,18,27,21,33,34,35,36,37,38,39,40,41,42/E:(6,7)(8,9)(12,13)(14,15)(18,19)(22,23)(39,40)/F:m/E:m/CRV:42.6/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;d19;;;;s22;s23;s22s23;;;s15;s20;;s31;s16s27s28s31;s17s27;s27;s24s25s32;s21s26s30;d21;;;s21s29;s18s35d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s34;s35;s36;/rC:15.08,5.0899,0;5.845,-3.4082,0;14.0938,4.9242,0;15.7211,4.3224,0;6.6143,-2.7694,0;4.905,-3.0669,0;;0,1.0057,0;13.7451,3.9814,0;15.3724,3.3796,0;6.442,-1.779,0;4.7327,-2.0765,0;.868,-.4978,0;.868,1.5138,0;14.3827,3.2043,0;5.5002,-1.4276,0;1.736,-.0012,0;1.7374,1.0057,0;14.6198,-1.1481,0;13.6341,-1.3167,0;12.7033,1.1599,0;9.7648,-.5719,0;10.6386,.927,0;8.8964,-.0657,0;9.7701,1.4332,0;10.6315,-.073,0;3.4761,-.0036,0;5.0287,1.2817,0;14.0358,2.2664,0;12.9953,-.5473,0;6.1854,.4679,0;7.1706,.6394,0;5.2002,.2965,0;2.6026,-.5032,0;3.4774,1.0034,0;8.8946,.9395,0;12.3564,.222,0;12.0645,1.9293,0;1.9614,2.2761,0;3.2488,2.2763,0;13.689,1.3285,0;2.6052,1.5109,0;15.2534,5.5589,0;5.9307,-3.9008,0;13.7749,5.3093,0;16.2138,4.4074,0;7.0835,-2.9421,0;4.5217,-3.388,0;-.4327,-.2506,0;-.4338,1.2544,0;13.2521,3.8986,0;15.693,2.9959,0;6.8266,-1.4596,0;4.2627,-1.9059,0;.8677,-.9978,0;.8678,2.0138,0;14.7932,-.6791,0;14.9392,-1.5328,0;13.4607,-1.7856,0;10.0853,-.9557,0;9.4422,-.9539,0;10.812,1.396,0;11.1304,.8372,0;8.7243,-.5351,0;8.404,.0213,0;9.4519,1.8189,0;10.0939,1.8143,0;10.801,-.5434,0;3.6456,-.474,0;5.5213,1.3674,0;4.5361,1.1959,0;4.943,1.7743,0;13.5669,2.4398,0;14.5048,2.093,0;13.3799,-.2279,0;12.6106,-.8668,0;6.2711,-.0247,0;6.0996,.9605,0;7.0848,1.132,0;7.2563,.1468,0;2.6012,-1.0032,0;3.911,1.2524,0;8.7265,1.4104,0;

Duplicates CHEMBL104867_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104867_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104867_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104867_s0_p7.sdf

Formula	C₃₃H₄₁N₄O₄S
MW	589.77
InChIKey	MJDPZVNLAHDUND-HOODFWEXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	83
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.92
logP	7.0534
PSA	100.56
MR	177.483
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.0114
PM7_Total_Energy_ev	-6702.30942
PM7_Electronic_Energy_ev	-70035.73393
PM7_Dipole_Debye	13.53899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.905
PM7_LUMO_Energy_ev	-3.421
PM7_COSMO_Area_square_ang	587.06
PM7_COSMO_Volue_cubic_ang	724.24
PM7_Electron_Affinity_ev	3.421
PM7_Ionization_Energy_ev	10.905
PM7_Energy_Gap_ev	7.484
PM7_Global_Hardness_ev	3.742
PM7_Global_Softness_ev	0.2672367717797969
PM7_Chemical_Potential_ev	-7.163
PM7_Electronigativity_ev	7.163
PM7_Back_Donation_Energy_ev	-0.9355
PM7_Electrophilicity_ev	6.855768172100481
OPENEYE_Name	benzyl ~{N}-allyl-~{N}-[1-[(3~{R})-3-[(3~{S})-1,1-dioxo-3,4-dihydro-2~{H}-1$l^{6},2,4-benzothiadiazin-3-yl]-3-phenyl-butyl]piperidin-1-ium-4-yl]carbamate
SMILES	c1ccc(cc1)COC(=O)N(C2CC[NH+](CC2)CCC(c3ccccc3)(C4Nc5ccccc5S(=O)(=O)N4)C)CC=C
Canonical_SMILES	C=CCN(C(=O)OCc1ccccc1)[C@@H]1CC[N@H+](CC1)CC[C@@]([C@H]1Nc2ccccc2S(=O)(=O)N1)(c1ccccc1)C
InChI	1/C33H40N4O4S/c1-3-21-37(32(38)41-25-26-12-6-4-7-13-26)28-18-22-36(23-19-28)24-20-33(2,27-14-8-5-9-15-27)31-34-29-16-10-11-17-30(29)42(39,40)35-31/h3-17,28,31,34-35H,1,18-25H2,2H3/p+1/fC33H41N4O4S/h36H/q+1
InChI_3D	1S/C33H40N4O4S/c1-3-21-37(32(38)41-25-26-12-6-4-7-13-26)28-18-22-36(23-19-28)24-20-33(2,27-14-8-5-9-15-27)31-34-29-16-10-11-17-30(29)42(39,40)35-31/h3-17,28,31,34-35H,1,18-25H2,2H3/p+1/t31-,33+/m0/s1
AuxInfo	1/1/N:19,28,20,1,2,3,4,5,6,7,8,9,10,11,12,13,14,22,23,31,30,24,25,32,29,15,16,26,17,18,27,21,33,34,35,36,37,38,39,40,41,42/E:(6,7)(8,9)(12,13)(14,15)(18,19)(22,23)(39,40)/F:m/E:m/CRV:42.6/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;d19;;;;s22;s23;s22s23;;;s15;s20;;s31;s16s27s28s31;s17s27;s27;s24s25s32;s21s26s30;d21;;;s21s29;s18s35d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s34;s35;s36;/rC:15.08,5.0899,0;5.845,-3.4082,0;14.0938,4.9242,0;15.7211,4.3224,0;6.6143,-2.7694,0;4.905,-3.0669,0;;0,1.0057,0;13.7451,3.9814,0;15.3724,3.3796,0;6.442,-1.779,0;4.7327,-2.0765,0;.868,-.4978,0;.868,1.5138,0;14.3827,3.2043,0;5.5002,-1.4276,0;1.736,-.0012,0;1.7374,1.0057,0;14.6198,-1.1481,0;13.6341,-1.3167,0;12.7033,1.1599,0;9.7648,-.5719,0;10.6386,.927,0;8.8964,-.0657,0;9.7701,1.4332,0;10.6315,-.073,0;3.4761,-.0036,0;5.0287,1.2817,0;14.0358,2.2664,0;12.9953,-.5473,0;6.1854,.4679,0;7.1706,.6394,0;5.2002,.2965,0;2.6026,-.5032,0;3.4774,1.0034,0;8.8946,.9395,0;12.3564,.222,0;12.0645,1.9293,0;1.9614,2.2761,0;3.2488,2.2763,0;13.689,1.3285,0;2.6052,1.5109,0;15.2534,5.5589,0;5.9307,-3.9008,0;13.7749,5.3093,0;16.2138,4.4074,0;7.0835,-2.9421,0;4.5217,-3.388,0;-.4327,-.2506,0;-.4338,1.2544,0;13.2521,3.8986,0;15.693,2.9959,0;6.8266,-1.4596,0;4.2627,-1.9059,0;.8677,-.9978,0;.8678,2.0138,0;14.7932,-.6791,0;14.9392,-1.5328,0;13.4607,-1.7856,0;10.0853,-.9557,0;9.4422,-.9539,0;10.812,1.396,0;11.1304,.8372,0;8.7243,-.5351,0;8.404,.0213,0;9.4519,1.8189,0;10.0939,1.8143,0;10.801,-.5434,0;3.6456,-.474,0;5.5213,1.3674,0;4.5361,1.1959,0;4.943,1.7743,0;13.5669,2.4398,0;14.5048,2.093,0;13.3799,-.2279,0;12.6106,-.8668,0;6.2711,-.0247,0;6.0996,.9605,0;7.0848,1.132,0;7.2563,.1468,0;2.6012,-1.0032,0;3.911,1.2524,0;8.7265,1.4104,0;
Duplicates	CHEMBL104867_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104867_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104867_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104867_s0_p7.sdf