CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104867_s0_p0 (5064)

Formula C₃₃H₄₀N₄O₄S

MW 588.76

InChIKey MJDPZVNLAHDUND-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.92

logP 6.8392

PSA 99.36

MR 176.52

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.67387

PM7_Total_Energy_ev -6694.68596

PM7_Electronic_Energy_ev -68998.89394

PM7_Dipole_Debye 8.93175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.629

PM7_LUMO_Energy_ev -0.35

PM7_COSMO_Area_square_ang 582.93

PM7_COSMO_Volue_cubic_ang 714.24

PM7_Electron_Affinity_ev 0.35

PM7_Ionization_Energy_ev 8.629

PM7_Energy_Gap_ev 8.279

PM7_Global_Hardness_ev 4.1395

PM7_Global_Softness_ev 0.24157506945283247

PM7_Chemical_Potential_ev -4.4895

PM7_Electronigativity_ev 4.4895

PM7_Back_Donation_Energy_ev -1.034875

PM7_Electrophilicity_ev 2.434546473003986

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]-4-piperidyl]carbamate

SMILES c1ccc(cc1)COC(=O)N(C2CCN(CC2)CCC(c3ccccc3)(C4Nc5ccccc5S(=O)(=O)N4)C)CC=C

Canonical_SMILES C=CCN(C(=O)OCc1ccccc1)[C@@H]1CCN(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

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/t31-,33+/m0/s1

AuxInfo 1/0/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)/CRV:42.6/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:10.2121,7.9702,0;5.845,-3.4082,0;9.5646,7.2081,0;11.1969,7.7963,0;6.6143,-2.7694,0;4.905,-3.0669,0;;0,1.0057,0;9.9054,6.2624,0;11.5377,6.8506,0;6.442,-1.779,0;4.7327,-2.0765,0;.868,-.4978,0;.868,1.5138,0;10.8937,6.0789,0;5.5002,-1.4276,0;1.736,-.0012,0;1.7374,1.0057,0;13.573,1.1982,0;13.234,2.139,0;10.9265,3.4334,0;9.795,.2156,0;9.4975,1.9249,0;8.8047,.0433,0;8.5072,1.7526,0;10.1364,1.1556,0;3.4761,-.0036,0;5.0287,1.2817,0;11.2327,5.1381,0;12.2498,2.3158,0;6.1854,.4679,0;7.1706,.6394,0;5.2002,.2965,0;2.6026,-.5032,0;3.4774,1.0034,0;8.1558,.8109,0;11.2655,2.4926,0;9.9422,3.6101,0;1.9614,2.2761,0;3.2488,2.2763,0;11.5717,4.1973,0;2.6052,1.5109,0;10.0426,8.4406,0;5.9307,-3.9008,0;9.0726,7.2972,0;11.5189,8.1788,0;7.0835,-2.9421,0;4.5217,-3.388,0;-.4327,-.2506,0;-.4338,1.2544,0;9.5817,5.8814,0;12.03,6.7637,0;6.8266,-1.4596,0;4.2627,-1.9059,0;.8677,-.9978,0;.8678,2.0138,0;14.0652,1.1098,0;13.2504,.8162,0;13.5566,2.521,0;10.2874,.1287,0;9.7944,-.2844,0;9.328,2.3953,0;9.9315,2.1731,0;8.9756,-.4266,0;8.3721,-.2075,0;8.0153,1.8424,0;8.5093,2.2526,0;10.5691,.905,0;3.6456,-.474,0;5.5213,1.3674,0;4.5361,1.1959,0;4.943,1.7743,0;10.7623,4.9686,0;11.7031,5.3076,0;12.3382,2.8079,0;12.1614,1.8237,0;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;

Duplicates CHEMBL104867_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104867_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104867_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104867_s0_p0.sdf

Formula	C₃₃H₄₀N₄O₄S
MW	588.76
InChIKey	MJDPZVNLAHDUND-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.92
logP	6.8392
PSA	99.36
MR	176.52
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.67387
PM7_Total_Energy_ev	-6694.68596
PM7_Electronic_Energy_ev	-68998.89394
PM7_Dipole_Debye	8.93175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.629
PM7_LUMO_Energy_ev	-0.35
PM7_COSMO_Area_square_ang	582.93
PM7_COSMO_Volue_cubic_ang	714.24
PM7_Electron_Affinity_ev	0.35
PM7_Ionization_Energy_ev	8.629
PM7_Energy_Gap_ev	8.279
PM7_Global_Hardness_ev	4.1395
PM7_Global_Softness_ev	0.24157506945283247
PM7_Chemical_Potential_ev	-4.4895
PM7_Electronigativity_ev	4.4895
PM7_Back_Donation_Energy_ev	-1.034875
PM7_Electrophilicity_ev	2.434546473003986
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]-4-piperidyl]carbamate
SMILES	c1ccc(cc1)COC(=O)N(C2CCN(CC2)CCC(c3ccccc3)(C4Nc5ccccc5S(=O)(=O)N4)C)CC=C
Canonical_SMILES	C=CCN(C(=O)OCc1ccccc1)[C@@H]1CCN(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
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/t31-,33+/m0/s1
AuxInfo	1/0/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)/CRV:42.6/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:10.2121,7.9702,0;5.845,-3.4082,0;9.5646,7.2081,0;11.1969,7.7963,0;6.6143,-2.7694,0;4.905,-3.0669,0;;0,1.0057,0;9.9054,6.2624,0;11.5377,6.8506,0;6.442,-1.779,0;4.7327,-2.0765,0;.868,-.4978,0;.868,1.5138,0;10.8937,6.0789,0;5.5002,-1.4276,0;1.736,-.0012,0;1.7374,1.0057,0;13.573,1.1982,0;13.234,2.139,0;10.9265,3.4334,0;9.795,.2156,0;9.4975,1.9249,0;8.8047,.0433,0;8.5072,1.7526,0;10.1364,1.1556,0;3.4761,-.0036,0;5.0287,1.2817,0;11.2327,5.1381,0;12.2498,2.3158,0;6.1854,.4679,0;7.1706,.6394,0;5.2002,.2965,0;2.6026,-.5032,0;3.4774,1.0034,0;8.1558,.8109,0;11.2655,2.4926,0;9.9422,3.6101,0;1.9614,2.2761,0;3.2488,2.2763,0;11.5717,4.1973,0;2.6052,1.5109,0;10.0426,8.4406,0;5.9307,-3.9008,0;9.0726,7.2972,0;11.5189,8.1788,0;7.0835,-2.9421,0;4.5217,-3.388,0;-.4327,-.2506,0;-.4338,1.2544,0;9.5817,5.8814,0;12.03,6.7637,0;6.8266,-1.4596,0;4.2627,-1.9059,0;.8677,-.9978,0;.8678,2.0138,0;14.0652,1.1098,0;13.2504,.8162,0;13.5566,2.521,0;10.2874,.1287,0;9.7944,-.2844,0;9.328,2.3953,0;9.9315,2.1731,0;8.9756,-.4266,0;8.3721,-.2075,0;8.0153,1.8424,0;8.5093,2.2526,0;10.5691,.905,0;3.6456,-.474,0;5.5213,1.3674,0;4.5361,1.1959,0;4.943,1.7743,0;10.7623,4.9686,0;11.7031,5.3076,0;12.3382,2.8079,0;12.1614,1.8237,0;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;
Duplicates	CHEMBL104867_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104867_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104867_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104867_s0_p0.sdf