CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11758 (9461)

Formula C₄₁H₅₂N₄O₄S

MW 696.95

InChIKey PNDKCRDVVKJPKG-ZGQWZVPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 50

Number_Rings 5

Number_Bonds 106

Rotat_Bonds 16

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.02

logP 9.7454

PSA 104.9

MR 210.033

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.79009

PM7_Total_Energy_ev -7839.38586

PM7_Electronic_Energy_ev -86543.44945

PM7_Dipole_Debye 9.07755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.368

PM7_LUMO_Energy_ev -0.502

PM7_COSMO_Area_square_ang 730.46

PM7_COSMO_Volue_cubic_ang 887.73

PM7_Electron_Affinity_ev 0.502

PM7_Ionization_Energy_ev 8.368

PM7_Energy_Gap_ev 7.866

PM7_Global_Hardness_ev 3.933

PM7_Global_Softness_ev 0.25425883549453343

PM7_Chemical_Potential_ev -4.435

PM7_Electronigativity_ev 4.435

PM7_Back_Donation_Energy_ev -0.98325

PM7_Electrophilicity_ev 2.500537121789982

OPENEYE_Name (1~{R},5~{E})-8-[4-(2-butoxyethoxy)phenyl]-1-isobutyl-~{N}-[4-[(~{S})-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2~{H}-1-benzazocine-5-carboxamide

SMILES c1cc2c(cc1c3ccc(cc3)OCCOCCCC)C=C(CCCN2CC(C)C)C(=O)Nc4ccc(cc4)S(=O)Cc5cncn5CCC

Canonical_SMILES CCCCOCCOc1ccc(cc1)c1ccc2c(c1)C=C(CCCN2CC(C)C)C(=O)Nc1ccc(cc1)[S@@](=O)Cc1cncn1CCC

InChI 1/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/f/h43H

InChI_3D 1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/b34-26+/t50-/m0/s1

AuxInfo 1/1/N:28,29,30,31,33,34,35,26,25,2,3,1,5,6,7,8,9,10,4,36,27,38,40,39,11,22,12,37,32,13,41,14,15,23,16,18,21,19,20,17,24,42,45,44,43,46,47,49,48,50/E:(3,4)(10,11)(13,14)(15,16)(17,18)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;;d2;s3;d5;s6;;;;s2d3;s1d11s14;s11;s4d16;s5d6;s7d8;s9d10;d12;s16;w22;s23;s23;s25;s26;;;;;s21;s28;s29;s33;s34;;s35;;s39;s30s31s37;s12d13;s13s21s36;s17s27s37;s18s24;d24;;s19s39;s38s40;s20s32d47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s45;/rC:4.1983,1.0039,0;5.934,.0074,0;5.0722,-1.4985,0;3.3241,1.505,0;-.4477,-3.4776,0;1.1519,-4.1495,0;6.8064,-.4919,0;5.9446,-1.9978,0;-.837,-4.4044,0;.7626,-5.0763,0;3.3344,-.5063,0;-3.0842,-7.2595,0;-4.1964,-6.0791,0;5.0713,-.4984,0;4.2034,-.0017,0;2.4659,-.0106,0;2.4606,.995,0;.5447,-3.3549,0;6.8162,-1.497,0;-.2338,-5.2084,0;-2.6053,-6.3815,0;1.7456,-.7248,0;.7145,-.7146,0;.3272,-1.6366,0;;.0051,1.0107,0;.7248,1.7252,0;13.733,1.5291,0;-2.7232,-2.7041,0;1.8689,4.6483,0;3.1764,5.1873,0;-1.6132,-6.256,0;12.8688,1.0258,0;-2.9115,-3.6863,0;12.0047,.5226,0;-3.0997,-4.6684,0;2.4079,3.3408,0;11.1406,.0193,0;8.5482,-1.4905,0;9.4123,-.9872,0;2.7921,4.2641,0;-4.068,-7.0724,0;-3.288,-5.6505,0;1.7354,1.7252,0;.932,-2.4329,0;-.6649,-1.7621,0;-.0163,-6.9268,0;7.6841,-1.9938,0;10.2765,-.484,0;-.6211,-6.1304,0;4.6303,1.2557,0;5.9314,.5074,0;4.6398,-1.7495,0;3.3208,2.005,0;-.7496,-3.079,0;1.6478,-4.086,0;7.2377,-.239,0;5.945,-2.4978,0;-1.3333,-4.4657,0;1.0662,-5.4736,0;3.3363,-1.0063,0;-2.8704,-7.7115,0;-4.635,-5.8391,0;1.9337,-1.1881,0;-.2507,-.4326,0;-.4825,.131,0;-.4784,.8835,0;-.2431,1.4447,0;.2924,1.9762,0;.8548,2.208,0;13.4813,1.9612,0;13.9846,1.097,0;14.165,1.7807,0;-2.2322,-2.7983,0;-3.2143,-2.61,0;-2.6291,-2.2131,0;1.6768,4.1867,0;2.0611,5.1099,0;1.4073,4.8405,0;2.7148,5.3794,0;3.638,4.9951,0;3.3685,5.6489,0;-1.5504,-6.752,0;-1.676,-5.7599,0;13.1205,.5938,0;12.6172,1.4579,0;-3.4025,-3.5921,0;-2.4204,-3.7804,0;12.2563,.0905,0;11.7531,.9546,0;-3.5908,-4.5742,0;-2.6087,-4.7625,0;1.9463,3.533,0;2.8695,3.1487,0;11.3922,-.4128,0;10.8889,.4514,0;8.7998,-1.9226,0;8.2966,-1.0584,0;9.1607,-.5552,0;9.664,-1.4193,0;3.2538,4.0719,0;1.4281,-2.3701,0;

Duplicates DB11758

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11758.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11758.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11758.sdf

Formula	C₄₁H₅₂N₄O₄S
MW	696.95
InChIKey	PNDKCRDVVKJPKG-ZGQWZVPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	50
Number_Rings	5
Number_Bonds	106
Rotat_Bonds	16
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.02
logP	9.7454
PSA	104.9
MR	210.033
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.79009
PM7_Total_Energy_ev	-7839.38586
PM7_Electronic_Energy_ev	-86543.44945
PM7_Dipole_Debye	9.07755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.368
PM7_LUMO_Energy_ev	-0.502
PM7_COSMO_Area_square_ang	730.46
PM7_COSMO_Volue_cubic_ang	887.73
PM7_Electron_Affinity_ev	0.502
PM7_Ionization_Energy_ev	8.368
PM7_Energy_Gap_ev	7.866
PM7_Global_Hardness_ev	3.933
PM7_Global_Softness_ev	0.25425883549453343
PM7_Chemical_Potential_ev	-4.435
PM7_Electronigativity_ev	4.435
PM7_Back_Donation_Energy_ev	-0.98325
PM7_Electrophilicity_ev	2.500537121789982
OPENEYE_Name	(1~{R},5~{E})-8-[4-(2-butoxyethoxy)phenyl]-1-isobutyl-~{N}-[4-[(~{S})-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2~{H}-1-benzazocine-5-carboxamide
SMILES	c1cc2c(cc1c3ccc(cc3)OCCOCCCC)C=C(CCCN2CC(C)C)C(=O)Nc4ccc(cc4)S(=O)Cc5cncn5CCC
Canonical_SMILES	CCCCOCCOc1ccc(cc1)c1ccc2c(c1)C=C(CCCN2CC(C)C)C(=O)Nc1ccc(cc1)[S@@](=O)Cc1cncn1CCC
InChI	1/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/f/h43H
InChI_3D	1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/b34-26+/t50-/m0/s1
AuxInfo	1/1/N:28,29,30,31,33,34,35,26,25,2,3,1,5,6,7,8,9,10,4,36,27,38,40,39,11,22,12,37,32,13,41,14,15,23,16,18,21,19,20,17,24,42,45,44,43,46,47,49,48,50/E:(3,4)(10,11)(13,14)(15,16)(17,18)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;;d2;s3;d5;s6;;;;s2d3;s1d11s14;s11;s4d16;s5d6;s7d8;s9d10;d12;s16;w22;s23;s23;s25;s26;;;;;s21;s28;s29;s33;s34;;s35;;s39;s30s31s37;s12d13;s13s21s36;s17s27s37;s18s24;d24;;s19s39;s38s40;s20s32d47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s45;/rC:4.1983,1.0039,0;5.934,.0074,0;5.0722,-1.4985,0;3.3241,1.505,0;-.4477,-3.4776,0;1.1519,-4.1495,0;6.8064,-.4919,0;5.9446,-1.9978,0;-.837,-4.4044,0;.7626,-5.0763,0;3.3344,-.5063,0;-3.0842,-7.2595,0;-4.1964,-6.0791,0;5.0713,-.4984,0;4.2034,-.0017,0;2.4659,-.0106,0;2.4606,.995,0;.5447,-3.3549,0;6.8162,-1.497,0;-.2338,-5.2084,0;-2.6053,-6.3815,0;1.7456,-.7248,0;.7145,-.7146,0;.3272,-1.6366,0;;.0051,1.0107,0;.7248,1.7252,0;13.733,1.5291,0;-2.7232,-2.7041,0;1.8689,4.6483,0;3.1764,5.1873,0;-1.6132,-6.256,0;12.8688,1.0258,0;-2.9115,-3.6863,0;12.0047,.5226,0;-3.0997,-4.6684,0;2.4079,3.3408,0;11.1406,.0193,0;8.5482,-1.4905,0;9.4123,-.9872,0;2.7921,4.2641,0;-4.068,-7.0724,0;-3.288,-5.6505,0;1.7354,1.7252,0;.932,-2.4329,0;-.6649,-1.7621,0;-.0163,-6.9268,0;7.6841,-1.9938,0;10.2765,-.484,0;-.6211,-6.1304,0;4.6303,1.2557,0;5.9314,.5074,0;4.6398,-1.7495,0;3.3208,2.005,0;-.7496,-3.079,0;1.6478,-4.086,0;7.2377,-.239,0;5.945,-2.4978,0;-1.3333,-4.4657,0;1.0662,-5.4736,0;3.3363,-1.0063,0;-2.8704,-7.7115,0;-4.635,-5.8391,0;1.9337,-1.1881,0;-.2507,-.4326,0;-.4825,.131,0;-.4784,.8835,0;-.2431,1.4447,0;.2924,1.9762,0;.8548,2.208,0;13.4813,1.9612,0;13.9846,1.097,0;14.165,1.7807,0;-2.2322,-2.7983,0;-3.2143,-2.61,0;-2.6291,-2.2131,0;1.6768,4.1867,0;2.0611,5.1099,0;1.4073,4.8405,0;2.7148,5.3794,0;3.638,4.9951,0;3.3685,5.6489,0;-1.5504,-6.752,0;-1.676,-5.7599,0;13.1205,.5938,0;12.6172,1.4579,0;-3.4025,-3.5921,0;-2.4204,-3.7804,0;12.2563,.0905,0;11.7531,.9546,0;-3.5908,-4.5742,0;-2.6087,-4.7625,0;1.9463,3.533,0;2.8695,3.1487,0;11.3922,-.4128,0;10.8889,.4514,0;8.7998,-1.9226,0;8.2966,-1.0584,0;9.1607,-.5552,0;9.664,-1.4193,0;3.2538,4.0719,0;1.4281,-2.3701,0;
Duplicates	DB11758
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11758.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11758.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11758.sdf