CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12678_p0 (10459)

Formula C₄₃H₅₀N₈O₅S

MW 790.98

InChIKey KUBPNVYPKPWGRJ-KMOYFOOZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 57

Number_Rings 7

Number_Bonds 113

Rotat_Bonds 19

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 13

HB_Donor 8

HB_Acceptor 5

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 2.59

logP 5.5097

PSA 227.58

MR 227.919

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.12759

PM7_Total_Energy_ev -9100.57483

PM7_Electronic_Energy_ev -118308.86878

PM7_Dipole_Debye 7.42378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.405

PM7_LUMO_Energy_ev -0.626

PM7_COSMO_Area_square_ang 677.48

PM7_COSMO_Volue_cubic_ang 968.66

PM7_Electron_Affinity_ev 0.626

PM7_Ionization_Energy_ev 8.405

PM7_Energy_Gap_ev 7.779

PM7_Global_Hardness_ev 3.8895

PM7_Global_Softness_ev 0.2571024553284484

PM7_Chemical_Potential_ev -4.5155

PM7_Electronigativity_ev 4.5155

PM7_Back_Donation_Energy_ev -0.972375

PM7_Electrophilicity_ev 2.6211261408921454

OPENEYE_Name 4-[[(2~{S})-2-[[(2~{R})-2-[[(2~{R})-3-(benzothiophen-3-yl)-2-(piperidine-4-carbonylamino)propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]piperidine-4-carboxamide

SMILES c1ccc(cc1)CC(C(=O)NC2(CCNCC2)C(=O)N)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C(Cc5csc6c5cccc6)NC(=O)C7CCNCC7

Canonical_SMILES O=C([C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](Cc1csc2c1cccc2)NC(=O)C1CCNCC1)N[C@H](C(=O)NC1(CCNCC1)C(=O)N)Cc1ccccc1

InChI 1/C43H50N8O5S/c44-42(56)43(16-20-46-21-17-43)51-41(55)34(22-27-8-2-1-3-9-27)49-39(53)35(23-29-25-47-33-12-6-4-10-31(29)33)50-40(54)36(48-38(52)28-14-18-45-19-15-28)24-30-26-57-37-13-7-5-11-32(30)37/h1-13,25-26,28,34-36,45-47H,14-24H2,(H2,44,56)(H,48,52)(H,49,53)(H,50,54)(H,51,55)/f/h48-51H,44H2

InChI_3D 1S/C43H50N8O5S/c44-42(56)43(16-20-46-21-17-43)51-41(55)34(22-27-8-2-1-3-9-27)49-39(53)35(23-29-25-47-33-12-6-4-10-31(29)33)50-40(54)36(48-38(52)28-14-18-45-19-15-28)24-30-26-57-37-13-7-5-11-32(30)37/h1-13,25-26,28,34-36,45-47H,14-24H2,(H2,44,56)(H,48,52)(H,49,53)(H,50,54)(H,51,55)/t34-,35+,36+/m0/s1

AuxInfo 1/1/N:1,4,5,2,3,6,7,10,11,8,9,12,13,28,29,30,31,32,33,34,35,38,39,40,14,15,18,36,19,20,16,17,21,41,42,43,22,23,26,27,25,24,37,47,45,46,44,48,50,51,49,52,55,56,54,53,57/E:(2,3)(8,9)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;s2;s3;s4;d5;s6;s7;;;d8;d9;d10s11;d14s16;d15s17;d12s16;d13s17;;;;;;;;;;s28;s29;s30;s31;s23s28s29;s24s30s31;s18;s19;s20;s25s38;s26s39;s27s40;s14s21;s32s33;s34s35;s24;s23s43;s25s37;s26s41;s27s42;d23;d24;d25;d26;d27;s15s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s47;s47;s48;s49;s50;s51;/rC:-2.452,-4.7348,0;;8.9653,-3.5465,0;-1.7108,-5.4061,0;-2.2469,-3.756,0;0,1.0058,0;8.9653,-4.5523,0;.868,-.4978,0;8.0973,-3.0487,0;-.7548,-5.0956,0;-1.2909,-3.4455,0;.868,1.5138,0;8.0973,-5.0603,0;3.2858,.5023,0;5.6795,-4.0488,0;1.736,-.0012,0;7.2293,-3.5453,0;-.54,-4.1137,0;2.6938,-.3125,0;6.2715,-3.234,0;1.736,1.0058,0;7.2293,-4.5523,0;6.0138,.3623,0;-.1196,-8.1227,0;1.7423,-5.4751,0;2.5924,-3.2369,0;4.7025,-1.6408,0;4.8544,2.8124,0;6.4636,2.1639,0;2.496,-7.4114,0;1.575,-8.8819,0;5.2301,3.7447,0;6.8393,3.0963,0;3.3479,-7.945,0;2.427,-9.4154,0;5.4731,2.0267,0;1.6139,-7.8826,0;1.1244,-3.573,0;3.2345,-1.9769,0;5.9625,-2.2829,0;1.4334,-4.524,0;3.5435,-2.9279,0;5.6536,-1.3319,0;2.6938,1.3169,0;6.2245,3.8914,0;3.3177,-8.9497,0;-.496,-9.0491,0;5.3446,-.3808,0;1.0732,-6.2182,0;2.3844,-4.2151,0;4.4945,-2.619,0;6.9919,.1544,0;-.7337,-7.3335,0;2.7205,-5.6831,0;1.8493,-2.5678,0;3.9594,-.9717,0;6.2715,-4.8634,0;-2.9276,-4.8893,0;-.4327,-.2506,0;9.398,-3.2959,0;-1.8155,-5.8951,0;-2.6189,-3.422,0;-.4337,1.2545,0;9.3991,-4.801,0;.8677,-.9978,0;8.0976,-2.5487,0;-.3842,-5.4312,0;-1.1883,-2.9561,0;.868,2.0138,0;8.0973,-5.5603,0;3.7858,.5023,0;5.1795,-4.0488,0;4.5209,2.4398,0;4.4299,3.0765,0;6.9527,2.0599,0;6.4457,1.6642,0;2.1878,-7.0177,0;2.8305,-7.0399,0;1.3868,-9.3451,0;1.0863,-8.7765,0;4.7407,3.8473,0;5.2451,4.2445,0;7.175,3.4668,0;7.2631,2.8308,0;3.5347,-7.4812,0;3.8372,-8.0475,0;2.7328,-9.8109,0;2.0913,-9.786,0;5.032,1.7911,0;1.5999,-3.4185,0;.9699,-3.0974,0;2.759,-2.1314,0;3.71,-1.8224,0;5.487,-2.4374,0;6.4381,-2.1285,0;.9578,-4.6785,0;3.698,-3.4035,0;6.1291,-1.1774,0;2.8483,1.7924,0;6.4113,4.3552,0;3.7415,-9.2151,0;-.189,-9.4438,0;-.9913,-9.1177,0;4.8555,-.2768,0;.5841,-6.1142,0;2.756,-4.5496,0;4.8661,-2.9536,0;

Duplicates DB12678_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12678_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12678_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12678_p0.sdf

Formula	C₄₃H₅₀N₈O₅S
MW	790.98
InChIKey	KUBPNVYPKPWGRJ-KMOYFOOZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	57
Number_Rings	7
Number_Bonds	113
Rotat_Bonds	19
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	13
HB_Donor	8
HB_Acceptor	5
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	2.59
logP	5.5097
PSA	227.58
MR	227.919
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.12759
PM7_Total_Energy_ev	-9100.57483
PM7_Electronic_Energy_ev	-118308.86878
PM7_Dipole_Debye	7.42378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.405
PM7_LUMO_Energy_ev	-0.626
PM7_COSMO_Area_square_ang	677.48
PM7_COSMO_Volue_cubic_ang	968.66
PM7_Electron_Affinity_ev	0.626
PM7_Ionization_Energy_ev	8.405
PM7_Energy_Gap_ev	7.779
PM7_Global_Hardness_ev	3.8895
PM7_Global_Softness_ev	0.2571024553284484
PM7_Chemical_Potential_ev	-4.5155
PM7_Electronigativity_ev	4.5155
PM7_Back_Donation_Energy_ev	-0.972375
PM7_Electrophilicity_ev	2.6211261408921454
OPENEYE_Name	4-[[(2~{S})-2-[[(2~{R})-2-[[(2~{R})-3-(benzothiophen-3-yl)-2-(piperidine-4-carbonylamino)propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]piperidine-4-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)NC2(CCNCC2)C(=O)N)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C(Cc5csc6c5cccc6)NC(=O)C7CCNCC7
Canonical_SMILES	O=C([C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](Cc1csc2c1cccc2)NC(=O)C1CCNCC1)N[C@H](C(=O)NC1(CCNCC1)C(=O)N)Cc1ccccc1
InChI	1/C43H50N8O5S/c44-42(56)43(16-20-46-21-17-43)51-41(55)34(22-27-8-2-1-3-9-27)49-39(53)35(23-29-25-47-33-12-6-4-10-31(29)33)50-40(54)36(48-38(52)28-14-18-45-19-15-28)24-30-26-57-37-13-7-5-11-32(30)37/h1-13,25-26,28,34-36,45-47H,14-24H2,(H2,44,56)(H,48,52)(H,49,53)(H,50,54)(H,51,55)/f/h48-51H,44H2
InChI_3D	1S/C43H50N8O5S/c44-42(56)43(16-20-46-21-17-43)51-41(55)34(22-27-8-2-1-3-9-27)49-39(53)35(23-29-25-47-33-12-6-4-10-31(29)33)50-40(54)36(48-38(52)28-14-18-45-19-15-28)24-30-26-57-37-13-7-5-11-32(30)37/h1-13,25-26,28,34-36,45-47H,14-24H2,(H2,44,56)(H,48,52)(H,49,53)(H,50,54)(H,51,55)/t34-,35+,36+/m0/s1
AuxInfo	1/1/N:1,4,5,2,3,6,7,10,11,8,9,12,13,28,29,30,31,32,33,34,35,38,39,40,14,15,18,36,19,20,16,17,21,41,42,43,22,23,26,27,25,24,37,47,45,46,44,48,50,51,49,52,55,56,54,53,57/E:(2,3)(8,9)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;s2;s3;s4;d5;s6;s7;;;d8;d9;d10s11;d14s16;d15s17;d12s16;d13s17;;;;;;;;;;s28;s29;s30;s31;s23s28s29;s24s30s31;s18;s19;s20;s25s38;s26s39;s27s40;s14s21;s32s33;s34s35;s24;s23s43;s25s37;s26s41;s27s42;d23;d24;d25;d26;d27;s15s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s47;s47;s48;s49;s50;s51;/rC:-2.452,-4.7348,0;;8.9653,-3.5465,0;-1.7108,-5.4061,0;-2.2469,-3.756,0;0,1.0058,0;8.9653,-4.5523,0;.868,-.4978,0;8.0973,-3.0487,0;-.7548,-5.0956,0;-1.2909,-3.4455,0;.868,1.5138,0;8.0973,-5.0603,0;3.2858,.5023,0;5.6795,-4.0488,0;1.736,-.0012,0;7.2293,-3.5453,0;-.54,-4.1137,0;2.6938,-.3125,0;6.2715,-3.234,0;1.736,1.0058,0;7.2293,-4.5523,0;6.0138,.3623,0;-.1196,-8.1227,0;1.7423,-5.4751,0;2.5924,-3.2369,0;4.7025,-1.6408,0;4.8544,2.8124,0;6.4636,2.1639,0;2.496,-7.4114,0;1.575,-8.8819,0;5.2301,3.7447,0;6.8393,3.0963,0;3.3479,-7.945,0;2.427,-9.4154,0;5.4731,2.0267,0;1.6139,-7.8826,0;1.1244,-3.573,0;3.2345,-1.9769,0;5.9625,-2.2829,0;1.4334,-4.524,0;3.5435,-2.9279,0;5.6536,-1.3319,0;2.6938,1.3169,0;6.2245,3.8914,0;3.3177,-8.9497,0;-.496,-9.0491,0;5.3446,-.3808,0;1.0732,-6.2182,0;2.3844,-4.2151,0;4.4945,-2.619,0;6.9919,.1544,0;-.7337,-7.3335,0;2.7205,-5.6831,0;1.8493,-2.5678,0;3.9594,-.9717,0;6.2715,-4.8634,0;-2.9276,-4.8893,0;-.4327,-.2506,0;9.398,-3.2959,0;-1.8155,-5.8951,0;-2.6189,-3.422,0;-.4337,1.2545,0;9.3991,-4.801,0;.8677,-.9978,0;8.0976,-2.5487,0;-.3842,-5.4312,0;-1.1883,-2.9561,0;.868,2.0138,0;8.0973,-5.5603,0;3.7858,.5023,0;5.1795,-4.0488,0;4.5209,2.4398,0;4.4299,3.0765,0;6.9527,2.0599,0;6.4457,1.6642,0;2.1878,-7.0177,0;2.8305,-7.0399,0;1.3868,-9.3451,0;1.0863,-8.7765,0;4.7407,3.8473,0;5.2451,4.2445,0;7.175,3.4668,0;7.2631,2.8308,0;3.5347,-7.4812,0;3.8372,-8.0475,0;2.7328,-9.8109,0;2.0913,-9.786,0;5.032,1.7911,0;1.5999,-3.4185,0;.9699,-3.0974,0;2.759,-2.1314,0;3.71,-1.8224,0;5.487,-2.4374,0;6.4381,-2.1285,0;.9578,-4.6785,0;3.698,-3.4035,0;6.1291,-1.1774,0;2.8483,1.7924,0;6.4113,4.3552,0;3.7415,-9.2151,0;-.189,-9.4438,0;-.9913,-9.1177,0;4.8555,-.2768,0;.5841,-6.1142,0;2.756,-4.5496,0;4.8661,-2.9536,0;
Duplicates	DB12678_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12678_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12678_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12678_p0.sdf