CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05521 (5485)

Formula C₃₆H₅₃N₇O₆

MW 679.86

InChIKey BBAWEDCPNXPBQM-GYUVPDKPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 106

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 13

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.65

logP 3.9474

PSA 179.56

MR 186.738

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.91381

PM7_Total_Energy_ev -8214.04591

PM7_Electronic_Energy_ev -100610.76603

PM7_Dipole_Debye 5.7727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.198

PM7_LUMO_Energy_ev -1.554

PM7_COSMO_Area_square_ang 638.05

PM7_COSMO_Volue_cubic_ang 841.39

PM7_Electron_Affinity_ev 1.554

PM7_Ionization_Energy_ev 9.198

PM7_Energy_Gap_ev 7.644

PM7_Global_Hardness_ev 3.822

PM7_Global_Softness_ev 0.2616431187859759

PM7_Chemical_Potential_ev -5.376

PM7_Electronigativity_ev 5.376

PM7_Back_Donation_Energy_ev -0.9555

PM7_Electrophilicity_ev 3.780923076923077

OPENEYE_Name (3~{S},3~{a}~{S},6~{a}~{R})-2-[(2~{S})-2-[[(2~{S})-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[2-(cyclopropylamino)-2-oxo-acetyl]butyl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide

SMILES c1cnc(cn1)C(=O)NC(C(=O)NC(C(=O)N2CC3CCCC3C2C(=O)NC(C(=O)C(=O)NC4CC4)CCC)C(C)(C)C)C5CCCCC5

Canonical_SMILES CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C1CCCCC1)NC(=O)c1nccnc1

InChI 1/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/f/h39-42H

InChI_3D 1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1

AuxInfo 1/1/N:27,28,29,30,31,11,12,13,14,32,17,18,15,16,19,20,1,2,3,21,25,23,26,24,33,4,35,22,6,34,5,10,8,7,9,36,37,38,41,42,40,43,39,45,44,49,47,46,48/E:(2,3,4)(7,8)(11,12)(15,16)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;;s6;;;;;s11;s11;;s14;s14;s12;s13;;s19;;s8;s15s21;s16s22s23;s17s18;s19s20;;;;;s27;s31;s6s32;s9;s10s25;s28s29s30s34;s1d3;s2d4;s9s21s22;s5s35;s7s26;s8s33;s10s34;d5;d6;d7;d8;d9;d10;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s34;s35;s40;s41;s42;s43;/rC:10.0905,2.2823,0;9.0854,2.2903,0;10.0767,.5476,0;9.0716,.5556,0;8.5672,-.3079,0;2.6333,-2.3324,0;1.6333,-2.3273,0;4.0025,-1.7054,0;4.8366,-.0211,0;6.1994,-.6619,0;6.9014,-4.0107,0;7.6714,-3.3725,0;5.9618,-3.6685,0;;.5916,.8063,0;.5841,-.8118,0;7.4999,-2.3821,0;5.7903,-2.6781,0;-.0508,-4.1714,0;-.8138,-3.525,0;2.4997,.8042,0;2.4914,-.8227,0;1.5412,.4929,0;1.5367,-.5072,0;6.5585,-2.0298,0;.1289,-3.1858,0;4.6157,-5.8066,0;6.3497,2.5694,0;6.7088,1.2015,0;4.9819,2.2103,0;4.1201,-4.9381,0;3.6245,-4.0695,0;3.1289,-3.201,0;5.341,.8424,0;7.0629,-1.1663,0;5.8453,1.7059,0;10.5812,1.411,0;8.571,1.427,0;3.0866,-.0122,0;7.5672,-.3028,0;1.1289,-3.1908,0;3.9974,-2.7054,0;6.2044,.338,0;9.0628,-1.1764,0;3.1377,-1.4689,0;1.1377,-1.4588,0;4.871,-1.2098,0;5.3322,-.8896,0;5.3308,-1.1576,0;10.3445,2.713,0;8.8401,2.726,0;10.3238,.1129,0;6.6505,-4.4432,0;7.2832,-4.3337,0;7.9192,-3.8068,0;8.1419,-3.2034,0;5.4618,-3.6675,0;5.8744,-4.1608,0;-.3731,-.3328,0;-.37,.3363,0;.1598,1.0583,0;.7971,1.2621,0;.7853,-1.2695,0;.1499,-1.0598,0;7.9999,-2.3846,0;7.5902,-1.8903,0;5.5399,-2.2453,0;5.3203,-2.8485,0;-.303,-4.6031,0;.4181,-4.345,0;-1.0621,-3.091,0;-1.1982,-3.8447,0;2.2971,1.2613,0;2.9336,1.0527,0;2.2857,-1.2784,0;1.945,.1981,0;1.1335,-.2115,0;6.1758,-1.708,0;.0442,-2.693,0;4.1814,-6.0544,0;5.05,-5.5588,0;4.8635,-6.2409,0;5.918,2.8216,0;6.7815,2.3172,0;6.6019,3.0011,0;6.4566,.7698,0;6.961,1.6333,0;7.1406,.9493,0;5.234,2.642,0;4.5501,2.4625,0;4.7297,1.7785,0;4.5544,-4.6903,0;3.6858,-5.1859,0;3.1902,-4.3173,0;4.0587,-3.8217,0;2.6946,-3.4488,0;4.9092,1.0946,0;7.4946,-1.4185,0;7.3194,.1314,0;1.3767,-3.6251,0;4.4292,-2.9576,0;6.6387,.5858,0;

Duplicates DB05521

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05521.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05521.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05521.sdf

Formula	C₃₆H₅₃N₇O₆
MW	679.86
InChIKey	BBAWEDCPNXPBQM-GYUVPDKPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	106
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	13
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.65
logP	3.9474
PSA	179.56
MR	186.738
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.91381
PM7_Total_Energy_ev	-8214.04591
PM7_Electronic_Energy_ev	-100610.76603
PM7_Dipole_Debye	5.7727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.198
PM7_LUMO_Energy_ev	-1.554
PM7_COSMO_Area_square_ang	638.05
PM7_COSMO_Volue_cubic_ang	841.39
PM7_Electron_Affinity_ev	1.554
PM7_Ionization_Energy_ev	9.198
PM7_Energy_Gap_ev	7.644
PM7_Global_Hardness_ev	3.822
PM7_Global_Softness_ev	0.2616431187859759
PM7_Chemical_Potential_ev	-5.376
PM7_Electronigativity_ev	5.376
PM7_Back_Donation_Energy_ev	-0.9555
PM7_Electrophilicity_ev	3.780923076923077
OPENEYE_Name	(3~{S},3~{a}~{S},6~{a}~{R})-2-[(2~{S})-2-[[(2~{S})-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[2-(cyclopropylamino)-2-oxo-acetyl]butyl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide
SMILES	c1cnc(cn1)C(=O)NC(C(=O)NC(C(=O)N2CC3CCCC3C2C(=O)NC(C(=O)C(=O)NC4CC4)CCC)C(C)(C)C)C5CCCCC5
Canonical_SMILES	CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C1CCCCC1)NC(=O)c1nccnc1
InChI	1/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/f/h39-42H
InChI_3D	1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1
AuxInfo	1/1/N:27,28,29,30,31,11,12,13,14,32,17,18,15,16,19,20,1,2,3,21,25,23,26,24,33,4,35,22,6,34,5,10,8,7,9,36,37,38,41,42,40,43,39,45,44,49,47,46,48/E:(2,3,4)(7,8)(11,12)(15,16)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;;s6;;;;;s11;s11;;s14;s14;s12;s13;;s19;;s8;s15s21;s16s22s23;s17s18;s19s20;;;;;s27;s31;s6s32;s9;s10s25;s28s29s30s34;s1d3;s2d4;s9s21s22;s5s35;s7s26;s8s33;s10s34;d5;d6;d7;d8;d9;d10;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s34;s35;s40;s41;s42;s43;/rC:10.0905,2.2823,0;9.0854,2.2903,0;10.0767,.5476,0;9.0716,.5556,0;8.5672,-.3079,0;2.6333,-2.3324,0;1.6333,-2.3273,0;4.0025,-1.7054,0;4.8366,-.0211,0;6.1994,-.6619,0;6.9014,-4.0107,0;7.6714,-3.3725,0;5.9618,-3.6685,0;;.5916,.8063,0;.5841,-.8118,0;7.4999,-2.3821,0;5.7903,-2.6781,0;-.0508,-4.1714,0;-.8138,-3.525,0;2.4997,.8042,0;2.4914,-.8227,0;1.5412,.4929,0;1.5367,-.5072,0;6.5585,-2.0298,0;.1289,-3.1858,0;4.6157,-5.8066,0;6.3497,2.5694,0;6.7088,1.2015,0;4.9819,2.2103,0;4.1201,-4.9381,0;3.6245,-4.0695,0;3.1289,-3.201,0;5.341,.8424,0;7.0629,-1.1663,0;5.8453,1.7059,0;10.5812,1.411,0;8.571,1.427,0;3.0866,-.0122,0;7.5672,-.3028,0;1.1289,-3.1908,0;3.9974,-2.7054,0;6.2044,.338,0;9.0628,-1.1764,0;3.1377,-1.4689,0;1.1377,-1.4588,0;4.871,-1.2098,0;5.3322,-.8896,0;5.3308,-1.1576,0;10.3445,2.713,0;8.8401,2.726,0;10.3238,.1129,0;6.6505,-4.4432,0;7.2832,-4.3337,0;7.9192,-3.8068,0;8.1419,-3.2034,0;5.4618,-3.6675,0;5.8744,-4.1608,0;-.3731,-.3328,0;-.37,.3363,0;.1598,1.0583,0;.7971,1.2621,0;.7853,-1.2695,0;.1499,-1.0598,0;7.9999,-2.3846,0;7.5902,-1.8903,0;5.5399,-2.2453,0;5.3203,-2.8485,0;-.303,-4.6031,0;.4181,-4.345,0;-1.0621,-3.091,0;-1.1982,-3.8447,0;2.2971,1.2613,0;2.9336,1.0527,0;2.2857,-1.2784,0;1.945,.1981,0;1.1335,-.2115,0;6.1758,-1.708,0;.0442,-2.693,0;4.1814,-6.0544,0;5.05,-5.5588,0;4.8635,-6.2409,0;5.918,2.8216,0;6.7815,2.3172,0;6.6019,3.0011,0;6.4566,.7698,0;6.961,1.6333,0;7.1406,.9493,0;5.234,2.642,0;4.5501,2.4625,0;4.7297,1.7785,0;4.5544,-4.6903,0;3.6858,-5.1859,0;3.1902,-4.3173,0;4.0587,-3.8217,0;2.6946,-3.4488,0;4.9092,1.0946,0;7.4946,-1.4185,0;7.3194,.1314,0;1.3767,-3.6251,0;4.4292,-2.9576,0;6.6387,.5858,0;
Duplicates	DB05521
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05521.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05521.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05521.sdf