CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01984_p0 (2232)

Formula C₃₈H₅₇N₇O₁₀

MW 771.91

InChIKey LKCWMWZIRUHWBW-JTGWGZQKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 55

Number_Rings 3

Number_Bonds 114

Rotat_Bonds 29

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 17

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP 1.43

logP 5.2129

PSA 281.7

MR 202.521

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -462.89301

PM7_Total_Energy_ev -9696.5355

PM7_Electronic_Energy_ev -130088.22095

PM7_Dipole_Debye 8.6958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.126

PM7_LUMO_Energy_ev -0.482

PM7_COSMO_Area_square_ang 614.05

PM7_COSMO_Volue_cubic_ang 940.94

PM7_Electron_Affinity_ev 0.482

PM7_Ionization_Energy_ev 9.126

PM7_Energy_Gap_ev 8.644

PM7_Global_Hardness_ev 4.322

PM7_Global_Softness_ev 0.23137436372049977

PM7_Chemical_Potential_ev -4.804

PM7_Electronigativity_ev 4.804

PM7_Back_Donation_Energy_ev -1.0805

PM7_Electrophilicity_ev 2.669876908838501

OPENEYE_Name (4~{S})-4-[[(2~{S})-2-[[(3~{R})-3-(benzyloxycarbonylamino)-4-cyclohexyl-2-oxo-butanoyl]amino]-5-guanidino-pentanoyl]amino]-5-[[(1~{S})-1-carboxy-2-cyclohexyl-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1ccc(cc1)COC(=O)NC(C(=O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CC2CCCCC2)CCC(=O)O)CCCN=C(N)N)CC3CCCCC3

Canonical_SMILES NC(=NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC1CCCCC1)CCC(=O)O)NC(=O)C(=O)[C@H](NC(=O)OCc1ccccc1)CC1CCCCC1)N

InChI 1/C38H57N7O10/c39-37(40)41-20-10-17-27(33(49)42-28(18-19-31(46)47)34(50)44-30(36(52)53)22-25-13-6-2-7-14-25)43-35(51)32(48)29(21-24-11-4-1-5-12-24)45-38(54)55-23-26-15-8-3-9-16-26/h3,8-9,15-16,24-25,27-30H,1-2,4-7,10-14,17-23H2,(H,42,49)(H,43,51)(H,44,50)(H,45,54)(H,46,47)(H,52,53)(H4,39,40,41)/f/h42-46,52H,39-40H2

InChI_3D 1S/C38H57N7O10/c39-37(40)41-20-10-17-27(33(49)42-28(18-19-31(46)47)34(50)44-30(36(52)53)22-25-13-6-2-7-14-25)43-35(51)32(48)29(21-24-11-4-1-5-12-24)45-38(54)55-23-26-15-8-3-9-16-26/h3,8-9,15-16,24-25,27-30H,1-2,4-7,10-14,17-23H2,(H,42,49)(H,43,51)(H,44,50)(H,45,54)(H,46,47)(H,52,53)(H4,39,40,41)/t27-,28-,29+,30-/m0/s1

AuxInfo 1/1/N:15,16,1,17,18,19,20,2,3,32,21,22,23,24,4,5,33,31,28,34,29,30,27,25,26,6,36,37,35,38,11,7,9,10,8,12,13,14,40,41,39,43,42,44,45,50,53,46,48,49,47,51,54,52,55/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(39,40)(46,47)(52,53)/F:15,16,1,17,18,19,20,2,3,32,21,22,23,24,4,5,33,31,28,34,29,30,27,25,26,6,36,37,35,38,11,7,9,10,8,12,13,14,40,41,39,43,42,44,45,53,50,46,48,49,47,54,51,52,55/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(39,40)/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;;;;;;;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s6;s11;s25;s26;s28;;s32;s32;s7s29;s9s33;s10s31;s12s30;d13s34;s13;s13;s8s36;s9s37;s10s38;s14s35;d7;d8;d9;d10;d11;d12;d14;s11;s12;s14s27;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s40;s40;s41;s41;s42;s43;s44;s45;s53;s54;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5981,6.5104,0;3.4641,6.0104,0;5.1962,4.0104,0;7.4282,4.8764,0;9.5263,2.5104,0;6.5622,7.1085,0;2.8301,.1803,0;.866,4.5104,0;-1.5335,9.0758,0;10.6937,9.6739,0;-1.3607,8.0908,0;-.7705,9.7224,0;10.521,8.6889,0;9.9308,10.3205,0;-.4155,7.7489,0;.1747,9.3804,0;9.5757,8.347,0;8.9855,9.9785,0;.357,8.392,0;8.8032,8.99,0;0,3.0104,0;8.6603,3.0104,0;1.232,6.8764,0;7.9282,7.4745,0;7.7942,3.5104,0;3.3301,2.7783,0;3.8301,3.6444,0;2.8301,1.9123,0;1.732,6.0104,0;4.3301,4.5104,0;6.9282,4.0104,0;7.4282,6.6085,0;2.3301,1.0463,0;2.3301,-.6858,0;3.8301,.1803,0;3.4641,5.0104,0;6.0622,4.5104,0;6.9282,5.7425,0;.866,5.5104,0;2.5981,7.5104,0;4.3301,6.5104,0;5.1962,3.0104,0;8.4282,4.8764,0;9.5263,1.5104,0;6.5622,8.1085,0;1.7321,4.0104,0;10.3923,3.0104,0;5.6962,6.6085,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7847,9.5081,0;-2.0031,8.9044,0;10.945,10.1062,0;11.1634,9.5024,0;-1.8607,8.0908,0;-1.4471,7.5984,0;-.5218,10.1561,0;-1.1548,10.0423,0;11.021,8.6889,0;10.6073,8.1964,0;9.6821,10.7542,0;10.3151,10.6404,0;-.6655,7.3159,0;-.0331,7.4268,0;.6747,9.3834,0;.2596,9.8732,0;9.8257,7.914,0;9.1933,8.0248,0;8.4855,9.9815,0;8.9006,10.4713,0;.8262,8.5648,0;8.334,9.1629,0;.5,3.0104,0;-.5,3.0104,0;8.4103,2.5774,0;8.9103,3.4434,0;.799,6.6264,0;1.6651,7.1264,0;8.3612,7.2245,0;7.4952,7.7245,0;7.5442,3.0774,0;8.0442,3.9434,0;2.8971,3.0283,0;3.7631,2.5283,0;4.2631,3.3944,0;3.3971,3.8944,0;2.3971,2.1623,0;3.2631,1.6623,0;1.982,5.5774,0;4.5801,4.9434,0;6.6782,3.5774,0;7.8612,6.3585,0;1.8301,-.6858,0;2.5801,-1.1188,0;4.0801,-.2527,0;4.0801,.6133,0;3.0311,4.7604,0;6.0622,5.0104,0;6.4282,5.7425,0;.433,5.7604,0;10.8253,2.7604,0;5.2631,6.8585,0;

Duplicates DB01984_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01984_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01984_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01984_p0.sdf

Formula	C₃₈H₅₇N₇O₁₀
MW	771.91
InChIKey	LKCWMWZIRUHWBW-JTGWGZQKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	55
Number_Rings	3
Number_Bonds	114
Rotat_Bonds	29
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	17
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	1.43
logP	5.2129
PSA	281.7
MR	202.521
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-462.89301
PM7_Total_Energy_ev	-9696.5355
PM7_Electronic_Energy_ev	-130088.22095
PM7_Dipole_Debye	8.6958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.126
PM7_LUMO_Energy_ev	-0.482
PM7_COSMO_Area_square_ang	614.05
PM7_COSMO_Volue_cubic_ang	940.94
PM7_Electron_Affinity_ev	0.482
PM7_Ionization_Energy_ev	9.126
PM7_Energy_Gap_ev	8.644
PM7_Global_Hardness_ev	4.322
PM7_Global_Softness_ev	0.23137436372049977
PM7_Chemical_Potential_ev	-4.804
PM7_Electronigativity_ev	4.804
PM7_Back_Donation_Energy_ev	-1.0805
PM7_Electrophilicity_ev	2.669876908838501
OPENEYE_Name	(4~{S})-4-[[(2~{S})-2-[[(3~{R})-3-(benzyloxycarbonylamino)-4-cyclohexyl-2-oxo-butanoyl]amino]-5-guanidino-pentanoyl]amino]-5-[[(1~{S})-1-carboxy-2-cyclohexyl-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CC2CCCCC2)CCC(=O)O)CCCN=C(N)N)CC3CCCCC3
Canonical_SMILES	NC(=NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC1CCCCC1)CCC(=O)O)NC(=O)C(=O)[C@H](NC(=O)OCc1ccccc1)CC1CCCCC1)N
InChI	1/C38H57N7O10/c39-37(40)41-20-10-17-27(33(49)42-28(18-19-31(46)47)34(50)44-30(36(52)53)22-25-13-6-2-7-14-25)43-35(51)32(48)29(21-24-11-4-1-5-12-24)45-38(54)55-23-26-15-8-3-9-16-26/h3,8-9,15-16,24-25,27-30H,1-2,4-7,10-14,17-23H2,(H,42,49)(H,43,51)(H,44,50)(H,45,54)(H,46,47)(H,52,53)(H4,39,40,41)/f/h42-46,52H,39-40H2
InChI_3D	1S/C38H57N7O10/c39-37(40)41-20-10-17-27(33(49)42-28(18-19-31(46)47)34(50)44-30(36(52)53)22-25-13-6-2-7-14-25)43-35(51)32(48)29(21-24-11-4-1-5-12-24)45-38(54)55-23-26-15-8-3-9-16-26/h3,8-9,15-16,24-25,27-30H,1-2,4-7,10-14,17-23H2,(H,42,49)(H,43,51)(H,44,50)(H,45,54)(H,46,47)(H,52,53)(H4,39,40,41)/t27-,28-,29+,30-/m0/s1
AuxInfo	1/1/N:15,16,1,17,18,19,20,2,3,32,21,22,23,24,4,5,33,31,28,34,29,30,27,25,26,6,36,37,35,38,11,7,9,10,8,12,13,14,40,41,39,43,42,44,45,50,53,46,48,49,47,51,54,52,55/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(39,40)(46,47)(52,53)/F:15,16,1,17,18,19,20,2,3,32,21,22,23,24,4,5,33,31,28,34,29,30,27,25,26,6,36,37,35,38,11,7,9,10,8,12,13,14,40,41,39,43,42,44,45,53,50,46,48,49,47,54,51,52,55/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(39,40)/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;;;;;;;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s6;s11;s25;s26;s28;;s32;s32;s7s29;s9s33;s10s31;s12s30;d13s34;s13;s13;s8s36;s9s37;s10s38;s14s35;d7;d8;d9;d10;d11;d12;d14;s11;s12;s14s27;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s40;s40;s41;s41;s42;s43;s44;s45;s53;s54;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5981,6.5104,0;3.4641,6.0104,0;5.1962,4.0104,0;7.4282,4.8764,0;9.5263,2.5104,0;6.5622,7.1085,0;2.8301,.1803,0;.866,4.5104,0;-1.5335,9.0758,0;10.6937,9.6739,0;-1.3607,8.0908,0;-.7705,9.7224,0;10.521,8.6889,0;9.9308,10.3205,0;-.4155,7.7489,0;.1747,9.3804,0;9.5757,8.347,0;8.9855,9.9785,0;.357,8.392,0;8.8032,8.99,0;0,3.0104,0;8.6603,3.0104,0;1.232,6.8764,0;7.9282,7.4745,0;7.7942,3.5104,0;3.3301,2.7783,0;3.8301,3.6444,0;2.8301,1.9123,0;1.732,6.0104,0;4.3301,4.5104,0;6.9282,4.0104,0;7.4282,6.6085,0;2.3301,1.0463,0;2.3301,-.6858,0;3.8301,.1803,0;3.4641,5.0104,0;6.0622,4.5104,0;6.9282,5.7425,0;.866,5.5104,0;2.5981,7.5104,0;4.3301,6.5104,0;5.1962,3.0104,0;8.4282,4.8764,0;9.5263,1.5104,0;6.5622,8.1085,0;1.7321,4.0104,0;10.3923,3.0104,0;5.6962,6.6085,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7847,9.5081,0;-2.0031,8.9044,0;10.945,10.1062,0;11.1634,9.5024,0;-1.8607,8.0908,0;-1.4471,7.5984,0;-.5218,10.1561,0;-1.1548,10.0423,0;11.021,8.6889,0;10.6073,8.1964,0;9.6821,10.7542,0;10.3151,10.6404,0;-.6655,7.3159,0;-.0331,7.4268,0;.6747,9.3834,0;.2596,9.8732,0;9.8257,7.914,0;9.1933,8.0248,0;8.4855,9.9815,0;8.9006,10.4713,0;.8262,8.5648,0;8.334,9.1629,0;.5,3.0104,0;-.5,3.0104,0;8.4103,2.5774,0;8.9103,3.4434,0;.799,6.6264,0;1.6651,7.1264,0;8.3612,7.2245,0;7.4952,7.7245,0;7.5442,3.0774,0;8.0442,3.9434,0;2.8971,3.0283,0;3.7631,2.5283,0;4.2631,3.3944,0;3.3971,3.8944,0;2.3971,2.1623,0;3.2631,1.6623,0;1.982,5.5774,0;4.5801,4.9434,0;6.6782,3.5774,0;7.8612,6.3585,0;1.8301,-.6858,0;2.5801,-1.1188,0;4.0801,-.2527,0;4.0801,.6133,0;3.0311,4.7604,0;6.0622,5.0104,0;6.4282,5.7425,0;.433,5.7604,0;10.8253,2.7604,0;5.2631,6.8585,0;
Duplicates	DB01984_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01984_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01984_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01984_p0.sdf