CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08889_p7 (8515)

Formula C₄₀H₅₈N₅O₇

MW 720.93

InChIKey BLMPQMFVWMYDKT-URJULSPZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 110

Number_Heavy_Atoms 52

Number_Rings 4

Number_Bonds 113

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.22

logP 4.2992

PSA 159.67

MR 203.645

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.69188

PM7_Total_Energy_ev -8688.25217

PM7_Electronic_Energy_ev -113719.54926

PM7_Dipole_Debye 22.27257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.064

PM7_LUMO_Energy_ev -4.197

PM7_COSMO_Area_square_ang 628.04

PM7_COSMO_Volue_cubic_ang 949.43

PM7_Electron_Affinity_ev 4.197

PM7_Ionization_Energy_ev 11.064

PM7_Energy_Gap_ev 6.867

PM7_Global_Hardness_ev 3.4335

PM7_Global_Softness_ev 0.291247997670016

PM7_Chemical_Potential_ev -7.6305

PM7_Electronigativity_ev 7.6305

PM7_Back_Donation_Energy_ev -0.858375

PM7_Electrophilicity_ev 8.47888892529489

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-benzyl-2-[[(1~{S})-3-methyl-1-[(2~{R})-2-methyloxirane-2-carbonyl]butyl]amino]-2-oxo-ethyl]-4-methyl-2-[[(2~{S})-2-[(2-morpholin-4-ium-4-ylacetyl)amino]-4-phenyl-butanoyl]amino]pentanamide

SMILES c1ccc(cc1)CCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)C2(CO2)C)CC(C)C)Cc3ccccc3)CC(C)C)NC(=O)C[NH+]4CCOCC4

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@]1(C)CO1)CC(C)C)Cc1ccccc1)NC(=O)[C@@H](NC(=O)C[NH+]1CCOCC1)CCc1ccccc1)C

InChI 1/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/p+1/fC40H58N5O7/h41-45H/q+1

InChI_3D 1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/p+1/t31-,32-,33-,34-,40+/m0/s1

AuxInfo 1/1/N:25,26,27,28,24,1,2,3,4,5,6,7,8,9,10,29,32,18,19,20,21,33,34,30,31,22,39,40,11,12,37,35,38,36,14,13,16,17,15,23,43,42,45,44,41,47,46,49,50,48,51,52/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;s18;s19;;s13s22;s23;;;;;s11;s12;s14;s29;;;s13s33;s15s30;s16s32;s17s34;s25s26s33;s27s28s34;s18s19s31;s15s35;s14s37;s17s36;s16s38;d13;d14;d15;d16;d17;s20s21;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s42;s43;s44;s45;s41;/rC:.4188,-6.4167,0;5.2421,-11.0021,0;.2433,-5.4322,0;1.3572,-6.7624,0;6.2276,-10.8323,0;4.5978,-10.2373,0;1.0139,-4.7868,0;2.1279,-6.117,0;6.5723,-9.888,0;4.9426,-9.2931,0;1.9602,-5.1259,0;5.9316,-9.1136,0;8.0779,-6.827,0;2.6331,-2.6058,0;7.2175,-5.591,0;4.9022,-3.9665,0;5.7626,-5.2025,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;8.2062,-9.5355,0;8.3801,-8.5507,0;10.1301,-8.5518,0;11.0199,-5.6676,0;11.1446,-4.2589,0;7.4205,-2.5097,0;8.8292,-2.6343,0;2.7268,-4.4839,0;6.5317,-7.4697,0;1.9911,-1.8392,0;3.4935,-3.8418,0;9.6112,-5.543,0;7.2959,-3.9184,0;8.8446,-6.185,0;6.8746,-6.5304,0;4.2601,-3.1998,0;6.5292,-4.5604,0;10.3779,-4.9009,0;8.0626,-3.2763,0;.8675,-.4975,0;8.2025,-5.4183,0;3.6181,-2.4331,0;5.9352,-6.1875,0;5.8872,-3.7938,0;7.1385,-6.4841,0;2.2902,-3.5452,0;6.5755,-4.8244,0;4.5593,-4.9058,0;4.8232,-4.8596,0;.8675,1.5129,0;7.4382,-8.8922,0;.0355,-6.7377,0;5.0707,-11.4718,0;-.2266,-5.2614,0;1.4429,-7.255,0;6.5481,-11.2161,0;4.1055,-10.3244,0;.9261,-4.2946,0;2.5971,-6.2898,0;7.0651,-9.8031,0;4.6204,-8.9107,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;8.6761,-9.7065,0;7.9564,-9.9686,0;10.1304,-8.0518,0;10.1298,-9.0518,0;10.6301,-8.5521,0;11.4033,-5.3465,0;10.6366,-5.9886,0;11.341,-6.0509,0;11.4656,-4.6422,0;10.8235,-3.8755,0;11.5279,-3.9378,0;7.0372,-2.8307,0;7.8038,-2.1887,0;7.0995,-2.1263,0;8.5082,-2.251,0;9.1502,-3.0176,0;9.2126,-2.3133,0;2.4058,-4.1006,0;3.0478,-4.8672,0;7.0014,-7.6412,0;6.062,-7.2983,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.1725,-3.4585,0;3.8145,-4.2252,0;9.9323,-5.9263,0;9.2902,-5.1596,0;6.9749,-3.5351,0;7.6169,-4.3017,0;9.1656,-6.5683,0;7.3443,-6.7019,0;4.6435,-2.8788,0;6.8502,-4.9438,0;10.0569,-4.5176,0;8.3836,-3.6597,0;8.374,-4.9486,0;3.7896,-1.9635,0;5.5519,-6.5085,0;6.0586,-3.3241,0;.5465,-.8808,0;

Duplicates DB08889_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08889_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08889_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08889_p7.sdf

Formula	C₄₀H₅₈N₅O₇
MW	720.93
InChIKey	BLMPQMFVWMYDKT-URJULSPZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	110
Number_Heavy_Atoms	52
Number_Rings	4
Number_Bonds	113
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.22
logP	4.2992
PSA	159.67
MR	203.645
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.69188
PM7_Total_Energy_ev	-8688.25217
PM7_Electronic_Energy_ev	-113719.54926
PM7_Dipole_Debye	22.27257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.064
PM7_LUMO_Energy_ev	-4.197
PM7_COSMO_Area_square_ang	628.04
PM7_COSMO_Volue_cubic_ang	949.43
PM7_Electron_Affinity_ev	4.197
PM7_Ionization_Energy_ev	11.064
PM7_Energy_Gap_ev	6.867
PM7_Global_Hardness_ev	3.4335
PM7_Global_Softness_ev	0.291247997670016
PM7_Chemical_Potential_ev	-7.6305
PM7_Electronigativity_ev	7.6305
PM7_Back_Donation_Energy_ev	-0.858375
PM7_Electrophilicity_ev	8.47888892529489
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-benzyl-2-[[(1~{S})-3-methyl-1-[(2~{R})-2-methyloxirane-2-carbonyl]butyl]amino]-2-oxo-ethyl]-4-methyl-2-[[(2~{S})-2-[(2-morpholin-4-ium-4-ylacetyl)amino]-4-phenyl-butanoyl]amino]pentanamide
SMILES	c1ccc(cc1)CCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)C2(CO2)C)CC(C)C)Cc3ccccc3)CC(C)C)NC(=O)C[NH+]4CCOCC4
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@]1(C)CO1)CC(C)C)Cc1ccccc1)NC(=O)[C@@H](NC(=O)C[NH+]1CCOCC1)CCc1ccccc1)C
InChI	1/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/p+1/fC40H58N5O7/h41-45H/q+1
InChI_3D	1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/p+1/t31-,32-,33-,34-,40+/m0/s1
AuxInfo	1/1/N:25,26,27,28,24,1,2,3,4,5,6,7,8,9,10,29,32,18,19,20,21,33,34,30,31,22,39,40,11,12,37,35,38,36,14,13,16,17,15,23,43,42,45,44,41,47,46,49,50,48,51,52/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;s18;s19;;s13s22;s23;;;;;s11;s12;s14;s29;;;s13s33;s15s30;s16s32;s17s34;s25s26s33;s27s28s34;s18s19s31;s15s35;s14s37;s17s36;s16s38;d13;d14;d15;d16;d17;s20s21;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s42;s43;s44;s45;s41;/rC:.4188,-6.4167,0;5.2421,-11.0021,0;.2433,-5.4322,0;1.3572,-6.7624,0;6.2276,-10.8323,0;4.5978,-10.2373,0;1.0139,-4.7868,0;2.1279,-6.117,0;6.5723,-9.888,0;4.9426,-9.2931,0;1.9602,-5.1259,0;5.9316,-9.1136,0;8.0779,-6.827,0;2.6331,-2.6058,0;7.2175,-5.591,0;4.9022,-3.9665,0;5.7626,-5.2025,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;8.2062,-9.5355,0;8.3801,-8.5507,0;10.1301,-8.5518,0;11.0199,-5.6676,0;11.1446,-4.2589,0;7.4205,-2.5097,0;8.8292,-2.6343,0;2.7268,-4.4839,0;6.5317,-7.4697,0;1.9911,-1.8392,0;3.4935,-3.8418,0;9.6112,-5.543,0;7.2959,-3.9184,0;8.8446,-6.185,0;6.8746,-6.5304,0;4.2601,-3.1998,0;6.5292,-4.5604,0;10.3779,-4.9009,0;8.0626,-3.2763,0;.8675,-.4975,0;8.2025,-5.4183,0;3.6181,-2.4331,0;5.9352,-6.1875,0;5.8872,-3.7938,0;7.1385,-6.4841,0;2.2902,-3.5452,0;6.5755,-4.8244,0;4.5593,-4.9058,0;4.8232,-4.8596,0;.8675,1.5129,0;7.4382,-8.8922,0;.0355,-6.7377,0;5.0707,-11.4718,0;-.2266,-5.2614,0;1.4429,-7.255,0;6.5481,-11.2161,0;4.1055,-10.3244,0;.9261,-4.2946,0;2.5971,-6.2898,0;7.0651,-9.8031,0;4.6204,-8.9107,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;8.6761,-9.7065,0;7.9564,-9.9686,0;10.1304,-8.0518,0;10.1298,-9.0518,0;10.6301,-8.5521,0;11.4033,-5.3465,0;10.6366,-5.9886,0;11.341,-6.0509,0;11.4656,-4.6422,0;10.8235,-3.8755,0;11.5279,-3.9378,0;7.0372,-2.8307,0;7.8038,-2.1887,0;7.0995,-2.1263,0;8.5082,-2.251,0;9.1502,-3.0176,0;9.2126,-2.3133,0;2.4058,-4.1006,0;3.0478,-4.8672,0;7.0014,-7.6412,0;6.062,-7.2983,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.1725,-3.4585,0;3.8145,-4.2252,0;9.9323,-5.9263,0;9.2902,-5.1596,0;6.9749,-3.5351,0;7.6169,-4.3017,0;9.1656,-6.5683,0;7.3443,-6.7019,0;4.6435,-2.8788,0;6.8502,-4.9438,0;10.0569,-4.5176,0;8.3836,-3.6597,0;8.374,-4.9486,0;3.7896,-1.9635,0;5.5519,-6.5085,0;6.0586,-3.3241,0;.5465,-.8808,0;
Duplicates	DB08889_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08889_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08889_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08889_p7.sdf