CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04697_p7 (5020)

Formula C₃₈H₆₃N₁₁O₆

MW 769.99

InChIKey PCCHJIAHIWBHDQ-XUBDANMMNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 118

Number_Heavy_Atoms 55

Number_Rings 4

Number_Bonds 121

Rotat_Bonds 24

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 17

HB_Donor 9

HB_Acceptor 6

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -2.16

logP 5.0097

PSA 322.71

MR 215.155

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.60883

PM7_Total_Energy_ev -9328.11479

PM7_Electronic_Energy_ev -125083.5634

PM7_Dipole_Debye 17.22038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.338

PM7_LUMO_Energy_ev -4.897

PM7_COSMO_Area_square_ang 685.05

PM7_COSMO_Volue_cubic_ang 975.81

PM7_Electron_Affinity_ev 4.897

PM7_Ionization_Energy_ev 13.338

PM7_Energy_Gap_ev 8.441

PM7_Global_Hardness_ev 4.2205

PM7_Global_Softness_ev 0.23693875133278047

PM7_Chemical_Potential_ev -9.1175

PM7_Electronigativity_ev 9.1175

PM7_Back_Donation_Energy_ev -1.055125

PM7_Electrophilicity_ev 9.848217776329818

OPENEYE_Name [(5~{S})-6-amino-5-[[(2~{R})-2-[[(2~{S})-1-[(2~{R})-3-cyclohexyl-2-[[4-(diaminomethyleneammoniomethyl)cyclohexanecarbonyl]amino]propanoyl]azetidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxo-hexyl]-(diaminomethylene)ammonium

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)N)CCCC[NH+]=C(N)N)NC(=O)C2CCN2C(=O)C(CC3CCCCC3)NC(=O)C4CCC(CC4)C[NH+]=C(N)N)O

Canonical_SMILES NC(=[NH]CCCC[C@@H](C(=O)N)NC(=O)[C@H](NC(=O)[C@@H]1CCN1C(=O)[C@H](NC(=O)[C@@H]1CC[C@@H](CC1)C[NH]=C(N)N)CC1CCCCC1)Cc1ccc(cc1)O)N

InChI 1/C38H61N11O6/c39-32(51)28(8-4-5-18-44-37(40)41)46-34(53)29(20-24-11-15-27(50)16-12-24)47-35(54)31-17-19-49(31)36(55)30(21-23-6-2-1-3-7-23)48-33(52)26-13-9-25(10-14-26)22-45-38(42)43/h11-12,15-16,23,25-26,28-31,50H,1-10,13-14,17-22H2,(H2,39,51)(H,46,53)(H,47,54)(H,48,52)(H4,40,41,44)(H4,42,43,45)/p+2/fC38H63N11O6/h44-48H,39-43H2/q+2

InChI_3D 1S/C38H63N11O6/c39-32(51)28(8-4-5-18-44-37(40)41)46-34(53)29(20-24-11-15-27(50)16-12-24)47-35(54)31-17-19-49(31)36(55)30(21-23-6-2-1-3-7-23)48-33(52)26-13-9-25(10-14-26)22-45-38(42)43/h11-12,15-16,23,25-26,28-31,44-45,50H,1-10,13-14,17-22,40-43H2,(H2,39,51)(H,46,53)(H,47,54)(H,48,52)/t25-,26+,28-,29+,30+,31-/m0/s1

AuxInfo 1/1/N:14,15,16,32,33,19,20,34,21,22,1,2,17,18,3,4,23,35,24,29,30,31,27,5,28,25,6,37,38,36,26,10,7,11,8,9,13,12,42,45,46,43,44,40,39,49,48,47,41,55,53,50,54,51,52/E:(2,3)(6,7)(9,10)(11,12)(13,14)(15,16)(40,41)(42,43)/F:m/E:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;s14;s14;;;s15;s16;s17;s18;;s23;s7s17s18;s8s23;s19s20;s21s22;s5;s27;s28;;s32;s32;s33;s9s30;s10s34;s11s29;d12s31;d13s35;s9s24s26;s10;s12;s12;s13;s13;s7s36;s8s38;s11s37;d7;d8;d9;d10;d11;s6;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;s49;s55;s39;s40;/rC:5.3351,-2.2568,0;4.46,-3.7549,0;6.2031,-2.7638,0;5.3279,-4.2619,0;4.468,-2.7549,0;6.2039,-3.7689,0;2.7736,3.6375,0;2.7499,-.014,0;2.2487,2.2259,0;.0039,-2.7321,0;1.8776,-1.2416,0;4.0976,10.0542,0;1.8419,-8.2416,0;7.6907,2.0808,0;6.875,2.6593,0;7.6033,1.0846,0;3.816,6.1395,0;2.2392,5.4158,0;5.9626,2.2374,0;6.6909,.6626,0;3.3968,7.0531,0;1.8199,6.3294,0;;.0051,.9999,0;3.2351,5.3255,0;.9999,-.0051,0;5.866,1.2369,0;2.3966,7.1527,0;3.6045,-2.2505,0;4.1779,1.6984,0;2.8631,8.8393,0;.9937,-4.7372,0;.9886,-5.7372,0;.9988,-3.7372,0;.9835,-6.7372,0;3.2133,1.9622,0;1.0039,-2.7372,0;2.741,-1.7461,0;3.1296,9.8032,0;.9784,-7.7371,0;1.005,.9948,0;-.4916,-1.8635,0;4.3642,11.018,0;4.799,9.3414,0;1.8368,-9.2415,0;2.7104,-7.746,0;3.4771,2.9268,0;3.2455,-.8826,0;1.009,-1.7372,0;1.8063,3.3836,0;3.2543,.8494,0;1.9948,3.1931,0;-.5005,-3.5956,0;1.8827,-.2417,0;7.0673,-4.2734,0;5.3369,-1.7568,0;4.0253,-4.002,0;6.6366,-2.5147,0;5.3239,-4.7619,0;8.1733,1.9503,0;7.9038,2.5331,0;7.2303,3.0111,0;6.5898,3.0701,0;7.7316,.6013,0;8.1014,1.1276,0;4.1668,5.7831,0;4.2276,6.4234,0;1.7556,5.2889,0;2.2807,4.9175,0;5.8357,2.721,0;5.4642,2.1973,0;6.3376,.3088,0;6.9772,.2527,0;3.8808,7.1786,0;3.3582,7.5516,0;1.4671,6.6837,0;1.4092,6.0443,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;3.6868,5.111,0;.9973,-.5051,0;5.6541,.784,0;1.9443,7.3658,0;3.3523,-2.6822,0;3.8567,-1.8187,0;4.046,1.2161,0;4.3098,2.1807,0;2.3812,8.9726,0;3.345,8.7061,0;1.4937,-4.7397,0;.4937,-4.7346,0;.4886,-5.7346,0;1.4886,-5.7397,0;1.4988,-3.7397,0;.4988,-3.7346,0;.4835,-6.7346,0;1.4835,-6.7397,0;3.0815,1.4799,0;1.5039,-2.7398,0;2.4888,-2.1778,0;-.2394,-1.4318,0;-.9916,-1.861,0;4.0135,11.3744,0;4.8482,11.1435,0;5.283,9.467,0;4.6657,8.8595,0;1.4025,-9.4893,0;2.2685,-9.4937,0;3.1422,-7.9982,0;2.713,-7.246,0;3.9607,3.0537,0;3.7454,-.8851,0;.5773,-1.485,0;7.5016,-4.0256,0;2.7789,10.1595,0;.5441,-7.9849,0;

Duplicates DB04697_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04697_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04697_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04697_p7.sdf

Formula	C₃₈H₆₃N₁₁O₆
MW	769.99
InChIKey	PCCHJIAHIWBHDQ-XUBDANMMNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	118
Number_Heavy_Atoms	55
Number_Rings	4
Number_Bonds	121
Rotat_Bonds	24
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	17
HB_Donor	9
HB_Acceptor	6
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-2.16
logP	5.0097
PSA	322.71
MR	215.155
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.60883
PM7_Total_Energy_ev	-9328.11479
PM7_Electronic_Energy_ev	-125083.5634
PM7_Dipole_Debye	17.22038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.338
PM7_LUMO_Energy_ev	-4.897
PM7_COSMO_Area_square_ang	685.05
PM7_COSMO_Volue_cubic_ang	975.81
PM7_Electron_Affinity_ev	4.897
PM7_Ionization_Energy_ev	13.338
PM7_Energy_Gap_ev	8.441
PM7_Global_Hardness_ev	4.2205
PM7_Global_Softness_ev	0.23693875133278047
PM7_Chemical_Potential_ev	-9.1175
PM7_Electronigativity_ev	9.1175
PM7_Back_Donation_Energy_ev	-1.055125
PM7_Electrophilicity_ev	9.848217776329818
OPENEYE_Name	[(5~{S})-6-amino-5-[[(2~{R})-2-[[(2~{S})-1-[(2~{R})-3-cyclohexyl-2-[[4-(diaminomethyleneammoniomethyl)cyclohexanecarbonyl]amino]propanoyl]azetidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxo-hexyl]-(diaminomethylene)ammonium
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)N)CCCC[NH+]=C(N)N)NC(=O)C2CCN2C(=O)C(CC3CCCCC3)NC(=O)C4CCC(CC4)C[NH+]=C(N)N)O
Canonical_SMILES	NC(=[NH]CCCC[C@@H](C(=O)N)NC(=O)[C@H](NC(=O)[C@@H]1CCN1C(=O)[C@H](NC(=O)[C@@H]1CC[C@@H](CC1)C[NH]=C(N)N)CC1CCCCC1)Cc1ccc(cc1)O)N
InChI	1/C38H61N11O6/c39-32(51)28(8-4-5-18-44-37(40)41)46-34(53)29(20-24-11-15-27(50)16-12-24)47-35(54)31-17-19-49(31)36(55)30(21-23-6-2-1-3-7-23)48-33(52)26-13-9-25(10-14-26)22-45-38(42)43/h11-12,15-16,23,25-26,28-31,50H,1-10,13-14,17-22H2,(H2,39,51)(H,46,53)(H,47,54)(H,48,52)(H4,40,41,44)(H4,42,43,45)/p+2/fC38H63N11O6/h44-48H,39-43H2/q+2
InChI_3D	1S/C38H63N11O6/c39-32(51)28(8-4-5-18-44-37(40)41)46-34(53)29(20-24-11-15-27(50)16-12-24)47-35(54)31-17-19-49(31)36(55)30(21-23-6-2-1-3-7-23)48-33(52)26-13-9-25(10-14-26)22-45-38(42)43/h11-12,15-16,23,25-26,28-31,44-45,50H,1-10,13-14,17-22,40-43H2,(H2,39,51)(H,46,53)(H,47,54)(H,48,52)/t25-,26+,28-,29+,30+,31-/m0/s1
AuxInfo	1/1/N:14,15,16,32,33,19,20,34,21,22,1,2,17,18,3,4,23,35,24,29,30,31,27,5,28,25,6,37,38,36,26,10,7,11,8,9,13,12,42,45,46,43,44,40,39,49,48,47,41,55,53,50,54,51,52/E:(2,3)(6,7)(9,10)(11,12)(13,14)(15,16)(40,41)(42,43)/F:m/E:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;s14;s14;;;s15;s16;s17;s18;;s23;s7s17s18;s8s23;s19s20;s21s22;s5;s27;s28;;s32;s32;s33;s9s30;s10s34;s11s29;d12s31;d13s35;s9s24s26;s10;s12;s12;s13;s13;s7s36;s8s38;s11s37;d7;d8;d9;d10;d11;s6;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;s49;s55;s39;s40;/rC:5.3351,-2.2568,0;4.46,-3.7549,0;6.2031,-2.7638,0;5.3279,-4.2619,0;4.468,-2.7549,0;6.2039,-3.7689,0;2.7736,3.6375,0;2.7499,-.014,0;2.2487,2.2259,0;.0039,-2.7321,0;1.8776,-1.2416,0;4.0976,10.0542,0;1.8419,-8.2416,0;7.6907,2.0808,0;6.875,2.6593,0;7.6033,1.0846,0;3.816,6.1395,0;2.2392,5.4158,0;5.9626,2.2374,0;6.6909,.6626,0;3.3968,7.0531,0;1.8199,6.3294,0;;.0051,.9999,0;3.2351,5.3255,0;.9999,-.0051,0;5.866,1.2369,0;2.3966,7.1527,0;3.6045,-2.2505,0;4.1779,1.6984,0;2.8631,8.8393,0;.9937,-4.7372,0;.9886,-5.7372,0;.9988,-3.7372,0;.9835,-6.7372,0;3.2133,1.9622,0;1.0039,-2.7372,0;2.741,-1.7461,0;3.1296,9.8032,0;.9784,-7.7371,0;1.005,.9948,0;-.4916,-1.8635,0;4.3642,11.018,0;4.799,9.3414,0;1.8368,-9.2415,0;2.7104,-7.746,0;3.4771,2.9268,0;3.2455,-.8826,0;1.009,-1.7372,0;1.8063,3.3836,0;3.2543,.8494,0;1.9948,3.1931,0;-.5005,-3.5956,0;1.8827,-.2417,0;7.0673,-4.2734,0;5.3369,-1.7568,0;4.0253,-4.002,0;6.6366,-2.5147,0;5.3239,-4.7619,0;8.1733,1.9503,0;7.9038,2.5331,0;7.2303,3.0111,0;6.5898,3.0701,0;7.7316,.6013,0;8.1014,1.1276,0;4.1668,5.7831,0;4.2276,6.4234,0;1.7556,5.2889,0;2.2807,4.9175,0;5.8357,2.721,0;5.4642,2.1973,0;6.3376,.3088,0;6.9772,.2527,0;3.8808,7.1786,0;3.3582,7.5516,0;1.4671,6.6837,0;1.4092,6.0443,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;3.6868,5.111,0;.9973,-.5051,0;5.6541,.784,0;1.9443,7.3658,0;3.3523,-2.6822,0;3.8567,-1.8187,0;4.046,1.2161,0;4.3098,2.1807,0;2.3812,8.9726,0;3.345,8.7061,0;1.4937,-4.7397,0;.4937,-4.7346,0;.4886,-5.7346,0;1.4886,-5.7397,0;1.4988,-3.7397,0;.4988,-3.7346,0;.4835,-6.7346,0;1.4835,-6.7397,0;3.0815,1.4799,0;1.5039,-2.7398,0;2.4888,-2.1778,0;-.2394,-1.4318,0;-.9916,-1.861,0;4.0135,11.3744,0;4.8482,11.1435,0;5.283,9.467,0;4.6657,8.8595,0;1.4025,-9.4893,0;2.2685,-9.4937,0;3.1422,-7.9982,0;2.713,-7.246,0;3.9607,3.0537,0;3.7454,-.8851,0;.5773,-1.485,0;7.5016,-4.0256,0;2.7789,10.1595,0;.5441,-7.9849,0;
Duplicates	DB04697_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04697_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04697_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04697_p7.sdf