CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01824_p7 (2056)

Formula C₃₆H₄₅N₃O₇

MW 631.77

InChIKey BYWKHOXUUACYRY-UHQWJOMQNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 91

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 96

Rotat_Bonds 16

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 10

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.14

logP 2.8106

PSA 158.57

MR 176.77

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.37467

PM7_Total_Energy_ev -7639.25763

PM7_Electronic_Energy_ev -88956.21714

PM7_Dipole_Debye 31.52621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.97

PM7_LUMO_Energy_ev -6.324

PM7_COSMO_Area_square_ang 588.2

PM7_COSMO_Volue_cubic_ang 784.12

PM7_Electron_Affinity_ev 6.324

PM7_Ionization_Energy_ev 12.97

PM7_Energy_Gap_ev 6.646

PM7_Global_Hardness_ev 3.323

PM7_Global_Softness_ev 0.30093289196509176

PM7_Chemical_Potential_ev -9.647

PM7_Electronigativity_ev 9.647

PM7_Back_Donation_Energy_ev -0.83075

PM7_Electrophilicity_ev 14.003100962985254

OPENEYE_Name [(~{S})-[(1~{S},2~{R})-1-[(3~{R},5~{S})-5-benzyl-5-[(2~{S},3~{S})-2-hydroxy-4-phenyl-3-[[(3~{S})-tetrahydrofuran-3-yl]oxycarbonylamino]butyl]-4-oxo-pyrrolidin-1-ium-3-yl]indan-2-yl]oxy-hydroxy-methyl]ammonium

SMILES c1ccc(cc1)CC2(C(=O)C(C[NH2+]2)C3c4ccccc4CC3OC([NH3+])O)CC(C(Cc5ccccc5)NC(=O)OC6CCOC6)O

Canonical_SMILES O=C(N[C@H]([C@H](C[C@@]1([NH2+]C[C@H](C1=O)[C@@H]1[C@@H](Cc2c1cccc2)O[C@@H]([NH3+])O)Cc1ccccc1)O)Cc1ccccc1)O[C@@H]1COCC1

InChI 1/C36H43N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,26,28-32,34,38,40,42H,15-22,37H2,(H,39,43)/p+2/fC36H45N3O7/h37-39H/q+2

InChI_3D 1S/C36H43N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,26,28-32,34,38,40,42H,15-22,37H2,(H,39,43)/p+2/t26-,28-,29-,30-,31+,32+,34-,36-/m0/s1

AuxInfo 1/1/N:2,1,7,8,5,6,3,4,13,14,11,12,9,10,22,24,32,21,31,33,23,25,18,17,15,29,16,27,34,35,28,26,19,36,20,30,38,37,39,43,40,44,41,42,45,46/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;;;s15;;;s22;;s16;s19s23s26;s21s26;s22s25;s19;s17s30;s18;s30;s32;s33s34;;s23s30;s36;s20s34;d19;d20;s24s25;s35;s36;s20s29;s28s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s38;s39;s43;s44;s37;s38;/rC:-3.9712,-.6772,0;1.2841,6.2069,0;5.6814,-.7927,0;5.3721,.1643,0;-3.8689,.3176,0;-3.1642,-1.2678,0;1.2885,5.2068,0;.4188,6.7082,0;5.0116,-1.5429,0;4.393,.3712,0;-2.9504,.7259,0;-2.2456,-.8595,0;.4186,4.703,0;-.451,6.2043,0;4.0295,-1.3266,0;3.7198,-.3683,0;-2.1341,.1394,0;-.4555,5.1992,0;;-3.6874,5.0606,0;3.2137,-1.917,0;-2.6455,8.1869,0;1.3133,.9518,0;-3.1475,9.0516,0;-4.2316,7.8481,0;2.7127,-.3666,0;1.0015,0,0;2.3999,-1.324,0;-3.3157,7.4427,0;-.3065,.9518,0;-1.2203,.5456,0;-1.3208,4.698,0;-1.1837,2.4661,0;-2.1861,4.1967,0;-1.6849,3.3314,0;1.0214,-3.7035,0;.5008,1.5426,0;.1561,-3.2022,0;-2.6874,5.062,0;-.5888,-.8082,0;-4.1861,4.1939,0;-4.1268,8.8472,0;-2.5502,2.8302,0;.5201,-4.5688,0;-4.1886,5.9259,0;1.5227,-2.8382,0;-4.4281,-.8803,0;1.7168,6.4575,0;6.1706,-.896,0;5.7067,.5359,0;-4.2737,.6112,0;-3.2175,-1.765,0;1.7222,4.9581,0;.4188,7.2082,0;5.1654,-2.0187,0;4.2395,.847,0;-2.8993,1.2233,0;-1.8422,-1.1548,0;.4208,4.203,0;-.8836,6.455,0;3.5477,-2.2892,0;2.8786,-2.2881,0;-2.3106,7.8155,0;-2.2414,8.4814,0;1.5638,1.3845,0;1.7697,.7476,0;-2.6909,9.2552,0;-3.3013,9.5274,0;-4.7208,7.9516,0;-4.3854,7.3723,0;2.7657,.1306,0;.9488,-.4972,0;1.9435,-1.1199,0;-2.9111,7.1491,0;-1.4234,1.0025,0;-1.0172,.0887,0;-1.0702,4.2653,0;-1.5714,5.1306,0;-1.6163,2.2155,0;-.751,2.7167,0;-2.6188,3.9461,0;-1.2522,3.582,0;1.454,-3.9541,0;.1654,1.9134,0;.4067,-2.7696,0;-.0945,-3.6348,0;-2.438,5.4954,0;-2.9836,3.0796,0;.7694,-5.0021,0;.835,1.9145,0;-.2765,-2.9515,0;

Duplicates DB01824_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01824_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01824_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01824_p7.sdf

Formula	C₃₆H₄₅N₃O₇
MW	631.77
InChIKey	BYWKHOXUUACYRY-UHQWJOMQNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	91
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	96
Rotat_Bonds	16
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	10
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.14
logP	2.8106
PSA	158.57
MR	176.77
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.37467
PM7_Total_Energy_ev	-7639.25763
PM7_Electronic_Energy_ev	-88956.21714
PM7_Dipole_Debye	31.52621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.97
PM7_LUMO_Energy_ev	-6.324
PM7_COSMO_Area_square_ang	588.2
PM7_COSMO_Volue_cubic_ang	784.12
PM7_Electron_Affinity_ev	6.324
PM7_Ionization_Energy_ev	12.97
PM7_Energy_Gap_ev	6.646
PM7_Global_Hardness_ev	3.323
PM7_Global_Softness_ev	0.30093289196509176
PM7_Chemical_Potential_ev	-9.647
PM7_Electronigativity_ev	9.647
PM7_Back_Donation_Energy_ev	-0.83075
PM7_Electrophilicity_ev	14.003100962985254
OPENEYE_Name	[(~{S})-[(1~{S},2~{R})-1-[(3~{R},5~{S})-5-benzyl-5-[(2~{S},3~{S})-2-hydroxy-4-phenyl-3-[[(3~{S})-tetrahydrofuran-3-yl]oxycarbonylamino]butyl]-4-oxo-pyrrolidin-1-ium-3-yl]indan-2-yl]oxy-hydroxy-methyl]ammonium
SMILES	c1ccc(cc1)CC2(C(=O)C(C[NH2+]2)C3c4ccccc4CC3OC([NH3+])O)CC(C(Cc5ccccc5)NC(=O)OC6CCOC6)O
Canonical_SMILES	O=C(N[C@H]([C@H](C[C@@]1([NH2+]C[C@H](C1=O)[C@@H]1[C@@H](Cc2c1cccc2)O[C@@H]([NH3+])O)Cc1ccccc1)O)Cc1ccccc1)O[C@@H]1COCC1
InChI	1/C36H43N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,26,28-32,34,38,40,42H,15-22,37H2,(H,39,43)/p+2/fC36H45N3O7/h37-39H/q+2
InChI_3D	1S/C36H43N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,26,28-32,34,38,40,42H,15-22,37H2,(H,39,43)/p+2/t26-,28-,29-,30-,31+,32+,34-,36-/m0/s1
AuxInfo	1/1/N:2,1,7,8,5,6,3,4,13,14,11,12,9,10,22,24,32,21,31,33,23,25,18,17,15,29,16,27,34,35,28,26,19,36,20,30,38,37,39,43,40,44,41,42,45,46/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;;;s15;;;s22;;s16;s19s23s26;s21s26;s22s25;s19;s17s30;s18;s30;s32;s33s34;;s23s30;s36;s20s34;d19;d20;s24s25;s35;s36;s20s29;s28s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s38;s39;s43;s44;s37;s38;/rC:-3.9712,-.6772,0;1.2841,6.2069,0;5.6814,-.7927,0;5.3721,.1643,0;-3.8689,.3176,0;-3.1642,-1.2678,0;1.2885,5.2068,0;.4188,6.7082,0;5.0116,-1.5429,0;4.393,.3712,0;-2.9504,.7259,0;-2.2456,-.8595,0;.4186,4.703,0;-.451,6.2043,0;4.0295,-1.3266,0;3.7198,-.3683,0;-2.1341,.1394,0;-.4555,5.1992,0;;-3.6874,5.0606,0;3.2137,-1.917,0;-2.6455,8.1869,0;1.3133,.9518,0;-3.1475,9.0516,0;-4.2316,7.8481,0;2.7127,-.3666,0;1.0015,0,0;2.3999,-1.324,0;-3.3157,7.4427,0;-.3065,.9518,0;-1.2203,.5456,0;-1.3208,4.698,0;-1.1837,2.4661,0;-2.1861,4.1967,0;-1.6849,3.3314,0;1.0214,-3.7035,0;.5008,1.5426,0;.1561,-3.2022,0;-2.6874,5.062,0;-.5888,-.8082,0;-4.1861,4.1939,0;-4.1268,8.8472,0;-2.5502,2.8302,0;.5201,-4.5688,0;-4.1886,5.9259,0;1.5227,-2.8382,0;-4.4281,-.8803,0;1.7168,6.4575,0;6.1706,-.896,0;5.7067,.5359,0;-4.2737,.6112,0;-3.2175,-1.765,0;1.7222,4.9581,0;.4188,7.2082,0;5.1654,-2.0187,0;4.2395,.847,0;-2.8993,1.2233,0;-1.8422,-1.1548,0;.4208,4.203,0;-.8836,6.455,0;3.5477,-2.2892,0;2.8786,-2.2881,0;-2.3106,7.8155,0;-2.2414,8.4814,0;1.5638,1.3845,0;1.7697,.7476,0;-2.6909,9.2552,0;-3.3013,9.5274,0;-4.7208,7.9516,0;-4.3854,7.3723,0;2.7657,.1306,0;.9488,-.4972,0;1.9435,-1.1199,0;-2.9111,7.1491,0;-1.4234,1.0025,0;-1.0172,.0887,0;-1.0702,4.2653,0;-1.5714,5.1306,0;-1.6163,2.2155,0;-.751,2.7167,0;-2.6188,3.9461,0;-1.2522,3.582,0;1.454,-3.9541,0;.1654,1.9134,0;.4067,-2.7696,0;-.0945,-3.6348,0;-2.438,5.4954,0;-2.9836,3.0796,0;.7694,-5.0021,0;.835,1.9145,0;-.2765,-2.9515,0;
Duplicates	DB01824_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01824_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01824_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01824_p7.sdf