CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02977_p7 (3262)

Formula C₃₁H₄₆N₃O₉

MW 604.72

InChIKey WVFJFYADATXBBE-GUHLWGGINA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 91

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 92

Rotat_Bonds 26

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 12

HB_Donor 8

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 3.66

logP 1.813

PSA 194.42

MR 162.301

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -419.04326

PM7_Total_Energy_ev -7647.12644

PM7_Electronic_Energy_ev -86964.51971

PM7_Dipole_Debye 19.10423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.484

PM7_LUMO_Energy_ev 2.526

PM7_COSMO_Area_square_ang 543.44

PM7_COSMO_Volue_cubic_ang 737.59

PM7_Electron_Affinity_ev -2.526

PM7_Ionization_Energy_ev 5.484

PM7_Energy_Gap_ev 8.01

PM7_Global_Hardness_ev 4.005

PM7_Global_Softness_ev 0.24968789013732834

PM7_Chemical_Potential_ev -1.479

PM7_Electronigativity_ev 1.479

PM7_Back_Donation_Energy_ev -1.00125

PM7_Electrophilicity_ev 0.2730887640449438

OPENEYE_Name 5-[(2~{S},3~{R})-2-[[(1~{S},2~{S})-2-[[(~{S})-~{tert}-butoxy(hydroxy)methyl]ammonio]-1-hydroxy-3-phenyl-propyl]amino]-3-hydroxy-3-(pentylamino)propyl]-2-(carboxylatomethoxy)benzoate

SMILES c1ccc(cc1)CC(C(NC(Cc2ccc(c(c2)C(=O)[O-])OCC(=O)[O-])C(NCCCCC)O)O)[NH2+]C(O)OC(C)(C)C

Canonical_SMILES CCCCCN[C@@H]([C@H](Cc1ccc(c(c1)C(=O)O)OCC(=O)O)N[C@H]([C@@H]([NH2+][C@H](OC(C)(C)C)O)Cc1ccccc1)O)O

InChI 1/C31H47N3O9/c1-5-6-10-15-32-27(37)23(18-21-13-14-25(42-19-26(35)36)22(16-21)29(39)40)33-28(38)24(17-20-11-8-7-9-12-20)34-30(41)43-31(2,3)4/h7-9,11-14,16,23-24,27-28,30,32-34,37-38,41H,5-6,10,15,17-19H2,1-4H3,(H,35,36)(H,39,40)/p-1/fC31H46N3O9/h34H/q-1

InChI_3D 1S/C31H47N3O9/c1-5-6-10-15-32-27(37)23(18-21-13-14-25(42-19-26(35)36)22(16-21)29(39)40)33-28(38)24(17-20-11-8-7-9-12-20)34-30(41)43-31(2,3)4/h7-9,11-14,16,23-24,27-28,30,32-34,37-38,41H,5-6,10,15,17-19H2,1-4H3,(H,35,36)(H,39,40)/p+1/t23-,24-,27+,28-,30-/m0/s1

AuxInfo 1/1/N:15,16,17,18,22,23,1,2,3,24,4,5,6,7,25,8,19,20,21,10,11,9,27,26,12,14,29,28,13,30,31,32,33,34,36,38,40,39,35,37,41,42,43/E:(2,3,4)(8,9)(11,12)(35,36)(39,40)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;s9;;;;;;s10;s11;s14;s15;s22;s23;s24;s19;s20;s26;s27;;s16s17s18;s25s29;s27s28;s26s30;d13;d14;s13;s14;s28;s29;s30;s12s21;s30s31;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s32;s33;s34;s39;s40;s41;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.7385,2.2642,0;-3.2411,1.3937,0;-4.2411,3.1317,0;-4.7437,2.2612,0;0,2.0104,0;-3.241,3.1288,0;-4.2462,1.3878,0;-5.7436,2.2642,0;-3.7462,-1.2103,0;-2.2321,11.8764,0;2,7.0104,0;1,6.0104,0;3,6.0104,0;0,3.0104,0;-2.366,4.6444,0;-4.2462,-.3443,0;-2.2321,10.8764,0;-2.2321,9.8764,0;-2.2321,8.8764,0;-2.2321,7.8764,0;0,4.0104,0;-1.866,5.5104,0;-1,4.0104,0;-1.366,6.3764,0;2,4.0104,0;2,6.0104,0;-2.2321,6.8764,0;-1,5.0104,0;1,4.0104,0;-6.2411,3.1317,0;-4.2462,-2.0763,0;-6.2462,1.3996,0;-2.7462,-1.2103,0;-1,3.0104,0;-.866,7.2425,0;3,4.0104,0;-4.7462,.5217,0;2,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2385,2.265,0;-2.9898,.9614,0;-4.4904,3.5651,0;-1.7321,11.8764,0;-2.7321,11.8764,0;-2.2321,12.3764,0;2.5,7.0104,0;1.5,7.0104,0;2,7.5104,0;1,5.5104,0;1,6.5104,0;.5,6.0104,0;3,5.5104,0;3,6.5104,0;3.5,6.0104,0;-.5,3.0104,0;.5,3.0104,0;-1.933,4.3944,0;-2.799,4.8944,0;-4.6792,-.5943,0;-3.8132,-.0943,0;-2.7321,10.8764,0;-1.7321,10.8764,0;-2.7321,9.8764,0;-1.7321,9.8764,0;-1.7321,8.8764,0;-2.7321,8.8764,0;-1.7321,7.8764,0;-2.7321,7.8764,0;0,4.5104,0;-2.299,5.7604,0;-1.5,4.0104,0;-.933,6.1264,0;2,3.5104,0;-2.6651,6.6264,0;-.567,5.2604,0;1,3.5104,0;-1.433,2.7604,0;-.366,7.2425,0;3.25,4.4434,0;1,4.5104,0;

Duplicates DB02977_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02977_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02977_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02977_p7.sdf

Formula	C₃₁H₄₆N₃O₉
MW	604.72
InChIKey	WVFJFYADATXBBE-GUHLWGGINA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	91
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	92
Rotat_Bonds	26
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	12
HB_Donor	8
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	3.66
logP	1.813
PSA	194.42
MR	162.301
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-419.04326
PM7_Total_Energy_ev	-7647.12644
PM7_Electronic_Energy_ev	-86964.51971
PM7_Dipole_Debye	19.10423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.484
PM7_LUMO_Energy_ev	2.526
PM7_COSMO_Area_square_ang	543.44
PM7_COSMO_Volue_cubic_ang	737.59
PM7_Electron_Affinity_ev	-2.526
PM7_Ionization_Energy_ev	5.484
PM7_Energy_Gap_ev	8.01
PM7_Global_Hardness_ev	4.005
PM7_Global_Softness_ev	0.24968789013732834
PM7_Chemical_Potential_ev	-1.479
PM7_Electronigativity_ev	1.479
PM7_Back_Donation_Energy_ev	-1.00125
PM7_Electrophilicity_ev	0.2730887640449438
OPENEYE_Name	5-[(2~{S},3~{R})-2-[[(1~{S},2~{S})-2-[[(~{S})-~{tert}-butoxy(hydroxy)methyl]ammonio]-1-hydroxy-3-phenyl-propyl]amino]-3-hydroxy-3-(pentylamino)propyl]-2-(carboxylatomethoxy)benzoate
SMILES	c1ccc(cc1)CC(C(NC(Cc2ccc(c(c2)C(=O)[O-])OCC(=O)[O-])C(NCCCCC)O)O)[NH2+]C(O)OC(C)(C)C
Canonical_SMILES	CCCCCN[C@@H]([C@H](Cc1ccc(c(c1)C(=O)O)OCC(=O)O)N[C@H]([C@@H]([NH2+][C@H](OC(C)(C)C)O)Cc1ccccc1)O)O
InChI	1/C31H47N3O9/c1-5-6-10-15-32-27(37)23(18-21-13-14-25(42-19-26(35)36)22(16-21)29(39)40)33-28(38)24(17-20-11-8-7-9-12-20)34-30(41)43-31(2,3)4/h7-9,11-14,16,23-24,27-28,30,32-34,37-38,41H,5-6,10,15,17-19H2,1-4H3,(H,35,36)(H,39,40)/p-1/fC31H46N3O9/h34H/q-1
InChI_3D	1S/C31H47N3O9/c1-5-6-10-15-32-27(37)23(18-21-13-14-25(42-19-26(35)36)22(16-21)29(39)40)33-28(38)24(17-20-11-8-7-9-12-20)34-30(41)43-31(2,3)4/h7-9,11-14,16,23-24,27-28,30,32-34,37-38,41H,5-6,10,15,17-19H2,1-4H3,(H,35,36)(H,39,40)/p+1/t23-,24-,27+,28-,30-/m0/s1
AuxInfo	1/1/N:15,16,17,18,22,23,1,2,3,24,4,5,6,7,25,8,19,20,21,10,11,9,27,26,12,14,29,28,13,30,31,32,33,34,36,38,40,39,35,37,41,42,43/E:(2,3,4)(8,9)(11,12)(35,36)(39,40)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;s9;;;;;;s10;s11;s14;s15;s22;s23;s24;s19;s20;s26;s27;;s16s17s18;s25s29;s27s28;s26s30;d13;d14;s13;s14;s28;s29;s30;s12s21;s30s31;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s32;s33;s34;s39;s40;s41;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.7385,2.2642,0;-3.2411,1.3937,0;-4.2411,3.1317,0;-4.7437,2.2612,0;0,2.0104,0;-3.241,3.1288,0;-4.2462,1.3878,0;-5.7436,2.2642,0;-3.7462,-1.2103,0;-2.2321,11.8764,0;2,7.0104,0;1,6.0104,0;3,6.0104,0;0,3.0104,0;-2.366,4.6444,0;-4.2462,-.3443,0;-2.2321,10.8764,0;-2.2321,9.8764,0;-2.2321,8.8764,0;-2.2321,7.8764,0;0,4.0104,0;-1.866,5.5104,0;-1,4.0104,0;-1.366,6.3764,0;2,4.0104,0;2,6.0104,0;-2.2321,6.8764,0;-1,5.0104,0;1,4.0104,0;-6.2411,3.1317,0;-4.2462,-2.0763,0;-6.2462,1.3996,0;-2.7462,-1.2103,0;-1,3.0104,0;-.866,7.2425,0;3,4.0104,0;-4.7462,.5217,0;2,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2385,2.265,0;-2.9898,.9614,0;-4.4904,3.5651,0;-1.7321,11.8764,0;-2.7321,11.8764,0;-2.2321,12.3764,0;2.5,7.0104,0;1.5,7.0104,0;2,7.5104,0;1,5.5104,0;1,6.5104,0;.5,6.0104,0;3,5.5104,0;3,6.5104,0;3.5,6.0104,0;-.5,3.0104,0;.5,3.0104,0;-1.933,4.3944,0;-2.799,4.8944,0;-4.6792,-.5943,0;-3.8132,-.0943,0;-2.7321,10.8764,0;-1.7321,10.8764,0;-2.7321,9.8764,0;-1.7321,9.8764,0;-1.7321,8.8764,0;-2.7321,8.8764,0;-1.7321,7.8764,0;-2.7321,7.8764,0;0,4.5104,0;-2.299,5.7604,0;-1.5,4.0104,0;-.933,6.1264,0;2,3.5104,0;-2.6651,6.6264,0;-.567,5.2604,0;1,3.5104,0;-1.433,2.7604,0;-.366,7.2425,0;3.25,4.4434,0;1,4.5104,0;
Duplicates	DB02977_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02977_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02977_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02977_p7.sdf