CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02977_p0 (3261)

Formula C₃₁H₄₇N₃O₉

MW 605.73

InChIKey WVFJFYADATXBBE-TTYTVIIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 91

Rotat_Bonds 26

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 12

HB_Donor 8

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 2.47

logP 3.2301

PSA 189.84

MR 161.044

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -388.33422

PM7_Total_Energy_ev -7659.55079

PM7_Electronic_Energy_ev -83178.00322

PM7_Dipole_Debye 1.9909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.435

PM7_LUMO_Energy_ev -0.981

PM7_COSMO_Area_square_ang 591.72

PM7_COSMO_Volue_cubic_ang 771.4

PM7_Electron_Affinity_ev 0.981

PM7_Ionization_Energy_ev 9.435

PM7_Energy_Gap_ev 8.454

PM7_Global_Hardness_ev 4.227

PM7_Global_Softness_ev 0.2365744026496333

PM7_Chemical_Potential_ev -5.208

PM7_Electronigativity_ev 5.208

PM7_Back_Donation_Energy_ev -1.05675

PM7_Electrophilicity_ev 3.2083349893541517

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

SMILES c1ccc(cc1)CC(C(NC(Cc2ccc(c(c2)C(=O)O)OCC(=O)O)C(NCCCCC)O)O)NC(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](Cc1ccccc1)N[C@H](OC(C)(C)C)O)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)/f/h35,39H

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)/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:15,16,17,18,22,23,1,2,3,24,4,5,6,7,25,8,19,20,21,10,11,9,27,26,12,14,29,28,13,30,31,32,33,34,38,36,40,39,37,35,41,42,43/E:(2,3,4)(8,9)(11,12)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;s38;s39;s40;s41;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.3686,8.107,0;-.866,8.9776,0;.134,7.2395,0;.6366,8.1101,0;0,2.0104,0;-.866,7.2425,0;.1392,8.9835,0;1.6366,8.1071,0;-.3608,11.5816,0;-3.5981,11.5104,0;4.0981,3.3764,0;3.7321,4.7425,0;2.7321,3.0104,0;0,3.0104,0;-1.366,6.3764,0;.1392,10.7156,0;-3.5981,10.5104,0;-3.5981,9.5104,0;-3.5981,8.5104,0;-3.5981,7.5104,0;0,4.0104,0;-1.866,5.5104,0;-1,4.0104,0;-2.7321,6.0104,0;1.5,4.8764,0;3.2321,3.8764,0;-3.5981,6.5104,0;-1,5.0104,0;1,4.0104,0;2.134,7.2396,0;.1392,12.4476,0;2.1392,8.9717,0;-1.3608,11.5816,0;-1,3.0104,0;-3.2321,5.1444,0;2,5.7425,0;.6392,9.8495,0;2.366,4.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.8686,8.1063,0;-1.1172,9.4099,0;.3834,6.8062,0;-4.0981,11.5104,0;-3.0981,11.5104,0;-3.5981,12.0104,0;3.8481,2.9434,0;4.3481,3.8094,0;4.5311,3.1264,0;4.1651,4.4925,0;3.299,4.9925,0;3.9821,5.1755,0;3.1651,2.7604,0;2.299,3.2604,0;2.4821,2.5774,0;-.5,3.0104,0;.5,3.0104,0;-1.799,6.6264,0;-.933,6.1264,0;.5722,10.9656,0;-.2938,10.4656,0;-4.0981,10.5104,0;-3.0981,10.5104,0;-4.0981,9.5104,0;-3.0981,9.5104,0;-3.0981,8.5104,0;-4.0981,8.5104,0;-3.0981,7.5104,0;-4.0981,7.5104,0;0,4.5104,0;-2.116,5.0774,0;-1.5,4.0104,0;-2.4821,6.4434,0;1.067,5.1264,0;-4.0311,6.2604,0;-.567,5.2604,0;1.25,3.5774,0;2.6391,8.9702,0;-1.6108,12.0146,0;-1.433,2.7604,0;-3.7321,5.1444,0;1.75,6.1755,0;

Duplicates DB02977_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02977_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02977_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02977_p0.sdf

Formula	C₃₁H₄₇N₃O₉
MW	605.73
InChIKey	WVFJFYADATXBBE-TTYTVIIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	91
Rotat_Bonds	26
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	12
HB_Donor	8
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	2.47
logP	3.2301
PSA	189.84
MR	161.044
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-388.33422
PM7_Total_Energy_ev	-7659.55079
PM7_Electronic_Energy_ev	-83178.00322
PM7_Dipole_Debye	1.9909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.435
PM7_LUMO_Energy_ev	-0.981
PM7_COSMO_Area_square_ang	591.72
PM7_COSMO_Volue_cubic_ang	771.4
PM7_Electron_Affinity_ev	0.981
PM7_Ionization_Energy_ev	9.435
PM7_Energy_Gap_ev	8.454
PM7_Global_Hardness_ev	4.227
PM7_Global_Softness_ev	0.2365744026496333
PM7_Chemical_Potential_ev	-5.208
PM7_Electronigativity_ev	5.208
PM7_Back_Donation_Energy_ev	-1.05675
PM7_Electrophilicity_ev	3.2083349893541517
OPENEYE_Name	5-[(2~{S},3~{R})-2-[[(1~{S},2~{S})-2-[[(~{S})-~{tert}-butoxy(hydroxy)methyl]amino]-1-hydroxy-3-phenyl-propyl]amino]-3-hydroxy-3-(pentylamino)propyl]-2-(carboxymethoxy)benzoic acid
SMILES	c1ccc(cc1)CC(C(NC(Cc2ccc(c(c2)C(=O)O)OCC(=O)O)C(NCCCCC)O)O)NC(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](Cc1ccccc1)N[C@H](OC(C)(C)C)O)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)/f/h35,39H
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)/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:15,16,17,18,22,23,1,2,3,24,4,5,6,7,25,8,19,20,21,10,11,9,27,26,12,14,29,28,13,30,31,32,33,34,38,36,40,39,37,35,41,42,43/E:(2,3,4)(8,9)(11,12)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;s38;s39;s40;s41;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.3686,8.107,0;-.866,8.9776,0;.134,7.2395,0;.6366,8.1101,0;0,2.0104,0;-.866,7.2425,0;.1392,8.9835,0;1.6366,8.1071,0;-.3608,11.5816,0;-3.5981,11.5104,0;4.0981,3.3764,0;3.7321,4.7425,0;2.7321,3.0104,0;0,3.0104,0;-1.366,6.3764,0;.1392,10.7156,0;-3.5981,10.5104,0;-3.5981,9.5104,0;-3.5981,8.5104,0;-3.5981,7.5104,0;0,4.0104,0;-1.866,5.5104,0;-1,4.0104,0;-2.7321,6.0104,0;1.5,4.8764,0;3.2321,3.8764,0;-3.5981,6.5104,0;-1,5.0104,0;1,4.0104,0;2.134,7.2396,0;.1392,12.4476,0;2.1392,8.9717,0;-1.3608,11.5816,0;-1,3.0104,0;-3.2321,5.1444,0;2,5.7425,0;.6392,9.8495,0;2.366,4.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.8686,8.1063,0;-1.1172,9.4099,0;.3834,6.8062,0;-4.0981,11.5104,0;-3.0981,11.5104,0;-3.5981,12.0104,0;3.8481,2.9434,0;4.3481,3.8094,0;4.5311,3.1264,0;4.1651,4.4925,0;3.299,4.9925,0;3.9821,5.1755,0;3.1651,2.7604,0;2.299,3.2604,0;2.4821,2.5774,0;-.5,3.0104,0;.5,3.0104,0;-1.799,6.6264,0;-.933,6.1264,0;.5722,10.9656,0;-.2938,10.4656,0;-4.0981,10.5104,0;-3.0981,10.5104,0;-4.0981,9.5104,0;-3.0981,9.5104,0;-3.0981,8.5104,0;-4.0981,8.5104,0;-3.0981,7.5104,0;-4.0981,7.5104,0;0,4.5104,0;-2.116,5.0774,0;-1.5,4.0104,0;-2.4821,6.4434,0;1.067,5.1264,0;-4.0311,6.2604,0;-.567,5.2604,0;1.25,3.5774,0;2.6391,8.9702,0;-1.6108,12.0146,0;-1.433,2.7604,0;-3.7321,5.1444,0;1.75,6.1755,0;
Duplicates	DB02977_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02977_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02977_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02977_p0.sdf