CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11996_s0_p0 (9724)

Formula C₃₀H₄₉N₉O₉

MW 679.77

InChIKey PSWFFKRAVBDQEG-YTHBRROJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 48

Number_Rings 1

Number_Bonds 97

Rotat_Bonds 29

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 18

HB_Donor 11

HB_Acceptor 9

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -4.23

logP 1.9639

PSA 327.67

MR 174.057

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -397.51999

PM7_Total_Energy_ev -8682.55589

PM7_Electronic_Energy_ev -102054.94088

PM7_Dipole_Debye 9.43979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.884

PM7_LUMO_Energy_ev 0.148

PM7_COSMO_Area_square_ang 607.02

PM7_COSMO_Volue_cubic_ang 885.91

PM7_Electron_Affinity_ev -0.148

PM7_Ionization_Energy_ev 8.884

PM7_Energy_Gap_ev 9.032

PM7_Global_Hardness_ev 4.516

PM7_Global_Softness_ev 0.22143489813994685

PM7_Chemical_Potential_ev -4.368

PM7_Electronigativity_ev 4.368

PM7_Back_Donation_Energy_ev -1.129

PM7_Electrophilicity_ev 2.112425155004429

OPENEYE_Name (3~{S})-3-[[(2~{S})-6-amino-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]hexanoyl]amino]-4-[[(1~{S})-1-[[(1~{S})-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-2-methyl-propyl]amino]-4-oxo-butanoic acid

SMILES c1cc(ccc1CC(C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)N)O

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C(C)C)CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)N

InChI 1/C30H49N9O9/c1-16(2)24(28(46)38-22(29(47)48)14-17-8-10-18(40)11-9-17)39-27(45)21(15-23(41)42)37-26(44)20(7-3-4-12-31)36-25(43)19(32)6-5-13-35-30(33)34/h8-11,16,19-22,24,40H,3-7,12-15,31-32H2,1-2H3,(H,36,43)(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H,47,48)(H4,33,34,35)/f/h36-39,41,47H,33-34H2

InChI_3D 1S/C30H49N9O9/c1-16(2)24(28(46)38-22(29(47)48)14-17-8-10-18(40)11-9-17)39-27(45)21(15-23(41)42)37-26(44)20(7-3-4-12-31)36-25(43)19(32)6-5-13-35-30(33)34/h8-11,16,19-22,24,40H,3-7,12-15,31-32H2,1-2H3,(H,36,43)(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H,47,48)(H4,33,34,35)/t19-,20-,21-,22-,24-/m0/s1

AuxInfo 1/1/N:14,15,18,20,19,22,21,1,2,3,4,24,23,16,17,30,5,6,26,27,25,29,11,28,8,9,7,10,12,13,34,35,32,33,31,37,36,39,38,46,44,47,41,42,40,43,45,48/E:(1,2)(8,9)(10,11)(33,34)(41,42)(47,48)/F:14,15,18,20,19,22,21,1,2,3,4,24,23,16,17,30,5,6,26,27,25,29,11,28,8,9,7,10,12,13,34,35,32,33,31,37,36,39,38,46,47,44,41,42,40,43,48,45/E:(1,2)(8,9)(10,11)(33,34)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;s5;s11;;;s18;s18;s19;s19;s20;s7s17;s8s22;s9s21;s10;s12s16;s14s15s28;d13s23;s13;s13;s24;s26;s9s25;s8s27;s7s28;s10s29;d7;d8;d9;d10;d11;d12;s6;s11;s12;s1;s2;s3;s4;s14;s14;s14;s15;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;s30;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s46;s47;s48;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3.366,-4.366,0;4,-8.7321,0;2.5,-6.866,0;1.5,-2.866,0;5.366,-5.366,0;-1,-2,0;2,-13.9282,0;3.5,-1.866,0;4.5,-2.866,0;0,-1,0;4.366,-5.366,0;.5,-7.866,0;2.5,-11.3301,0;-.5,-7.866,0;1.5,-7.866,0;3,-10.4641,0;2,-12.1962,0;-1.5,-7.866,0;3.366,-5.366,0;3.5,-9.5981,0;2.5,-7.866,0;2.5,-2.866,0;0,-2,0;3.5,-2.866,0;1.5,-13.0622,0;1.5,-14.7942,0;3,-13.9282,0;-2.5,-7.866,0;4.366,-10.0981,0;3.366,-6.366,0;3.5,-7.866,0;2.5,-3.866,0;1,-2,0;4.2321,-3.866,0;5,-8.7321,0;1.634,-6.366,0;1,-3.7321,0;5.866,-4.5,0;-1.5,-2.866,0;0,3.0104,0;5.866,-6.2321,0;-1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3,-1.866,0;4,-1.866,0;3.5,-1.366,0;4.5,-2.366,0;4.5,-3.366,0;5,-2.866,0;.5,-1,0;-.5,-1,0;4.366,-5.866,0;4.366,-4.866,0;.5,-7.366,0;.5,-8.366,0;2.067,-11.0801,0;2.933,-11.5801,0;-.5,-8.366,0;-.5,-7.366,0;1.5,-7.366,0;1.5,-8.366,0;2.567,-10.2141,0;3.433,-10.7141,0;1.567,-11.9462,0;2.433,-12.4462,0;-1.5,-8.366,0;-1.5,-7.366,0;2.866,-5.366,0;3.067,-9.3481,0;2.5,-8.366,0;2.5,-2.366,0;0,-2.5,0;3.5,-3.366,0;1,-14.7942,0;1.75,-15.2272,0;3.25,-14.3612,0;3.25,-13.4952,0;-2.75,-8.299,0;-2.75,-7.433,0;4.799,-9.8481,0;4.366,-10.5981,0;3.799,-6.616,0;3.75,-7.433,0;2.067,-4.116,0;1.25,-1.567,0;-.433,3.2604,0;6.366,-6.2321,0;-2,-1.134,0;

Duplicates DB11996_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11996_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11996_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11996_s0_p0.sdf

Formula	C₃₀H₄₉N₉O₉
MW	679.77
InChIKey	PSWFFKRAVBDQEG-YTHBRROJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	48
Number_Rings	1
Number_Bonds	97
Rotat_Bonds	29
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	18
HB_Donor	11
HB_Acceptor	9
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-4.23
logP	1.9639
PSA	327.67
MR	174.057
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-397.51999
PM7_Total_Energy_ev	-8682.55589
PM7_Electronic_Energy_ev	-102054.94088
PM7_Dipole_Debye	9.43979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.884
PM7_LUMO_Energy_ev	0.148
PM7_COSMO_Area_square_ang	607.02
PM7_COSMO_Volue_cubic_ang	885.91
PM7_Electron_Affinity_ev	-0.148
PM7_Ionization_Energy_ev	8.884
PM7_Energy_Gap_ev	9.032
PM7_Global_Hardness_ev	4.516
PM7_Global_Softness_ev	0.22143489813994685
PM7_Chemical_Potential_ev	-4.368
PM7_Electronigativity_ev	4.368
PM7_Back_Donation_Energy_ev	-1.129
PM7_Electrophilicity_ev	2.112425155004429
OPENEYE_Name	(3~{S})-3-[[(2~{S})-6-amino-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]hexanoyl]amino]-4-[[(1~{S})-1-[[(1~{S})-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-2-methyl-propyl]amino]-4-oxo-butanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)N)O
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C(C)C)CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)N
InChI	1/C30H49N9O9/c1-16(2)24(28(46)38-22(29(47)48)14-17-8-10-18(40)11-9-17)39-27(45)21(15-23(41)42)37-26(44)20(7-3-4-12-31)36-25(43)19(32)6-5-13-35-30(33)34/h8-11,16,19-22,24,40H,3-7,12-15,31-32H2,1-2H3,(H,36,43)(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H,47,48)(H4,33,34,35)/f/h36-39,41,47H,33-34H2
InChI_3D	1S/C30H49N9O9/c1-16(2)24(28(46)38-22(29(47)48)14-17-8-10-18(40)11-9-17)39-27(45)21(15-23(41)42)37-26(44)20(7-3-4-12-31)36-25(43)19(32)6-5-13-35-30(33)34/h8-11,16,19-22,24,40H,3-7,12-15,31-32H2,1-2H3,(H,36,43)(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H,47,48)(H4,33,34,35)/t19-,20-,21-,22-,24-/m0/s1
AuxInfo	1/1/N:14,15,18,20,19,22,21,1,2,3,4,24,23,16,17,30,5,6,26,27,25,29,11,28,8,9,7,10,12,13,34,35,32,33,31,37,36,39,38,46,44,47,41,42,40,43,45,48/E:(1,2)(8,9)(10,11)(33,34)(41,42)(47,48)/F:14,15,18,20,19,22,21,1,2,3,4,24,23,16,17,30,5,6,26,27,25,29,11,28,8,9,7,10,12,13,34,35,32,33,31,37,36,39,38,46,47,44,41,42,40,43,48,45/E:(1,2)(8,9)(10,11)(33,34)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;s5;s11;;;s18;s18;s19;s19;s20;s7s17;s8s22;s9s21;s10;s12s16;s14s15s28;d13s23;s13;s13;s24;s26;s9s25;s8s27;s7s28;s10s29;d7;d8;d9;d10;d11;d12;s6;s11;s12;s1;s2;s3;s4;s14;s14;s14;s15;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;s30;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s46;s47;s48;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3.366,-4.366,0;4,-8.7321,0;2.5,-6.866,0;1.5,-2.866,0;5.366,-5.366,0;-1,-2,0;2,-13.9282,0;3.5,-1.866,0;4.5,-2.866,0;0,-1,0;4.366,-5.366,0;.5,-7.866,0;2.5,-11.3301,0;-.5,-7.866,0;1.5,-7.866,0;3,-10.4641,0;2,-12.1962,0;-1.5,-7.866,0;3.366,-5.366,0;3.5,-9.5981,0;2.5,-7.866,0;2.5,-2.866,0;0,-2,0;3.5,-2.866,0;1.5,-13.0622,0;1.5,-14.7942,0;3,-13.9282,0;-2.5,-7.866,0;4.366,-10.0981,0;3.366,-6.366,0;3.5,-7.866,0;2.5,-3.866,0;1,-2,0;4.2321,-3.866,0;5,-8.7321,0;1.634,-6.366,0;1,-3.7321,0;5.866,-4.5,0;-1.5,-2.866,0;0,3.0104,0;5.866,-6.2321,0;-1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3,-1.866,0;4,-1.866,0;3.5,-1.366,0;4.5,-2.366,0;4.5,-3.366,0;5,-2.866,0;.5,-1,0;-.5,-1,0;4.366,-5.866,0;4.366,-4.866,0;.5,-7.366,0;.5,-8.366,0;2.067,-11.0801,0;2.933,-11.5801,0;-.5,-8.366,0;-.5,-7.366,0;1.5,-7.366,0;1.5,-8.366,0;2.567,-10.2141,0;3.433,-10.7141,0;1.567,-11.9462,0;2.433,-12.4462,0;-1.5,-8.366,0;-1.5,-7.366,0;2.866,-5.366,0;3.067,-9.3481,0;2.5,-8.366,0;2.5,-2.366,0;0,-2.5,0;3.5,-3.366,0;1,-14.7942,0;1.75,-15.2272,0;3.25,-14.3612,0;3.25,-13.4952,0;-2.75,-8.299,0;-2.75,-7.433,0;4.799,-9.8481,0;4.366,-10.5981,0;3.799,-6.616,0;3.75,-7.433,0;2.067,-4.116,0;1.25,-1.567,0;-.433,3.2604,0;6.366,-6.2321,0;-2,-1.134,0;
Duplicates	DB11996_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11996_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11996_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11996_s0_p0.sdf