CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15251_s0_p0 (12338)

Formula C₂₇H₄₄N₁₀O₆

MW 604.71

InChIKey SDNYTAYICBFYFH-AEQORLAPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 43

Number_Rings 1

Number_Bonds 87

Rotat_Bonds 26

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 16

HB_Donor 9

HB_Acceptor 6

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -2.54

logP 2.6466

PSA 277.5

MR 159.915

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.92604

PM7_Total_Energy_ev -7544.89965

PM7_Electronic_Energy_ev -82311.00725

PM7_Dipole_Debye 6.50779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.544

PM7_LUMO_Energy_ev -0.336

PM7_COSMO_Area_square_ang 568.57

PM7_COSMO_Volue_cubic_ang 757.61

PM7_Electron_Affinity_ev 0.336

PM7_Ionization_Energy_ev 8.544

PM7_Energy_Gap_ev 8.208

PM7_Global_Hardness_ev 4.104

PM7_Global_Softness_ev 0.24366471734892786

PM7_Chemical_Potential_ev -4.44

PM7_Electronigativity_ev 4.44

PM7_Back_Donation_Energy_ev -1.026

PM7_Electrophilicity_ev 2.4017543859649124

OPENEYE_Name (2~{S})-2-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-1-formyl-4-guanidino-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-guanidino-butyl]carbamoylamino]-3-phenyl-propanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)NC(=O)NC(C(=O)NC(C(=O)NC(C=O)CCCNC(=N)N)C(C)C)CCCNC(=N)N

Canonical_SMILES O=C[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)Cc1ccccc1)CCCNC(=N)N)CCCNC(=N)N

InChI 1/C27H44N10O6/c1-16(2)21(23(40)34-18(15-38)10-6-12-32-25(28)29)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21H,6-7,10-14H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H4,28,29,32)(H4,30,31,33)(H2,35,36,43)/f/h28,30,32-37,41H,29,31H2

InChI_3D 1S/C27H44N10O6/c1-16(2)21(23(40)34-18(15-38)10-6-12-32-25(28)29)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21H,6-7,10-14H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H4,28,29,32)(H4,30,31,33)(H2,35,36,43)/t18-,19-,20-,21-/m0/s1

AuxInfo 1/1/N:14,15,1,2,3,17,18,4,5,19,20,21,22,16,7,27,6,23,25,26,24,9,8,10,11,12,13,28,30,29,31,34,35,32,36,37,33,38,40,39,41,43,42/E:(1,2)(4,5)(8,9)(28,29)(30,31)(41,42)/F:14,15,1,2,3,17,18,4,5,19,20,21,22,16,7,27,6,23,25,26,24,9,8,10,11,12,13,28,30,29,31,34,35,32,36,37,33,38,40,39,43,41,42/E:(1,2)(4,5)(8,9)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;s6;;;s17;s18;s17;s18;s7s19;s8;s9s20;s10s16;s14s15s24;w11;w12;s11;s12;s8s23;s9s24;s11s21;s12s22;s13s25;s13s26;d7;d8;d9;d10;d13;s10;s1;s2;s3;s4;s5;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s43;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3,9.7425,0;-2.134,7.2425,0;.2321,6.8764,0;-2,3.0104,0;-7.5,7.8764,0;4.1962,9.0104,0;-.134,4.5104,0;-.9019,9.1085,0;.4641,8.7425,0;0,3.0104,0;-5,8.7425,0;2.4641,7.0104,0;-4,8.7425,0;1.5981,6.5104,0;-6,8.7425,0;3.3301,7.5104,0;-3,8.7425,0;-1.2679,7.7425,0;.7321,6.0104,0;-1,3.0104,0;-.4019,8.2425,0;-7,7.0104,0;5.0622,9.5104,0;-8.5,7.8764,0;3.3301,9.5104,0;-3,7.7425,0;-.7679,6.8764,0;-7,8.7425,0;4.1962,8.0104,0;-.134,5.5104,0;-1,4.0104,0;-3.866,10.2425,0;-2.134,6.2425,0;.7321,7.7425,0;-2.5,3.8764,0;.7321,4.0104,0;-2.5,2.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.567,9.9925,0;-.4689,9.3585,0;-1.3349,8.8585,0;-1.1519,9.5415,0;.2141,9.1755,0;.7141,8.3094,0;.8971,8.9925,0;0,3.5104,0;.5,3.0104,0;-5,8.2425,0;-5,9.2425,0;2.7141,6.5774,0;2.2141,7.4434,0;-4,9.2425,0;-4,8.2425,0;1.3481,6.9434,0;1.8481,6.0774,0;-6,8.2425,0;-6,9.2425,0;3.5801,7.0774,0;3.0801,7.9434,0;-2.5,8.7425,0;-1.5179,8.1755,0;.9821,5.5774,0;-1,2.5104,0;-.1519,7.8094,0;-6.5,7.0104,0;5.0622,10.0104,0;-8.75,7.4434,0;-8.75,8.3094,0;3.3301,10.0104,0;2.8971,9.2604,0;-3.433,7.4925,0;-1.0179,6.4434,0;-7.25,9.1755,0;4.6292,7.7604,0;-.567,5.7604,0;-1.433,4.2604,0;-3,2.1444,0;

Duplicates DB15251_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15251_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15251_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15251_s0_p0.sdf

Formula	C₂₇H₄₄N₁₀O₆
MW	604.71
InChIKey	SDNYTAYICBFYFH-AEQORLAPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	43
Number_Rings	1
Number_Bonds	87
Rotat_Bonds	26
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	16
HB_Donor	9
HB_Acceptor	6
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-2.54
logP	2.6466
PSA	277.5
MR	159.915
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.92604
PM7_Total_Energy_ev	-7544.89965
PM7_Electronic_Energy_ev	-82311.00725
PM7_Dipole_Debye	6.50779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.544
PM7_LUMO_Energy_ev	-0.336
PM7_COSMO_Area_square_ang	568.57
PM7_COSMO_Volue_cubic_ang	757.61
PM7_Electron_Affinity_ev	0.336
PM7_Ionization_Energy_ev	8.544
PM7_Energy_Gap_ev	8.208
PM7_Global_Hardness_ev	4.104
PM7_Global_Softness_ev	0.24366471734892786
PM7_Chemical_Potential_ev	-4.44
PM7_Electronigativity_ev	4.44
PM7_Back_Donation_Energy_ev	-1.026
PM7_Electrophilicity_ev	2.4017543859649124
OPENEYE_Name	(2~{S})-2-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-1-formyl-4-guanidino-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-guanidino-butyl]carbamoylamino]-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)NC(=O)NC(C(=O)NC(C(=O)NC(C=O)CCCNC(=N)N)C(C)C)CCCNC(=N)N
Canonical_SMILES	O=C[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)Cc1ccccc1)CCCNC(=N)N)CCCNC(=N)N
InChI	1/C27H44N10O6/c1-16(2)21(23(40)34-18(15-38)10-6-12-32-25(28)29)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21H,6-7,10-14H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H4,28,29,32)(H4,30,31,33)(H2,35,36,43)/f/h28,30,32-37,41H,29,31H2
InChI_3D	1S/C27H44N10O6/c1-16(2)21(23(40)34-18(15-38)10-6-12-32-25(28)29)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21H,6-7,10-14H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H4,28,29,32)(H4,30,31,33)(H2,35,36,43)/t18-,19-,20-,21-/m0/s1
AuxInfo	1/1/N:14,15,1,2,3,17,18,4,5,19,20,21,22,16,7,27,6,23,25,26,24,9,8,10,11,12,13,28,30,29,31,34,35,32,36,37,33,38,40,39,41,43,42/E:(1,2)(4,5)(8,9)(28,29)(30,31)(41,42)/F:14,15,1,2,3,17,18,4,5,19,20,21,22,16,7,27,6,23,25,26,24,9,8,10,11,12,13,28,30,29,31,34,35,32,36,37,33,38,40,39,43,41,42/E:(1,2)(4,5)(8,9)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;s6;;;s17;s18;s17;s18;s7s19;s8;s9s20;s10s16;s14s15s24;w11;w12;s11;s12;s8s23;s9s24;s11s21;s12s22;s13s25;s13s26;d7;d8;d9;d10;d13;s10;s1;s2;s3;s4;s5;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s43;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3,9.7425,0;-2.134,7.2425,0;.2321,6.8764,0;-2,3.0104,0;-7.5,7.8764,0;4.1962,9.0104,0;-.134,4.5104,0;-.9019,9.1085,0;.4641,8.7425,0;0,3.0104,0;-5,8.7425,0;2.4641,7.0104,0;-4,8.7425,0;1.5981,6.5104,0;-6,8.7425,0;3.3301,7.5104,0;-3,8.7425,0;-1.2679,7.7425,0;.7321,6.0104,0;-1,3.0104,0;-.4019,8.2425,0;-7,7.0104,0;5.0622,9.5104,0;-8.5,7.8764,0;3.3301,9.5104,0;-3,7.7425,0;-.7679,6.8764,0;-7,8.7425,0;4.1962,8.0104,0;-.134,5.5104,0;-1,4.0104,0;-3.866,10.2425,0;-2.134,6.2425,0;.7321,7.7425,0;-2.5,3.8764,0;.7321,4.0104,0;-2.5,2.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.567,9.9925,0;-.4689,9.3585,0;-1.3349,8.8585,0;-1.1519,9.5415,0;.2141,9.1755,0;.7141,8.3094,0;.8971,8.9925,0;0,3.5104,0;.5,3.0104,0;-5,8.2425,0;-5,9.2425,0;2.7141,6.5774,0;2.2141,7.4434,0;-4,9.2425,0;-4,8.2425,0;1.3481,6.9434,0;1.8481,6.0774,0;-6,8.2425,0;-6,9.2425,0;3.5801,7.0774,0;3.0801,7.9434,0;-2.5,8.7425,0;-1.5179,8.1755,0;.9821,5.5774,0;-1,2.5104,0;-.1519,7.8094,0;-6.5,7.0104,0;5.0622,10.0104,0;-8.75,7.4434,0;-8.75,8.3094,0;3.3301,10.0104,0;2.8971,9.2604,0;-3.433,7.4925,0;-1.0179,6.4434,0;-7.25,9.1755,0;4.6292,7.7604,0;-.567,5.7604,0;-1.433,4.2604,0;-3,2.1444,0;
Duplicates	DB15251_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15251_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15251_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15251_s0_p0.sdf