CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15199_s0_p0 (12300)

Formula C₂₂H₄₈N₁₂O₂

MW 512.7

InChIKey HRDUUSCYRPOMSO-DMOWRXFINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 84

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 14

HB_Donor 8

HB_Acceptor 2

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -4.4

logP 1.2378

PSA 240.52

MR 148.994

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.0051

PM7_Total_Energy_ev -6174.81453

PM7_Electronic_Energy_ev -66961.17316

PM7_Dipole_Debye 2.42193

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.552

PM7_LUMO_Energy_ev 1.104

PM7_COSMO_Area_square_ang 502.68

PM7_COSMO_Volue_cubic_ang 672.31

PM7_Electron_Affinity_ev -1.104

PM7_Ionization_Energy_ev 8.552

PM7_Energy_Gap_ev 9.656

PM7_Global_Hardness_ev 4.828

PM7_Global_Softness_ev 0.2071251035625518

PM7_Chemical_Potential_ev -3.724

PM7_Electronigativity_ev 3.724

PM7_Back_Donation_Energy_ev -1.207

PM7_Electrophilicity_ev 1.4362236951118477

OPENEYE_Name (2~{S})-2-amino-~{N}-[3-[4-[3-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-guanidino-pentanamide

SMILES C(=O)(C(CCCNC(=N)N)N)NCCCN1CCN(CC1)CCCNC(=O)C(CCCNC(=N)N)N

Canonical_SMILES N[C@H](C(=O)NCCCN1CCN(CC1)CCCNC(=O)[C@H](CCCNC(=N)N)N)CCCNC(=N)N

InChI 1/C22H48N12O2/c23-17(5-1-7-31-21(25)26)19(35)29-9-3-11-33-13-15-34(16-14-33)12-4-10-30-20(36)18(24)6-2-8-32-22(27)28/h17-18H,1-16,23-24H2,(H,29,35)(H,30,36)(H4,25,26,31)(H4,27,28,32)/f/h25,27,29-32H,26,28H2

InChI_3D 1S/C22H48N12O2/c23-17(5-1-7-31-21(25)26)19(35)29-9-3-11-33-13-15-34(16-14-33)12-4-10-30-20(36)18(24)6-2-8-32-22(27)28/h17-18H,1-16,23-24H2,(H,29,35)(H,30,36)(H4,25,26,31)(H4,27,28,32)/t17-,18-/m0/s1

AuxInfo 1/1/N:9,10,13,14,11,12,17,18,19,20,15,16,5,7,6,8,21,22,1,2,3,4,29,30,23,27,24,28,31,32,33,34,25,26,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27,28)(29,30)(31,32)(33,34)(35,36)/gE:(1,2)(3,4)/F:m/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,27)(26,28)(29,30)(31,32)(33,34)(35,36)/rA:84cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;;;s9;s10;;;s13;s14;s9;s10;s13;s14;s1s11;s2s12;w3;w4;s5s7s15;s6s8s16;s3;s4;s21;s22;s1s19;s2s20;s3s17;s4s18;d1;d2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;/rC:1.7334,-4.9976,0;.0014,6.0126,0;2.5994,-10.4976,0;-.8646,11.5126,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;1.7334,-7.9976,0;.0014,9.0126,0;1.7334,-6.9976,0;.0014,8.0126,0;.8674,-2.4976,0;.8674,3.5126,0;.8674,-1.4976,0;.8674,2.5126,0;1.7334,-8.9976,0;.0014,10.0126,0;.8674,-3.4976,0;.8674,4.5126,0;1.7334,-5.9976,0;.0014,7.0126,0;3.4655,-9.9976,0;-1.7307,11.0126,0;.8674,-.4976,0;.8674,1.5126,0;2.5994,-11.4976,0;-.8646,12.5126,0;2.7334,-5.9976,0;-.9986,7.0126,0;.8674,-4.4976,0;.8674,5.5126,0;1.7334,-9.9976,0;.0014,11.0126,0;2.5994,-4.4976,0;-.8647,5.5126,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;2.2334,-7.9976,0;1.2334,-7.9976,0;-.4986,9.0126,0;.5014,9.0126,0;1.2334,-6.9976,0;2.2334,-6.9976,0;.5014,8.0126,0;-.4986,8.0126,0;1.3674,-2.4976,0;.3674,-2.4976,0;.3674,3.5126,0;1.3674,3.5126,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;2.2334,-8.9976,0;1.2334,-8.9976,0;-.4986,10.0126,0;.5014,10.0126,0;1.3674,-3.4976,0;.3674,-3.4976,0;.3674,4.5126,0;1.3674,4.5126,0;1.2334,-5.9976,0;.5014,7.0126,0;3.4655,-9.4976,0;-1.7307,10.5126,0;3.0325,-11.7476,0;2.1664,-11.7476,0;-.4316,12.7626,0;-1.2977,12.7626,0;2.9834,-5.5646,0;2.9834,-6.4306,0;-1.2486,6.5796,0;-1.2486,7.4456,0;.4344,-4.7476,0;1.3004,5.7626,0;1.3004,-10.2476,0;.4344,11.2626,0;

Duplicates DB15199_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15199_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15199_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15199_s0_p0.sdf

Formula	C₂₂H₄₈N₁₂O₂
MW	512.7
InChIKey	HRDUUSCYRPOMSO-DMOWRXFINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	84
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	14
HB_Donor	8
HB_Acceptor	2
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-4.4
logP	1.2378
PSA	240.52
MR	148.994
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.0051
PM7_Total_Energy_ev	-6174.81453
PM7_Electronic_Energy_ev	-66961.17316
PM7_Dipole_Debye	2.42193
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.552
PM7_LUMO_Energy_ev	1.104
PM7_COSMO_Area_square_ang	502.68
PM7_COSMO_Volue_cubic_ang	672.31
PM7_Electron_Affinity_ev	-1.104
PM7_Ionization_Energy_ev	8.552
PM7_Energy_Gap_ev	9.656
PM7_Global_Hardness_ev	4.828
PM7_Global_Softness_ev	0.2071251035625518
PM7_Chemical_Potential_ev	-3.724
PM7_Electronigativity_ev	3.724
PM7_Back_Donation_Energy_ev	-1.207
PM7_Electrophilicity_ev	1.4362236951118477
OPENEYE_Name	(2~{S})-2-amino-~{N}-[3-[4-[3-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-guanidino-pentanamide
SMILES	C(=O)(C(CCCNC(=N)N)N)NCCCN1CCN(CC1)CCCNC(=O)C(CCCNC(=N)N)N
Canonical_SMILES	N[C@H](C(=O)NCCCN1CCN(CC1)CCCNC(=O)[C@H](CCCNC(=N)N)N)CCCNC(=N)N
InChI	1/C22H48N12O2/c23-17(5-1-7-31-21(25)26)19(35)29-9-3-11-33-13-15-34(16-14-33)12-4-10-30-20(36)18(24)6-2-8-32-22(27)28/h17-18H,1-16,23-24H2,(H,29,35)(H,30,36)(H4,25,26,31)(H4,27,28,32)/f/h25,27,29-32H,26,28H2
InChI_3D	1S/C22H48N12O2/c23-17(5-1-7-31-21(25)26)19(35)29-9-3-11-33-13-15-34(16-14-33)12-4-10-30-20(36)18(24)6-2-8-32-22(27)28/h17-18H,1-16,23-24H2,(H,29,35)(H,30,36)(H4,25,26,31)(H4,27,28,32)/t17-,18-/m0/s1
AuxInfo	1/1/N:9,10,13,14,11,12,17,18,19,20,15,16,5,7,6,8,21,22,1,2,3,4,29,30,23,27,24,28,31,32,33,34,25,26,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27,28)(29,30)(31,32)(33,34)(35,36)/gE:(1,2)(3,4)/F:m/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,27)(26,28)(29,30)(31,32)(33,34)(35,36)/rA:84cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;;;s9;s10;;;s13;s14;s9;s10;s13;s14;s1s11;s2s12;w3;w4;s5s7s15;s6s8s16;s3;s4;s21;s22;s1s19;s2s20;s3s17;s4s18;d1;d2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;/rC:1.7334,-4.9976,0;.0014,6.0126,0;2.5994,-10.4976,0;-.8646,11.5126,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;1.7334,-7.9976,0;.0014,9.0126,0;1.7334,-6.9976,0;.0014,8.0126,0;.8674,-2.4976,0;.8674,3.5126,0;.8674,-1.4976,0;.8674,2.5126,0;1.7334,-8.9976,0;.0014,10.0126,0;.8674,-3.4976,0;.8674,4.5126,0;1.7334,-5.9976,0;.0014,7.0126,0;3.4655,-9.9976,0;-1.7307,11.0126,0;.8674,-.4976,0;.8674,1.5126,0;2.5994,-11.4976,0;-.8646,12.5126,0;2.7334,-5.9976,0;-.9986,7.0126,0;.8674,-4.4976,0;.8674,5.5126,0;1.7334,-9.9976,0;.0014,11.0126,0;2.5994,-4.4976,0;-.8647,5.5126,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;2.2334,-7.9976,0;1.2334,-7.9976,0;-.4986,9.0126,0;.5014,9.0126,0;1.2334,-6.9976,0;2.2334,-6.9976,0;.5014,8.0126,0;-.4986,8.0126,0;1.3674,-2.4976,0;.3674,-2.4976,0;.3674,3.5126,0;1.3674,3.5126,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;2.2334,-8.9976,0;1.2334,-8.9976,0;-.4986,10.0126,0;.5014,10.0126,0;1.3674,-3.4976,0;.3674,-3.4976,0;.3674,4.5126,0;1.3674,4.5126,0;1.2334,-5.9976,0;.5014,7.0126,0;3.4655,-9.4976,0;-1.7307,10.5126,0;3.0325,-11.7476,0;2.1664,-11.7476,0;-.4316,12.7626,0;-1.2977,12.7626,0;2.9834,-5.5646,0;2.9834,-6.4306,0;-1.2486,6.5796,0;-1.2486,7.4456,0;.4344,-4.7476,0;1.3004,5.7626,0;1.3004,-10.2476,0;.4344,11.2626,0;
Duplicates	DB15199_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15199_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15199_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15199_s0_p0.sdf