CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15199_s0_p7 (12301)

Formula C₂₂H₅₃N₁₂O₂

MW 517.74

InChIKey HRDUUSCYRPOMSO-RVYSHEOVNA-S

Entry_Date 2023-09-01

Net_Charge 5

Number_Atoms 89

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 89

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 14

HB_Donor 9

HB_Acceptor 2

OpenEye_HB_Donors 19

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -4.4

logP -0.9538

PSA 249.3

MR 154.397

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 973.27718

PM7_Total_Energy_ev -6197.83395

PM7_Electronic_Energy_ev -57139.73009

PM7_Dipole_Debye 6.56624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -18.495

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 619.2

PM7_COSMO_Volue_cubic_ang 692.01

PM7_Electron_Affinity_ev -1.104

PM7_Ionization_Energy_ev -8.062

PM7_Energy_Gap_ev 8.062

PM7_Global_Hardness_ev 4.031

PM7_Global_Softness_ev 0.24807740014884644

PM7_Chemical_Potential_ev -3.724

PM7_Electronigativity_ev 3.724

PM7_Back_Donation_Energy_ev -1.00775

PM7_Electrophilicity_ev 1.7201905234433144

OPENEYE_Name [amino-[[(4~{S})-5-[3-[4-[3-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-pentanoyl]amino]propyl]piperazin-1-ium-1-yl]propylamino]-4-azaniumyl-5-oxo-pentyl]amino]methylene]ammonium

SMILES C(=O)(C(CCCNC(=[NH2+])N)[NH3+])NCCCN1CC[NH+](CC1)CCCNC(=O)C(CCCNC(=[NH2+])N)[NH3+]

Canonical_SMILES NC(=[NH2])NCCC[C@@H](C(=O)NCCCN1CC[N@H+](CC1)CCCNC(=O)[C@H](CCCNC(=[NH2])N)[NH3+])[NH3+]

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)/p+5/fC22H53N12O2/h23-24,29-33H,25-28H2/q+5

InChI_3D 1S/C22H50N12O2/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/h17-18,31-32H,1-16,23-28H2,(H,29,35)(H,30,36)/p+3/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:10,9,14,13,12,11,18,17,20,19,16,15,6,8,5,7,22,21,2,1,4,3,30,29,24,28,23,27,32,31,34,33,26,25,36,35/E:(13,14)(15,16)(25,26)(27,28)/rA:89cCCCCCCCCCCCCCCCCCCCCCCN+N+NN+NNN+N+NNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;;;s9;s10;;;s13;s14;s9;s10;s13;s14;s1s11;s2s12;d3;d4;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;s23;s24;s26;s29;s30;/rC:1.7334,-4.9976,0;-3.1773,4.9699,0;6.2334,-5.1316,0;.178,7.9715,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.7334,-5.9976,0;-2.292,7.0232,0;2.7334,-5.9976,0;-3.0568,6.3789,0;.8674,-2.4976,0;-.9043,3.6158,0;.8674,-1.4976,0;-.2601,2.851,0;4.7334,-5.9976,0;-1.5272,7.6675,0;.8674,-3.4976,0;-1.5486,4.3806,0;1.7334,-5.9976,0;-3.8216,5.7347,0;5.7334,-4.2655,0;.3535,6.9871,0;.8674,-.4976,0;.8674,1.5126,0;7.2334,-5.1316,0;.9428,8.6158,0;.7334,-5.9976,0;-4.5864,5.0904,0;.8674,-4.4976,0;-2.1928,5.1454,0;5.7334,-5.9976,0;-.7624,8.3117,0;2.5994,-4.4976,0;-3.5175,4.0295,0;-.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;3.7334,-5.4976,0;3.7334,-6.4976,0;-1.9698,6.6408,0;-2.6141,7.4056,0;2.7334,-6.4976,0;2.7334,-5.4976,0;-3.3789,6.7613,0;-2.7346,5.9965,0;.3674,-2.4976,0;1.3674,-2.4976,0;-1.2867,3.2937,0;-.5219,3.9379,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;4.7334,-5.4976,0;4.7334,-6.4976,0;-1.205,7.2851,0;-1.8493,8.0499,0;.3674,-3.4976,0;1.3674,-3.4976,0;-1.931,4.0585,0;-1.1662,4.7027,0;1.7334,-6.4976,0;-4.1437,6.1171,0;5.2334,-4.2655,0;-.0289,6.6649,0;7.4834,-4.6986,0;7.4834,-5.5646,0;1.413,8.4457,0;.855,9.108,0;.7334,-6.4976,0;.7334,-5.4976,0;-4.9085,5.4728,0;-4.2643,4.708,0;.4344,-4.7476,0;-2.0227,5.6156,0;5.9834,-6.4306,0;-.8501,8.804,0;5.9834,-3.8325,0;.8237,6.8169,0;1.1895,1.895,0;.2334,-5.9976,0;-4.9688,4.7683,0;

Duplicates DB15199_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15199_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15199_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15199_s0_p7.sdf

Formula	C₂₂H₅₃N₁₂O₂
MW	517.74
InChIKey	HRDUUSCYRPOMSO-RVYSHEOVNA-S
Entry_Date	2023-09-01
Net_Charge	5
Number_Atoms	89
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	89
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	14
HB_Donor	9
HB_Acceptor	2
OpenEye_HB_Donors	19
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-4.4
logP	-0.9538
PSA	249.3
MR	154.397
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	973.27718
PM7_Total_Energy_ev	-6197.83395
PM7_Electronic_Energy_ev	-57139.73009
PM7_Dipole_Debye	6.56624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-18.495
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	619.2
PM7_COSMO_Volue_cubic_ang	692.01
PM7_Electron_Affinity_ev	-1.104
PM7_Ionization_Energy_ev	-8.062
PM7_Energy_Gap_ev	8.062
PM7_Global_Hardness_ev	4.031
PM7_Global_Softness_ev	0.24807740014884644
PM7_Chemical_Potential_ev	-3.724
PM7_Electronigativity_ev	3.724
PM7_Back_Donation_Energy_ev	-1.00775
PM7_Electrophilicity_ev	1.7201905234433144
OPENEYE_Name	[amino-[[(4~{S})-5-[3-[4-[3-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-pentanoyl]amino]propyl]piperazin-1-ium-1-yl]propylamino]-4-azaniumyl-5-oxo-pentyl]amino]methylene]ammonium
SMILES	C(=O)(C(CCCNC(=[NH2+])N)[NH3+])NCCCN1CC[NH+](CC1)CCCNC(=O)C(CCCNC(=[NH2+])N)[NH3+]
Canonical_SMILES	NC(=[NH2])NCCC[C@@H](C(=O)NCCCN1CC[N@H+](CC1)CCCNC(=O)[C@H](CCCNC(=[NH2])N)[NH3+])[NH3+]
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)/p+5/fC22H53N12O2/h23-24,29-33H,25-28H2/q+5
InChI_3D	1S/C22H50N12O2/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/h17-18,31-32H,1-16,23-28H2,(H,29,35)(H,30,36)/p+3/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:10,9,14,13,12,11,18,17,20,19,16,15,6,8,5,7,22,21,2,1,4,3,30,29,24,28,23,27,32,31,34,33,26,25,36,35/E:(13,14)(15,16)(25,26)(27,28)/rA:89cCCCCCCCCCCCCCCCCCCCCCCN+N+NN+NNN+N+NNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;;;s9;s10;;;s13;s14;s9;s10;s13;s14;s1s11;s2s12;d3;d4;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;s23;s24;s26;s29;s30;/rC:1.7334,-4.9976,0;-3.1773,4.9699,0;6.2334,-5.1316,0;.178,7.9715,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.7334,-5.9976,0;-2.292,7.0232,0;2.7334,-5.9976,0;-3.0568,6.3789,0;.8674,-2.4976,0;-.9043,3.6158,0;.8674,-1.4976,0;-.2601,2.851,0;4.7334,-5.9976,0;-1.5272,7.6675,0;.8674,-3.4976,0;-1.5486,4.3806,0;1.7334,-5.9976,0;-3.8216,5.7347,0;5.7334,-4.2655,0;.3535,6.9871,0;.8674,-.4976,0;.8674,1.5126,0;7.2334,-5.1316,0;.9428,8.6158,0;.7334,-5.9976,0;-4.5864,5.0904,0;.8674,-4.4976,0;-2.1928,5.1454,0;5.7334,-5.9976,0;-.7624,8.3117,0;2.5994,-4.4976,0;-3.5175,4.0295,0;-.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;3.7334,-5.4976,0;3.7334,-6.4976,0;-1.9698,6.6408,0;-2.6141,7.4056,0;2.7334,-6.4976,0;2.7334,-5.4976,0;-3.3789,6.7613,0;-2.7346,5.9965,0;.3674,-2.4976,0;1.3674,-2.4976,0;-1.2867,3.2937,0;-.5219,3.9379,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;4.7334,-5.4976,0;4.7334,-6.4976,0;-1.205,7.2851,0;-1.8493,8.0499,0;.3674,-3.4976,0;1.3674,-3.4976,0;-1.931,4.0585,0;-1.1662,4.7027,0;1.7334,-6.4976,0;-4.1437,6.1171,0;5.2334,-4.2655,0;-.0289,6.6649,0;7.4834,-4.6986,0;7.4834,-5.5646,0;1.413,8.4457,0;.855,9.108,0;.7334,-6.4976,0;.7334,-5.4976,0;-4.9085,5.4728,0;-4.2643,4.708,0;.4344,-4.7476,0;-2.0227,5.6156,0;5.9834,-6.4306,0;-.8501,8.804,0;5.9834,-3.8325,0;.8237,6.8169,0;1.1895,1.895,0;.2334,-5.9976,0;-4.9688,4.7683,0;
Duplicates	DB15199_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15199_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15199_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15199_s0_p7.sdf