CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189861_s0_p7 (2532002)

Formula C₂₈H₅₀N₉O₄

MW 576.76

InChIKey ITELMZXSCHNDOL-DRMODNPANA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 91

Number_Heavy_Atoms 41

Number_Rings 2

Number_Bonds 92

Rotat_Bonds 24

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.7

logP 1.0237

PSA 249.74

MR 160.029

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 365.76046

PM7_Total_Energy_ev -6949.71677

PM7_Electronic_Energy_ev -73098.95983

PM7_Dipole_Debye 23.09512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.081

PM7_LUMO_Energy_ev -6.653

PM7_COSMO_Area_square_ang 615.88

PM7_COSMO_Volue_cubic_ang 749.95

PM7_Electron_Affinity_ev 6.653

PM7_Ionization_Energy_ev 15.081

PM7_Energy_Gap_ev 8.428

PM7_Global_Hardness_ev 4.214

PM7_Global_Softness_ev 0.23730422401518747

PM7_Chemical_Potential_ev -10.867

PM7_Electronigativity_ev 10.867

PM7_Back_Donation_Energy_ev -1.0535

PM7_Electrophilicity_ev 14.011828310393925

OPENEYE_Name [amino-[[(4~{S})-5-amino-4-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[(1-phenylcyclopropanecarbonyl)amino]hexanoyl]amino]hexanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium

SMILES c1ccc(cc1)C2(CC2)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[NH2+])N)CCCC[NH3+])CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N)CCCNC(=[NH2])N)NC(=O)[C@@H](NC(=O)C1(CC1)c1ccccc1)CCCC[NH3+]

InChI 1/C28H47N9O4/c29-16-6-4-11-21(24(39)35-20(23(31)38)13-8-18-34-27(32)33)36-25(40)22(12-5-7-17-30)37-26(41)28(14-15-28)19-9-2-1-3-10-19/h1-3,9-10,20-22H,4-8,11-18,29-30H2,(H2,31,38)(H,35,39)(H,36,40)(H,37,41)(H4,32,33,34)/p+3/fC28H50N9O4/h29-30,34-37H,31-33H2/q+3

InChI_3D 1S/C28H48N9O4/c29-16-6-4-11-21(24(39)35-20(23(31)38)13-8-18-34-27(32)33)36-25(40)22(12-5-7-17-30)37-26(41)28(14-15-28)19-9-2-1-3-10-19/h1-3,9-10,20-22,34H,4-8,11-18,29-30,32-33H2,(H2,31,38)(H,35,39)(H,36,40)(H,37,41)/p+2/t20-,21-,22-/m0/s1

AuxInfo 1/1/N:1,2,3,16,15,18,17,19,4,5,21,20,22,12,13,24,23,25,6,26,28,27,8,10,9,7,11,14,33,32,30,29,31,37,35,36,34,39,41,40,38/E:(2,3)(9,10)(14,15)(32,33)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+N+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s6s7s12s13;;;s15;s16;;s15;s16;s19;s17;s18;s19;s8s22;s9s20;s10s21;d11;s8;s11;s23;s24;s7s27;s10s26;s9s28;s11s25;d7;d8;d9;d10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s29;s32;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.9847,3.9348,0;-6.0229,9.1248,0;-2.1363,6.0337,0;-3.7122,7.8361,0;-3.4009,13.2305,0;.9865,3.9351,0;.344,4.7014,0;0,3.7604,0;-3.4697,4.2387,0;-.7582,7.313,0;-4.4544,4.4131,0;.2265,7.1387,0;-4.6895,10.9198,0;-2.4851,4.0644,0;-1.7429,7.4874,0;-4.8639,9.9351,0;-5.4391,4.5875,0;1.2112,6.9643,0;-4.5152,11.9045,0;-5.0383,8.9504,0;-2.3107,5.0491,0;-2.7276,7.6618,0;-2.6353,12.5872,0;-6.6663,8.3592,0;-3.2265,14.2152,0;-6.4238,4.7618,0;2.1958,6.79,0;-1.326,4.8747,0;-4.0536,8.7761,0;-2.9019,6.6771,0;-4.3408,12.8892,0;-1.628,3.1692,0;-6.3643,10.0647,0;-1.1964,6.3751,0;-4.3556,7.0705,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4195,4.1851,0;1.1577,3.4653,0;-.0887,4.9518,0;.6657,5.0842,0;-3.3826,4.7311,0;-3.5569,3.7464,0;-.8454,6.8207,0;-.671,7.8054,0;-4.5416,3.9208,0;-4.3672,4.9054,0;.3137,7.631,0;.1393,6.6463,0;-4.1972,10.8326,0;-5.1819,11.007,0;-1.9927,3.9772,0;-2.5722,3.572,0;-1.8301,6.9951,0;-1.6557,7.9797,0;-5.3562,10.0223,0;-4.3716,9.8479,0;-5.5263,4.0951,0;-5.3519,5.0798,0;1.2983,7.4567,0;1.124,6.472,0;-4.0228,11.8173,0;-5.0075,11.9917,0;-5.1254,8.4581,0;-2.803,5.1362,0;-2.6404,8.1541,0;-2.7225,12.0948,0;-7.1586,8.4464,0;-6.4956,7.8892,0;-2.7566,14.3858,0;-3.6093,14.5368,0;-6.511,4.2695,0;-6.3366,5.2542,0;2.283,7.2823,0;2.1087,6.2976,0;-1.0044,5.2575,0;-3.7319,9.1589,0;-3.3719,6.5064,0;-4.7236,13.2108,0;-2.1653,12.7578,0;-6.9161,4.849,0;2.6882,6.7028,0;

Duplicates CHEMBL5189861_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189861_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189861_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189861_s0_p7.sdf

Formula	C₂₈H₅₀N₉O₄
MW	576.76
InChIKey	ITELMZXSCHNDOL-DRMODNPANA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	91
Number_Heavy_Atoms	41
Number_Rings	2
Number_Bonds	92
Rotat_Bonds	24
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.7
logP	1.0237
PSA	249.74
MR	160.029
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	365.76046
PM7_Total_Energy_ev	-6949.71677
PM7_Electronic_Energy_ev	-73098.95983
PM7_Dipole_Debye	23.09512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.081
PM7_LUMO_Energy_ev	-6.653
PM7_COSMO_Area_square_ang	615.88
PM7_COSMO_Volue_cubic_ang	749.95
PM7_Electron_Affinity_ev	6.653
PM7_Ionization_Energy_ev	15.081
PM7_Energy_Gap_ev	8.428
PM7_Global_Hardness_ev	4.214
PM7_Global_Softness_ev	0.23730422401518747
PM7_Chemical_Potential_ev	-10.867
PM7_Electronigativity_ev	10.867
PM7_Back_Donation_Energy_ev	-1.0535
PM7_Electrophilicity_ev	14.011828310393925
OPENEYE_Name	[amino-[[(4~{S})-5-amino-4-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[(1-phenylcyclopropanecarbonyl)amino]hexanoyl]amino]hexanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium
SMILES	c1ccc(cc1)C2(CC2)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[NH2+])N)CCCC[NH3+])CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N)CCCNC(=[NH2])N)NC(=O)[C@@H](NC(=O)C1(CC1)c1ccccc1)CCCC[NH3+]
InChI	1/C28H47N9O4/c29-16-6-4-11-21(24(39)35-20(23(31)38)13-8-18-34-27(32)33)36-25(40)22(12-5-7-17-30)37-26(41)28(14-15-28)19-9-2-1-3-10-19/h1-3,9-10,20-22H,4-8,11-18,29-30H2,(H2,31,38)(H,35,39)(H,36,40)(H,37,41)(H4,32,33,34)/p+3/fC28H50N9O4/h29-30,34-37H,31-33H2/q+3
InChI_3D	1S/C28H48N9O4/c29-16-6-4-11-21(24(39)35-20(23(31)38)13-8-18-34-27(32)33)36-25(40)22(12-5-7-17-30)37-26(41)28(14-15-28)19-9-2-1-3-10-19/h1-3,9-10,20-22,34H,4-8,11-18,29-30,32-33H2,(H2,31,38)(H,35,39)(H,36,40)(H,37,41)/p+2/t20-,21-,22-/m0/s1
AuxInfo	1/1/N:1,2,3,16,15,18,17,19,4,5,21,20,22,12,13,24,23,25,6,26,28,27,8,10,9,7,11,14,33,32,30,29,31,37,35,36,34,39,41,40,38/E:(2,3)(9,10)(14,15)(32,33)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+N+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s6s7s12s13;;;s15;s16;;s15;s16;s19;s17;s18;s19;s8s22;s9s20;s10s21;d11;s8;s11;s23;s24;s7s27;s10s26;s9s28;s11s25;d7;d8;d9;d10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s29;s32;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.9847,3.9348,0;-6.0229,9.1248,0;-2.1363,6.0337,0;-3.7122,7.8361,0;-3.4009,13.2305,0;.9865,3.9351,0;.344,4.7014,0;0,3.7604,0;-3.4697,4.2387,0;-.7582,7.313,0;-4.4544,4.4131,0;.2265,7.1387,0;-4.6895,10.9198,0;-2.4851,4.0644,0;-1.7429,7.4874,0;-4.8639,9.9351,0;-5.4391,4.5875,0;1.2112,6.9643,0;-4.5152,11.9045,0;-5.0383,8.9504,0;-2.3107,5.0491,0;-2.7276,7.6618,0;-2.6353,12.5872,0;-6.6663,8.3592,0;-3.2265,14.2152,0;-6.4238,4.7618,0;2.1958,6.79,0;-1.326,4.8747,0;-4.0536,8.7761,0;-2.9019,6.6771,0;-4.3408,12.8892,0;-1.628,3.1692,0;-6.3643,10.0647,0;-1.1964,6.3751,0;-4.3556,7.0705,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4195,4.1851,0;1.1577,3.4653,0;-.0887,4.9518,0;.6657,5.0842,0;-3.3826,4.7311,0;-3.5569,3.7464,0;-.8454,6.8207,0;-.671,7.8054,0;-4.5416,3.9208,0;-4.3672,4.9054,0;.3137,7.631,0;.1393,6.6463,0;-4.1972,10.8326,0;-5.1819,11.007,0;-1.9927,3.9772,0;-2.5722,3.572,0;-1.8301,6.9951,0;-1.6557,7.9797,0;-5.3562,10.0223,0;-4.3716,9.8479,0;-5.5263,4.0951,0;-5.3519,5.0798,0;1.2983,7.4567,0;1.124,6.472,0;-4.0228,11.8173,0;-5.0075,11.9917,0;-5.1254,8.4581,0;-2.803,5.1362,0;-2.6404,8.1541,0;-2.7225,12.0948,0;-7.1586,8.4464,0;-6.4956,7.8892,0;-2.7566,14.3858,0;-3.6093,14.5368,0;-6.511,4.2695,0;-6.3366,5.2542,0;2.283,7.2823,0;2.1087,6.2976,0;-1.0044,5.2575,0;-3.7319,9.1589,0;-3.3719,6.5064,0;-4.7236,13.2108,0;-2.1653,12.7578,0;-6.9161,4.849,0;2.6882,6.7028,0;
Duplicates	CHEMBL5189861_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189861_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189861_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189861_s0_p7.sdf