CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185257_s0_p7 (2527020)

Formula C₃₆H₆₂N₁₀O₄

MW 698.95

InChIKey OSFNJPNSSGFOBB-UFTNVBLBNA-R

Entry_Date 2023-09-01

Net_Charge 4

Number_Atoms 112

Number_Heavy_Atoms 50

Number_Rings 2

Number_Bonds 113

Rotat_Bonds 29

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 14

HB_Donor 9

HB_Acceptor 4

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 1.16

logP 0.7008

PSA 240.19

MR 200.768

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 565.05968

PM7_Total_Energy_ev -8272.03652

PM7_Electronic_Energy_ev -95950.59762

PM7_Dipole_Debye 31.78962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.218

PM7_LUMO_Energy_ev -7.734

PM7_COSMO_Area_square_ang 751.93

PM7_COSMO_Volue_cubic_ang 916.67

PM7_Electron_Affinity_ev 7.734

PM7_Ionization_Energy_ev 16.218

PM7_Energy_Gap_ev 8.484

PM7_Global_Hardness_ev 4.242

PM7_Global_Softness_ev 0.23573785950023574

PM7_Chemical_Potential_ev -11.976

PM7_Electronigativity_ev 11.976

PM7_Back_Donation_Energy_ev -1.0605

PM7_Electrophilicity_ev 16.905301272984442

OPENEYE_Name [4-[[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[(2-phenylacetyl)amino]hexanoyl]amino]hexanoyl]amino]pentanoyl]amino]methyl]phenyl]methyl-dimethyl-ammonium

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCc2ccc(cc2)C[NH+](C)C)CCCNC(=[NH2+])N)CCCC[NH3+])CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C[NH+](C)C)CCCNC(=[NH2])N)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCC[NH3+]

InChI 1/C36H58N10O4/c1-46(2)25-28-18-16-27(17-19-28)24-42-33(48)29(15-10-22-41-36(39)40)44-35(50)31(14-7-9-21-38)45-34(49)30(13-6-8-20-37)43-32(47)23-26-11-4-3-5-12-26/h3-5,11-12,16-19,29-31H,6-10,13-15,20-25,37-38H2,1-2H3,(H,42,48)(H,43,47)(H,44,50)(H,45,49)(H4,39,40,41)/p+4/fC36H62N10O4/h37-38,41-46H,39-40H2/q+4

InChI_3D 1S/C36H59N10O4/c1-46(2)25-28-18-16-27(17-19-28)24-42-33(48)29(15-10-22-41-36(39)40)44-35(50)31(14-7-9-21-38)45-34(49)30(13-6-8-20-37)43-32(47)23-26-11-4-3-5-12-26/h3-5,11-12,16-19,29-31,41H,6-10,13-15,20-25,37-40H2,1-2H3,(H,42,48)(H,43,47)(H,44,50)(H,45,49)/p+3/t29-,30-,31-/m0/s1

AuxInfo 1/1/N:18,19,1,2,3,24,23,26,25,27,4,5,29,28,30,6,7,8,9,32,31,33,20,21,22,10,11,12,34,36,35,13,14,16,15,17,40,39,37,38,45,41,42,43,44,46,47,48,50,49/E:(1,2)(4,5)(11,12)(16,17)(18,19)(39,40)/F:m/E:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+N+NNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;s10s13;s11;s12;;;s23;s24;;s23;s24;s27;s25;s26;s27;s14s30;s15s28;s16s29;d17;s17;s31;s32;s14s21;s13s36;s15s34;s16s35;s17s33;s18s19s22;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s37;s39;s40;s46;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-7.5956,4.7769,0;-7.5956,6.5119,0;-8.6008,4.7769,0;-8.6008,6.5119,0;0,2.0104,0;-7.0981,5.6444,0;-9.1085,5.6444,0;0,4.0104,0;-4.5981,6.5104,0;-3.366,7.3764,0;-1.866,5.5104,0;-6.5981,11.7066,0;-11.1085,4.6444,0;-12.1085,5.6444,0;0,3.0104,0;-6.0981,5.6444,0;-10.1085,5.6444,0;-3.366,4.3764,0;-.866,7.5104,0;-3.366,3.3764,0;.134,7.5104,0;-6.0981,9.1085,0;-3.366,5.3764,0;-.866,6.5104,0;-5.5981,8.2425,0;-3.366,2.3764,0;1.134,7.5104,0;-6.5981,9.9745,0;-5.0981,7.3764,0;-3.366,6.3764,0;-.866,5.5104,0;-5.5981,11.7066,0;-7.0981,12.5726,0;-3.366,1.3764,0;2.134,7.5104,0;-5.0981,5.6444,0;-.866,4.5104,0;-4.2321,7.8764,0;-2.366,6.3764,0;-7.0981,10.8405,0;-11.1085,5.6444,0;.866,4.5104,0;-3.5981,6.5104,0;-2.5,7.8764,0;-2.366,4.6444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.3449,4.3442,0;-7.3449,6.9445,0;-8.8495,4.3431,0;-8.8495,6.9456,0;-10.6085,4.6444,0;-11.6085,4.6444,0;-11.1085,4.1444,0;-12.1085,5.1444,0;-12.1085,6.1444,0;-12.6085,5.6444,0;-.5,3.0104,0;.5,3.0104,0;-6.0981,6.1444,0;-6.0981,5.1444,0;-10.1085,5.1444,0;-10.1085,6.1444,0;-3.866,4.3764,0;-2.866,4.3764,0;-1.366,7.5104,0;-.866,8.0104,0;-2.866,3.3764,0;-3.866,3.3764,0;.134,7.0104,0;.134,8.0104,0;-5.6651,9.3585,0;-6.5311,8.8585,0;-3.866,5.3764,0;-2.866,5.3764,0;-1.366,6.5104,0;-.366,6.5104,0;-6.0311,7.9925,0;-5.1651,8.4925,0;-2.866,2.3764,0;-3.866,2.3764,0;1.134,7.0104,0;1.134,8.0104,0;-6.1651,10.2245,0;-7.0311,9.7245,0;-5.5311,7.1264,0;-3.866,6.3764,0;-.366,5.5104,0;-5.3481,11.2735,0;-6.8481,13.0056,0;-7.5981,12.5726,0;-2.866,1.3764,0;-3.866,1.3764,0;2.134,7.0104,0;2.134,8.0104,0;-4.8481,5.2114,0;-1.299,4.2604,0;-4.2321,8.3764,0;-2.116,6.8094,0;-7.5981,10.8405,0;-5.3481,12.1396,0;-3.366,.8764,0;2.634,7.5104,0;-11.1085,6.1444,0;

Duplicates CHEMBL5185257_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185257_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185257_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185257_s0_p7.sdf

Formula	C₃₆H₆₂N₁₀O₄
MW	698.95
InChIKey	OSFNJPNSSGFOBB-UFTNVBLBNA-R
Entry_Date	2023-09-01
Net_Charge	4
Number_Atoms	112
Number_Heavy_Atoms	50
Number_Rings	2
Number_Bonds	113
Rotat_Bonds	29
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	14
HB_Donor	9
HB_Acceptor	4
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	1.16
logP	0.7008
PSA	240.19
MR	200.768
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	565.05968
PM7_Total_Energy_ev	-8272.03652
PM7_Electronic_Energy_ev	-95950.59762
PM7_Dipole_Debye	31.78962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.218
PM7_LUMO_Energy_ev	-7.734
PM7_COSMO_Area_square_ang	751.93
PM7_COSMO_Volue_cubic_ang	916.67
PM7_Electron_Affinity_ev	7.734
PM7_Ionization_Energy_ev	16.218
PM7_Energy_Gap_ev	8.484
PM7_Global_Hardness_ev	4.242
PM7_Global_Softness_ev	0.23573785950023574
PM7_Chemical_Potential_ev	-11.976
PM7_Electronigativity_ev	11.976
PM7_Back_Donation_Energy_ev	-1.0605
PM7_Electrophilicity_ev	16.905301272984442
OPENEYE_Name	[4-[[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[(2-phenylacetyl)amino]hexanoyl]amino]hexanoyl]amino]pentanoyl]amino]methyl]phenyl]methyl-dimethyl-ammonium
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCc2ccc(cc2)C[NH+](C)C)CCCNC(=[NH2+])N)CCCC[NH3+])CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C[NH+](C)C)CCCNC(=[NH2])N)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCC[NH3+]
InChI	1/C36H58N10O4/c1-46(2)25-28-18-16-27(17-19-28)24-42-33(48)29(15-10-22-41-36(39)40)44-35(50)31(14-7-9-21-38)45-34(49)30(13-6-8-20-37)43-32(47)23-26-11-4-3-5-12-26/h3-5,11-12,16-19,29-31H,6-10,13-15,20-25,37-38H2,1-2H3,(H,42,48)(H,43,47)(H,44,50)(H,45,49)(H4,39,40,41)/p+4/fC36H62N10O4/h37-38,41-46H,39-40H2/q+4
InChI_3D	1S/C36H59N10O4/c1-46(2)25-28-18-16-27(17-19-28)24-42-33(48)29(15-10-22-41-36(39)40)44-35(50)31(14-7-9-21-38)45-34(49)30(13-6-8-20-37)43-32(47)23-26-11-4-3-5-12-26/h3-5,11-12,16-19,29-31,41H,6-10,13-15,20-25,37-40H2,1-2H3,(H,42,48)(H,43,47)(H,44,50)(H,45,49)/p+3/t29-,30-,31-/m0/s1
AuxInfo	1/1/N:18,19,1,2,3,24,23,26,25,27,4,5,29,28,30,6,7,8,9,32,31,33,20,21,22,10,11,12,34,36,35,13,14,16,15,17,40,39,37,38,45,41,42,43,44,46,47,48,50,49/E:(1,2)(4,5)(11,12)(16,17)(18,19)(39,40)/F:m/E:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+N+NNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;s10s13;s11;s12;;;s23;s24;;s23;s24;s27;s25;s26;s27;s14s30;s15s28;s16s29;d17;s17;s31;s32;s14s21;s13s36;s15s34;s16s35;s17s33;s18s19s22;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s37;s39;s40;s46;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-7.5956,4.7769,0;-7.5956,6.5119,0;-8.6008,4.7769,0;-8.6008,6.5119,0;0,2.0104,0;-7.0981,5.6444,0;-9.1085,5.6444,0;0,4.0104,0;-4.5981,6.5104,0;-3.366,7.3764,0;-1.866,5.5104,0;-6.5981,11.7066,0;-11.1085,4.6444,0;-12.1085,5.6444,0;0,3.0104,0;-6.0981,5.6444,0;-10.1085,5.6444,0;-3.366,4.3764,0;-.866,7.5104,0;-3.366,3.3764,0;.134,7.5104,0;-6.0981,9.1085,0;-3.366,5.3764,0;-.866,6.5104,0;-5.5981,8.2425,0;-3.366,2.3764,0;1.134,7.5104,0;-6.5981,9.9745,0;-5.0981,7.3764,0;-3.366,6.3764,0;-.866,5.5104,0;-5.5981,11.7066,0;-7.0981,12.5726,0;-3.366,1.3764,0;2.134,7.5104,0;-5.0981,5.6444,0;-.866,4.5104,0;-4.2321,7.8764,0;-2.366,6.3764,0;-7.0981,10.8405,0;-11.1085,5.6444,0;.866,4.5104,0;-3.5981,6.5104,0;-2.5,7.8764,0;-2.366,4.6444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.3449,4.3442,0;-7.3449,6.9445,0;-8.8495,4.3431,0;-8.8495,6.9456,0;-10.6085,4.6444,0;-11.6085,4.6444,0;-11.1085,4.1444,0;-12.1085,5.1444,0;-12.1085,6.1444,0;-12.6085,5.6444,0;-.5,3.0104,0;.5,3.0104,0;-6.0981,6.1444,0;-6.0981,5.1444,0;-10.1085,5.1444,0;-10.1085,6.1444,0;-3.866,4.3764,0;-2.866,4.3764,0;-1.366,7.5104,0;-.866,8.0104,0;-2.866,3.3764,0;-3.866,3.3764,0;.134,7.0104,0;.134,8.0104,0;-5.6651,9.3585,0;-6.5311,8.8585,0;-3.866,5.3764,0;-2.866,5.3764,0;-1.366,6.5104,0;-.366,6.5104,0;-6.0311,7.9925,0;-5.1651,8.4925,0;-2.866,2.3764,0;-3.866,2.3764,0;1.134,7.0104,0;1.134,8.0104,0;-6.1651,10.2245,0;-7.0311,9.7245,0;-5.5311,7.1264,0;-3.866,6.3764,0;-.366,5.5104,0;-5.3481,11.2735,0;-6.8481,13.0056,0;-7.5981,12.5726,0;-2.866,1.3764,0;-3.866,1.3764,0;2.134,7.0104,0;2.134,8.0104,0;-4.8481,5.2114,0;-1.299,4.2604,0;-4.2321,8.3764,0;-2.116,6.8094,0;-7.5981,10.8405,0;-5.3481,12.1396,0;-3.366,.8764,0;2.634,7.5104,0;-11.1085,6.1444,0;
Duplicates	CHEMBL5185257_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185257_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185257_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185257_s0_p7.sdf