CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105491_p0 (5696)

Formula C₃₆H₇₀N₁₀O₈

MW 771.01

InChIKey LSSUVKDIIVBTSI-LRPOVMJPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 123

Rotat_Bonds 36

Unbranched_Chain 5

Chiral_Centers 7

ONatoms 18

HB_Donor 11

HB_Acceptor 8

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -0.07

logP 3.9727

PSA 315.98

MR 205.778

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -435.42352

PM7_Total_Energy_ev -9596.12178

PM7_Electronic_Energy_ev -113587.88177

PM7_Dipole_Debye 4.09472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.509

PM7_LUMO_Energy_ev 0.304

PM7_COSMO_Area_square_ang 831.48

PM7_COSMO_Volue_cubic_ang 1039.66

PM7_Electron_Affinity_ev -0.304

PM7_Ionization_Energy_ev 9.509

PM7_Energy_Gap_ev 9.813

PM7_Global_Hardness_ev 4.9065

PM7_Global_Softness_ev 0.2038112707632732

PM7_Chemical_Potential_ev -4.6025

PM7_Electronigativity_ev 4.6025

PM7_Back_Donation_Energy_ev -1.226625

PM7_Electrophilicity_ev 2.1586677111994295

OPENEYE_Name (2~{S})-6-amino-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-amino-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2,6-diaminohexanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]hexanoic acid

SMILES C(=O)(C(C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)N)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCCN)C)CC(C)C)CCCCN

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)N)CC(C)C)C

InChI 1/C36H70N10O8/c1-21(2)19-28(45-32(49)25(40)13-7-10-16-37)34(51)41-23(5)30(47)43-26(14-8-11-17-38)33(50)46-29(20-22(3)4)35(52)42-24(6)31(48)44-27(36(53)54)15-9-12-18-39/h21-29H,7-20,37-40H2,1-6H3,(H,41,51)(H,42,52)(H,43,47)(H,44,48)(H,45,49)(H,46,50)(H,53,54)/f/h41-46,53H

InChI_3D 1S/C36H70N10O8/c1-21(2)19-28(45-32(49)25(40)13-7-10-16-37)34(51)41-23(5)30(47)43-26(14-8-11-17-38)33(50)46-29(20-22(3)4)35(52)42-24(6)31(48)44-27(36(53)54)15-9-12-18-39/h21-29H,7-20,37-40H2,1-6H3,(H,41,51)(H,42,52)(H,43,47)(H,44,48)(H,45,49)(H,46,50)(H,53,54)/t23-,24-,25-,26-,27-,28-,29-/m0/s1

AuxInfo 1/1/N:10,11,12,13,8,9,14,15,16,17,18,19,20,21,22,25,26,27,23,24,35,36,28,33,29,30,34,31,32,1,6,2,3,4,5,7,37,38,39,40,41,45,42,46,43,44,47,52,48,49,50,51,53,54/E:(1,2)(3,4)(53,54)/F:10,11,12,13,8,9,14,15,16,17,18,19,20,21,22,25,26,27,23,24,35,36,28,33,29,30,34,31,32,1,6,2,3,4,5,7,37,38,39,40,41,45,42,46,43,44,47,52,48,49,50,51,54,53/E:(1,2)(3,4)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;s14;s15;s16;s14;s15;s16;;;s17;s18;s19;s1s8;s2s20;s3s21;s4s23;s5s24;s6s9;s7s22;s10s11s23;s12s13s24;s25;s26;s27;s29;s4s28;s1s30;s2s31;s3s32;s5s33;s6s34;d1;d2;d3;d4;d5;d6;d7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s54;/rC:;-4.8301,-.366,0;.5,2.5981,0;-2.2321,-.866,0;1.134,3.9641,0;.7679,6.3301,0;-.0981,8.5622,0;.366,-1.366,0;-.5981,5.9641,0;-2.9641,1.866,0;-1.5981,2.2321,0;4.2321,3.3301,0;4.5981,1.9641,0;-6.6962,-1.5981,0;1.7321,.7321,0;1.7679,9.7942,0;-7.1962,-2.4641,0;2.5981,.2321,0;2.2679,10.6603,0;-6.1962,-.7321,0;.866,1.2321,0;1.2679,8.9282,0;-2.5981,.5,0;2.866,2.9641,0;-7.6962,-3.3301,0;3.4641,-.2679,0;2.7679,11.5263,0;-.5,-.866,0;-5.6962,.134,0;0,1.7321,0;-3.0981,-.366,0;2,3.4641,0;.2679,5.4641,0;.7679,8.0622,0;-2.0981,1.366,0;3.7321,2.4641,0;-8.1961,-4.1962,0;4.3301,-.768,0;3.2679,12.3923,0;-6.5622,.634,0;-1.366,-.366,0;-.5,.866,0;-3.9641,.134,0;1.5,2.5981,0;1.134,4.9641,0;.2679,7.1962,0;1,0,0;-4.8301,-1.366,0;0,3.4641,0;-2.2321,-1.866,0;.2679,3.4641,0;1.7679,6.3301,0;-.9641,8.0622,0;-.0981,9.5622,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.8481,5.5311,0;-.3481,6.3971,0;-1.0311,6.2141,0;-3.2141,1.433,0;-2.7141,2.299,0;-3.3971,2.116,0;-2.0311,2.4821,0;-1.1651,1.9821,0;-1.3481,2.6651,0;3.799,3.5801,0;4.6651,3.0801,0;4.4821,3.7631,0;4.8481,2.3971,0;4.3481,1.5311,0;5.0311,1.7141,0;-7.1292,-1.3481,0;-6.2631,-1.8481,0;1.4821,.299,0;1.9821,1.1651,0;2.201,9.5442,0;1.3349,10.0442,0;-7.6292,-2.2141,0;-6.7631,-2.7141,0;2.8481,.6651,0;2.3481,-.201,0;1.8349,10.9103,0;2.701,10.4103,0;-6.6292,-.4821,0;-5.7631,-.9821,0;.616,.799,0;1.116,1.6651,0;.8349,9.1782,0;1.701,8.6782,0;-3.0311,.75,0;-2.1651,.25,0;2.616,2.5311,0;3.116,3.3971,0;-8.1292,-3.0801,0;-7.2631,-3.5801,0;3.7141,.1651,0;3.2141,-.701,0;2.3349,11.7763,0;3.201,11.2763,0;-.75,-1.299,0;-5.4462,.567,0;-.433,1.9821,0;-3.3481,-.799,0;2.25,3.8971,0;.0179,5.0311,0;1.201,7.8122,0;-1.6651,1.116,0;3.4821,2.0311,0;-8.6961,-4.1962,0;-7.9461,-4.6292,0;4.7631,-.518,0;4.3301,-1.268,0;3.0179,12.8253,0;3.7679,12.3923,0;-6.9952,.384,0;-6.5622,1.134,0;-1.366,.134,0;-1,.866,0;-3.9641,.634,0;1.75,2.1651,0;1.567,5.2141,0;-.2321,7.1962,0;-.5311,9.8122,0;

Duplicates CHEMBL105491_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105491_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105491_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105491_p0.sdf

Formula	C₃₆H₇₀N₁₀O₈
MW	771.01
InChIKey	LSSUVKDIIVBTSI-LRPOVMJPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	123
Rotat_Bonds	36
Unbranched_Chain	5
Chiral_Centers	7
ONatoms	18
HB_Donor	11
HB_Acceptor	8
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-0.07
logP	3.9727
PSA	315.98
MR	205.778
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-435.42352
PM7_Total_Energy_ev	-9596.12178
PM7_Electronic_Energy_ev	-113587.88177
PM7_Dipole_Debye	4.09472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.509
PM7_LUMO_Energy_ev	0.304
PM7_COSMO_Area_square_ang	831.48
PM7_COSMO_Volue_cubic_ang	1039.66
PM7_Electron_Affinity_ev	-0.304
PM7_Ionization_Energy_ev	9.509
PM7_Energy_Gap_ev	9.813
PM7_Global_Hardness_ev	4.9065
PM7_Global_Softness_ev	0.2038112707632732
PM7_Chemical_Potential_ev	-4.6025
PM7_Electronigativity_ev	4.6025
PM7_Back_Donation_Energy_ev	-1.226625
PM7_Electrophilicity_ev	2.1586677111994295
OPENEYE_Name	(2~{S})-6-amino-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-amino-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2,6-diaminohexanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]hexanoic acid
SMILES	C(=O)(C(C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)N)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCCN)C)CC(C)C)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)N)CC(C)C)C
InChI	1/C36H70N10O8/c1-21(2)19-28(45-32(49)25(40)13-7-10-16-37)34(51)41-23(5)30(47)43-26(14-8-11-17-38)33(50)46-29(20-22(3)4)35(52)42-24(6)31(48)44-27(36(53)54)15-9-12-18-39/h21-29H,7-20,37-40H2,1-6H3,(H,41,51)(H,42,52)(H,43,47)(H,44,48)(H,45,49)(H,46,50)(H,53,54)/f/h41-46,53H
InChI_3D	1S/C36H70N10O8/c1-21(2)19-28(45-32(49)25(40)13-7-10-16-37)34(51)41-23(5)30(47)43-26(14-8-11-17-38)33(50)46-29(20-22(3)4)35(52)42-24(6)31(48)44-27(36(53)54)15-9-12-18-39/h21-29H,7-20,37-40H2,1-6H3,(H,41,51)(H,42,52)(H,43,47)(H,44,48)(H,45,49)(H,46,50)(H,53,54)/t23-,24-,25-,26-,27-,28-,29-/m0/s1
AuxInfo	1/1/N:10,11,12,13,8,9,14,15,16,17,18,19,20,21,22,25,26,27,23,24,35,36,28,33,29,30,34,31,32,1,6,2,3,4,5,7,37,38,39,40,41,45,42,46,43,44,47,52,48,49,50,51,53,54/E:(1,2)(3,4)(53,54)/F:10,11,12,13,8,9,14,15,16,17,18,19,20,21,22,25,26,27,23,24,35,36,28,33,29,30,34,31,32,1,6,2,3,4,5,7,37,38,39,40,41,45,42,46,43,44,47,52,48,49,50,51,54,53/E:(1,2)(3,4)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;s14;s15;s16;s14;s15;s16;;;s17;s18;s19;s1s8;s2s20;s3s21;s4s23;s5s24;s6s9;s7s22;s10s11s23;s12s13s24;s25;s26;s27;s29;s4s28;s1s30;s2s31;s3s32;s5s33;s6s34;d1;d2;d3;d4;d5;d6;d7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s54;/rC:;-4.8301,-.366,0;.5,2.5981,0;-2.2321,-.866,0;1.134,3.9641,0;.7679,6.3301,0;-.0981,8.5622,0;.366,-1.366,0;-.5981,5.9641,0;-2.9641,1.866,0;-1.5981,2.2321,0;4.2321,3.3301,0;4.5981,1.9641,0;-6.6962,-1.5981,0;1.7321,.7321,0;1.7679,9.7942,0;-7.1962,-2.4641,0;2.5981,.2321,0;2.2679,10.6603,0;-6.1962,-.7321,0;.866,1.2321,0;1.2679,8.9282,0;-2.5981,.5,0;2.866,2.9641,0;-7.6962,-3.3301,0;3.4641,-.2679,0;2.7679,11.5263,0;-.5,-.866,0;-5.6962,.134,0;0,1.7321,0;-3.0981,-.366,0;2,3.4641,0;.2679,5.4641,0;.7679,8.0622,0;-2.0981,1.366,0;3.7321,2.4641,0;-8.1961,-4.1962,0;4.3301,-.768,0;3.2679,12.3923,0;-6.5622,.634,0;-1.366,-.366,0;-.5,.866,0;-3.9641,.134,0;1.5,2.5981,0;1.134,4.9641,0;.2679,7.1962,0;1,0,0;-4.8301,-1.366,0;0,3.4641,0;-2.2321,-1.866,0;.2679,3.4641,0;1.7679,6.3301,0;-.9641,8.0622,0;-.0981,9.5622,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.8481,5.5311,0;-.3481,6.3971,0;-1.0311,6.2141,0;-3.2141,1.433,0;-2.7141,2.299,0;-3.3971,2.116,0;-2.0311,2.4821,0;-1.1651,1.9821,0;-1.3481,2.6651,0;3.799,3.5801,0;4.6651,3.0801,0;4.4821,3.7631,0;4.8481,2.3971,0;4.3481,1.5311,0;5.0311,1.7141,0;-7.1292,-1.3481,0;-6.2631,-1.8481,0;1.4821,.299,0;1.9821,1.1651,0;2.201,9.5442,0;1.3349,10.0442,0;-7.6292,-2.2141,0;-6.7631,-2.7141,0;2.8481,.6651,0;2.3481,-.201,0;1.8349,10.9103,0;2.701,10.4103,0;-6.6292,-.4821,0;-5.7631,-.9821,0;.616,.799,0;1.116,1.6651,0;.8349,9.1782,0;1.701,8.6782,0;-3.0311,.75,0;-2.1651,.25,0;2.616,2.5311,0;3.116,3.3971,0;-8.1292,-3.0801,0;-7.2631,-3.5801,0;3.7141,.1651,0;3.2141,-.701,0;2.3349,11.7763,0;3.201,11.2763,0;-.75,-1.299,0;-5.4462,.567,0;-.433,1.9821,0;-3.3481,-.799,0;2.25,3.8971,0;.0179,5.0311,0;1.201,7.8122,0;-1.6651,1.116,0;3.4821,2.0311,0;-8.6961,-4.1962,0;-7.9461,-4.6292,0;4.7631,-.518,0;4.3301,-1.268,0;3.0179,12.8253,0;3.7679,12.3923,0;-6.9952,.384,0;-6.5622,1.134,0;-1.366,.134,0;-1,.866,0;-3.9641,.634,0;1.75,2.1651,0;1.567,5.2141,0;-.2321,7.1962,0;-.5311,9.8122,0;
Duplicates	CHEMBL105491_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105491_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105491_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105491_p0.sdf