CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195622_p7 (2538358)

Formula C₃₆H₅₆N₉O₉S

MW 790.95

InChIKey NPFAUGYEWVKESQ-SVGCCTIBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 112

Number_Heavy_Atoms 55

Number_Rings 3

Number_Bonds 114

Rotat_Bonds 32

Unbranched_Chain 5

Chiral_Centers 6

ONatoms 18

HB_Donor 11

HB_Acceptor 9

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -0.16

logP 0.356

PSA 330.97

MR 211.457

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.74627

PM7_Total_Energy_ev -9684.54487

PM7_Electronic_Energy_ev -131630.66054

PM7_Dipole_Debye 12.85547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.603

PM7_LUMO_Energy_ev -2.739

PM7_COSMO_Area_square_ang 617.24

PM7_COSMO_Volue_cubic_ang 953.27

PM7_Electron_Affinity_ev 2.739

PM7_Ionization_Energy_ev 10.603

PM7_Energy_Gap_ev 7.864

PM7_Global_Hardness_ev 3.932

PM7_Global_Softness_ev 0.254323499491353

PM7_Chemical_Potential_ev -6.671

PM7_Electronigativity_ev 6.671

PM7_Back_Donation_Energy_ev -0.983

PM7_Electrophilicity_ev 5.658982833163784

OPENEYE_Name (2~{R})-2-[[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-4-methyl-2-[[2-[[(2~{S})-pyrrolidin-1-ium-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxy-propanoyl]amino]-3-sulfanyl-propanoate

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])CS)CO)CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)CNC(=O)C3CCC[NH2+]3

Canonical_SMILES OC[C@@H](C(=O)N[C@H](C(=O)O)CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCC[NH2+]1)CC(C)C)CCCC[NH3+]

InChI 1/C36H55N9O9S/c1-20(2)14-26(41-30(47)17-40-31(48)24-11-7-13-38-24)33(50)43-27(15-21-16-39-23-9-4-3-8-22(21)23)34(51)42-25(10-5-6-12-37)32(49)44-28(18-46)35(52)45-29(19-55)36(53)54/h3-4,8-9,16,20,24-29,38-39,46,55H,5-7,10-15,17-19,37H2,1-2H3,(H,40,48)(H,41,47)(H,42,51)(H,43,50)(H,44,49)(H,45,52)(H,53,54)/p+1/fC36H56N9O9S/h37-38,40-45H/q+1

InChI_3D 1S/C36H55N9O9S/c1-20(2)14-26(41-30(47)17-40-31(48)24-11-7-13-38-24)33(50)43-27(15-21-16-39-23-9-4-3-8-22(21)23)34(51)42-25(10-5-6-12-37)32(49)44-28(18-46)35(52)45-29(19-55)36(53)54/h3-4,8-9,16,20,24-29,38-39,46,55H,5-7,10-15,17-19,37H2,1-2H3,(H,40,48)(H,41,47)(H,42,51)(H,43,50)(H,44,49)(H,45,52)(H,53,54)/p+2/t24-,25-,26-,27-,28-,29-/m0/s1

AuxInfo 1/1/N:20,21,1,2,24,25,16,3,4,26,17,28,18,27,22,5,23,29,30,36,7,6,8,19,32,33,31,34,35,10,9,12,13,11,14,15,39,38,37,40,41,43,42,44,45,54,47,46,49,50,48,51,52,53,55/E:(1,2)(53,54)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNNNNNOOOOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;;;s16;s16;s9s17;;;s7;s10;;s24;s24;;s25;;;s11s22;s12s26;s13s27;s14s29;s15s30;s20s21s27;s5s8;s18s19;s28;s9s23;s10s33;s13s31;s11s32;s12s34;s14s35;d9;d10;d11;d12;d13;d14;d15;s15;s29;s30;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s39;s40;s41;s42;s43;s44;s45;s54;s55;s38;s39;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;4.7281,-9.3775,0;3.132,-7.2674,0;4.4945,-2.619,0;6.6046,-1.0229,0;3.1833,-4.6221,0;9.2499,-1.0741,0;10.1,1.1641,0;6.3542,-12.2471,0;5.3748,-12.0378,0;6.8528,-11.3804,0;5.2688,-11.0419,0;5.7034,-5.9063,0;6.3455,-4.6463,0;3.2345,-1.9769,0;3.441,-8.2185,0;5.0356,.5703,0;4.7267,1.5213,0;5.3446,-.3808,0;4.4433,-5.2642,0;4.4177,2.4724,0;8.6078,-2.3342,0;11.36,.522,0;3.5435,-2.9279,0;5.6536,-1.3319,0;3.4922,-5.5732,0;8.2988,-1.3831,0;10.4089,.213,0;5.3944,-4.9553,0;2.6938,1.3169,0;6.1869,-10.6339,0;4.1087,3.4235,0;3.75,-9.1695,0;3.8012,-6.5243,0;3.8524,-3.879,0;4.7025,-1.6408,0;7.3478,-1.6921,0;9.4579,-.096,0;5.3973,-8.6344,0;2.1539,-7.0594,0;5.2377,-3.2881,0;6.8126,-.0448,0;2.2051,-4.4142,0;9.993,-1.7433,0;9.1218,1.372,0;10.7691,1.9072,0;8.9168,-3.2852,0;12.3111,.8309,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.1996,-12.7226,0;6.8111,-12.4502,0;4.8748,-12.0381,0;5.3224,-12.5351,0;7.2572,-11.6745,0;7.1884,-11.0097,0;4.7798,-11.1461,0;5.2278,-6.0608,0;6.1789,-5.7518,0;5.8578,-6.3819,0;6.4999,-5.1218,0;6.191,-4.1708,0;6.821,-4.4918,0;2.759,-2.1314,0;3.71,-1.8224,0;3.9165,-8.064,0;2.9655,-8.3729,0;5.5112,.7248,0;4.5601,.4158,0;5.2022,1.6758,0;4.2511,1.3669,0;5.8201,-.2263,0;4.8691,-.5353,0;4.5978,-5.7398,0;4.2888,-4.7887,0;4.8932,2.6269,0;3.9422,2.3179,0;9.0833,-2.1797,0;8.1323,-2.4887,0;11.2055,.9975,0;11.5145,.0464,0;3.0679,-3.0824,0;5.8081,-1.8074,0;3.0167,-5.7277,0;8.1443,-.9076,0;10.5634,-.2626,0;5.2399,-4.4797,0;2.8483,1.7924,0;6.5923,-10.3414,0;4.5843,3.578,0;3.6332,3.269,0;3.4154,-9.5411,0;4.2903,-6.6283,0;4.3415,-3.983,0;4.3309,-1.3063,0;7.2438,-2.1811,0;9.0863,.2386,0;9.4058,-3.3892,0;12.4151,1.32,0;5.9377,-10.2004,0;3.9542,3.899,0;

Duplicates CHEMBL5195622_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195622_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195622_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195622_p7.sdf

Formula	C₃₆H₅₆N₉O₉S
MW	790.95
InChIKey	NPFAUGYEWVKESQ-SVGCCTIBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	112
Number_Heavy_Atoms	55
Number_Rings	3
Number_Bonds	114
Rotat_Bonds	32
Unbranched_Chain	5
Chiral_Centers	6
ONatoms	18
HB_Donor	11
HB_Acceptor	9
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-0.16
logP	0.356
PSA	330.97
MR	211.457
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.74627
PM7_Total_Energy_ev	-9684.54487
PM7_Electronic_Energy_ev	-131630.66054
PM7_Dipole_Debye	12.85547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.603
PM7_LUMO_Energy_ev	-2.739
PM7_COSMO_Area_square_ang	617.24
PM7_COSMO_Volue_cubic_ang	953.27
PM7_Electron_Affinity_ev	2.739
PM7_Ionization_Energy_ev	10.603
PM7_Energy_Gap_ev	7.864
PM7_Global_Hardness_ev	3.932
PM7_Global_Softness_ev	0.254323499491353
PM7_Chemical_Potential_ev	-6.671
PM7_Electronigativity_ev	6.671
PM7_Back_Donation_Energy_ev	-0.983
PM7_Electrophilicity_ev	5.658982833163784
OPENEYE_Name	(2~{R})-2-[[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-4-methyl-2-[[2-[[(2~{S})-pyrrolidin-1-ium-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxy-propanoyl]amino]-3-sulfanyl-propanoate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])CS)CO)CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)CNC(=O)C3CCC[NH2+]3
Canonical_SMILES	OC[C@@H](C(=O)N[C@H](C(=O)O)CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCC[NH2+]1)CC(C)C)CCCC[NH3+]
InChI	1/C36H55N9O9S/c1-20(2)14-26(41-30(47)17-40-31(48)24-11-7-13-38-24)33(50)43-27(15-21-16-39-23-9-4-3-8-22(21)23)34(51)42-25(10-5-6-12-37)32(49)44-28(18-46)35(52)45-29(19-55)36(53)54/h3-4,8-9,16,20,24-29,38-39,46,55H,5-7,10-15,17-19,37H2,1-2H3,(H,40,48)(H,41,47)(H,42,51)(H,43,50)(H,44,49)(H,45,52)(H,53,54)/p+1/fC36H56N9O9S/h37-38,40-45H/q+1
InChI_3D	1S/C36H55N9O9S/c1-20(2)14-26(41-30(47)17-40-31(48)24-11-7-13-38-24)33(50)43-27(15-21-16-39-23-9-4-3-8-22(21)23)34(51)42-25(10-5-6-12-37)32(49)44-28(18-46)35(52)45-29(19-55)36(53)54/h3-4,8-9,16,20,24-29,38-39,46,55H,5-7,10-15,17-19,37H2,1-2H3,(H,40,48)(H,41,47)(H,42,51)(H,43,50)(H,44,49)(H,45,52)(H,53,54)/p+2/t24-,25-,26-,27-,28-,29-/m0/s1
AuxInfo	1/1/N:20,21,1,2,24,25,16,3,4,26,17,28,18,27,22,5,23,29,30,36,7,6,8,19,32,33,31,34,35,10,9,12,13,11,14,15,39,38,37,40,41,43,42,44,45,54,47,46,49,50,48,51,52,53,55/E:(1,2)(53,54)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNNNNNOOOOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;;;s16;s16;s9s17;;;s7;s10;;s24;s24;;s25;;;s11s22;s12s26;s13s27;s14s29;s15s30;s20s21s27;s5s8;s18s19;s28;s9s23;s10s33;s13s31;s11s32;s12s34;s14s35;d9;d10;d11;d12;d13;d14;d15;s15;s29;s30;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s39;s40;s41;s42;s43;s44;s45;s54;s55;s38;s39;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;4.7281,-9.3775,0;3.132,-7.2674,0;4.4945,-2.619,0;6.6046,-1.0229,0;3.1833,-4.6221,0;9.2499,-1.0741,0;10.1,1.1641,0;6.3542,-12.2471,0;5.3748,-12.0378,0;6.8528,-11.3804,0;5.2688,-11.0419,0;5.7034,-5.9063,0;6.3455,-4.6463,0;3.2345,-1.9769,0;3.441,-8.2185,0;5.0356,.5703,0;4.7267,1.5213,0;5.3446,-.3808,0;4.4433,-5.2642,0;4.4177,2.4724,0;8.6078,-2.3342,0;11.36,.522,0;3.5435,-2.9279,0;5.6536,-1.3319,0;3.4922,-5.5732,0;8.2988,-1.3831,0;10.4089,.213,0;5.3944,-4.9553,0;2.6938,1.3169,0;6.1869,-10.6339,0;4.1087,3.4235,0;3.75,-9.1695,0;3.8012,-6.5243,0;3.8524,-3.879,0;4.7025,-1.6408,0;7.3478,-1.6921,0;9.4579,-.096,0;5.3973,-8.6344,0;2.1539,-7.0594,0;5.2377,-3.2881,0;6.8126,-.0448,0;2.2051,-4.4142,0;9.993,-1.7433,0;9.1218,1.372,0;10.7691,1.9072,0;8.9168,-3.2852,0;12.3111,.8309,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.1996,-12.7226,0;6.8111,-12.4502,0;4.8748,-12.0381,0;5.3224,-12.5351,0;7.2572,-11.6745,0;7.1884,-11.0097,0;4.7798,-11.1461,0;5.2278,-6.0608,0;6.1789,-5.7518,0;5.8578,-6.3819,0;6.4999,-5.1218,0;6.191,-4.1708,0;6.821,-4.4918,0;2.759,-2.1314,0;3.71,-1.8224,0;3.9165,-8.064,0;2.9655,-8.3729,0;5.5112,.7248,0;4.5601,.4158,0;5.2022,1.6758,0;4.2511,1.3669,0;5.8201,-.2263,0;4.8691,-.5353,0;4.5978,-5.7398,0;4.2888,-4.7887,0;4.8932,2.6269,0;3.9422,2.3179,0;9.0833,-2.1797,0;8.1323,-2.4887,0;11.2055,.9975,0;11.5145,.0464,0;3.0679,-3.0824,0;5.8081,-1.8074,0;3.0167,-5.7277,0;8.1443,-.9076,0;10.5634,-.2626,0;5.2399,-4.4797,0;2.8483,1.7924,0;6.5923,-10.3414,0;4.5843,3.578,0;3.6332,3.269,0;3.4154,-9.5411,0;4.2903,-6.6283,0;4.3415,-3.983,0;4.3309,-1.3063,0;7.2438,-2.1811,0;9.0863,.2386,0;9.4058,-3.3892,0;12.4151,1.32,0;5.9377,-10.2004,0;3.9542,3.899,0;
Duplicates	CHEMBL5195622_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195622_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195622_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195622_p7.sdf