CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104052_p0_t1 (4178)

Formula C₃₃H₄₃N₁₂O₅

MW 687.78

InChIKey AWPSZBFASWADLU-PEDQILNINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 93

Number_Heavy_Atoms 50

Number_Rings 4

Number_Bonds 96

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 17

HB_Donor 9

HB_Acceptor 7

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -3.51

logP 2.6906

PSA 292.74

MR 184.068

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.19225

PM7_Total_Energy_ev -8340.4724

PM7_Electronic_Energy_ev -104449.33303

PM7_Dipole_Debye 6.17217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.302

PM7_LUMO_Energy_ev -2.497

PM7_COSMO_Area_square_ang 565

PM7_COSMO_Volue_cubic_ang 839.98

PM7_Electron_Affinity_ev 2.497

PM7_Ionization_Energy_ev 10.302

PM7_Energy_Gap_ev 7.805

PM7_Global_Hardness_ev 3.9025

PM7_Global_Softness_ev 0.25624599615631005

PM7_Chemical_Potential_ev -6.3995

PM7_Electronigativity_ev 6.3995

PM7_Back_Donation_Energy_ev -0.975625

PM7_Electrophilicity_ev 5.247098046124279

OPENEYE_Name [(4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-(1~{H}-imidazol-5-yl)propanoyl]amino]-3-(3-pyridyl)propanoyl]amino]-5-[[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentyl]-(diaminomethylene)ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)N)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(Cc3cccnc3)NC(=O)C(Cc4cnc[nH]4)NC(=O)C

Canonical_SMILES NC(=[NH]CCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc1[nH]cnc1)NC(=O)C)Cc1cccnc1)N

InChI 1/C33H42N12O5/c1-19(46)42-28(14-22-17-38-18-41-22)32(50)45-27(12-20-6-4-10-37-15-20)31(49)43-25(9-5-11-39-33(35)36)30(48)44-26(29(34)47)13-21-16-40-24-8-3-2-7-23(21)24/h2-4,6-8,10,15-18,25-28,40H,5,9,11-14H2,1H3,(H2,34,47)(H,38,41)(H,42,46)(H,43,49)(H,44,48)(H,45,50)(H4,35,36,39)/p+1/fC33H43N12O5/h39,41-45H,34-36H2/q+1

InChI_3D 1S/C33H43N12O5/c1-19(46)42-28(14-22-17-38-18-41-22)32(50)45-27(12-20-6-4-10-37-15-20)31(49)43-25(9-5-11-39-33(35)36)30(48)44-26(29(34)47)13-21-16-40-24-8-3-2-7-23(21)24/h2-4,6-8,10,15-18,25-28,39-40H,5,9,11-14,35-36H2,1H3,(H2,34,47)(H,38,41)(H,42,46)(H,43,49)(H,44,48)(H,45,50)/t25-,26-,27-,28-/m0/s1

AuxInfo 1/1/N:23,1,2,3,27,5,4,6,28,7,29,24,25,26,8,10,9,11,17,13,14,16,12,15,33,30,31,32,18,21,19,20,22,38,39,40,34,35,45,36,37,41,44,42,43,46,47,50,48,49/E:(35,36)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;;;d4;s5d8;d10s12;d6s12;d9;;;;;;;s17;s13;s14;s16;;s27;s27;s18s25;s19s24;s20s26;s21s28;d7s8;s9d11;s10s15;s11s16;s18;s22;s22;s17s32;s21s30;s20s31;s19s33;d22s29;d17;d18;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s36;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;/rC:;0,1.0058,0;9.7851,2.5131,0;.868,-.4978,0;8.8326,2.2082,0;.868,1.5138,0;9.9955,3.496,0;8.299,3.8593,0;2.8149,4.6443,0;3.2858,.5023,0;2.3115,3.1026,0;1.736,-.0012,0;8.0885,2.8764,0;2.6938,-.3125,0;1.736,1.0058,0;3.6222,4.054,0;5.8845,6.3661,0;3.6207,-3.1657,0;5.782,1.0756,0;5.8333,3.7209,0;4.4708,-.9275,0;7.2728,-2.6459,0;5.5755,7.3172,0;6.4241,2.3357,0;3.0028,-1.2636,0;4.5732,4.363,0;7.324,-.0006,0;6.3729,-.3096,0;7.633,-.9517,0;3.3117,-2.2146,0;5.4731,2.0267,0;5.5243,4.6719,0;5.4218,-.6186,0;9.2536,4.1741,0;2.0045,4.056,0;2.6938,1.3169,0;3.3159,3.1018,0;2.9515,-3.9088,0;7.5817,-3.597,0;6.2946,-2.4379,0;5.2153,5.623,0;4.2628,-1.9057,0;5.1641,2.9778,0;5.1129,.3325,0;7.9419,-1.9028,0;6.8626,6.1582,0;4.5988,-3.3737,0;6.7602,.8677,0;6.8114,3.5129,0;3.7277,-.2584,0;-.4327,-.2506,0;-.4337,1.2545,0;10.1556,2.1774,0;.8677,-.9978,0;8.7279,1.7193,0;.868,2.0138,0;10.4717,3.6484,0;7.9269,4.1933,0;2.8158,5.1443,0;3.7858,.5023,0;2.0168,2.6986,0;6.0511,7.4717,0;5.1,7.1627,0;5.421,7.7927,0;6.2697,2.8112,0;6.5786,1.8601,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.4187,4.8385,0;4.7277,3.8874,0;7.7995,.1539,0;7.1695,.4749,0;6.5274,-.7851,0;6.2184,.1659,0;8.1085,-.7972,0;7.1574,-1.1062,0;2.8362,-2.3691,0;4.9975,1.8722,0;5.9998,4.8264,0;5.5763,-1.0941,0;2.8483,1.7924,0;3.6102,2.6976,0;3.106,-4.3844,0;2.4625,-3.8048,0;8.0708,-3.7009,0;7.2471,-3.9685,0;5.96,-2.8095,0;6.1401,-1.9624,0;4.7263,5.727,0;4.6344,-2.2403,0;4.675,3.0817,0;4.6238,.4365,0;8.431,-2.0067,0;

Duplicates CHEMBL104052_p0_t1;CHEMBL104052_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104052_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104052_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104052_p0_t1.sdf

Formula	C₃₃H₄₃N₁₂O₅
MW	687.78
InChIKey	AWPSZBFASWADLU-PEDQILNINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	93
Number_Heavy_Atoms	50
Number_Rings	4
Number_Bonds	96
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	17
HB_Donor	9
HB_Acceptor	7
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-3.51
logP	2.6906
PSA	292.74
MR	184.068
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.19225
PM7_Total_Energy_ev	-8340.4724
PM7_Electronic_Energy_ev	-104449.33303
PM7_Dipole_Debye	6.17217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.302
PM7_LUMO_Energy_ev	-2.497
PM7_COSMO_Area_square_ang	565
PM7_COSMO_Volue_cubic_ang	839.98
PM7_Electron_Affinity_ev	2.497
PM7_Ionization_Energy_ev	10.302
PM7_Energy_Gap_ev	7.805
PM7_Global_Hardness_ev	3.9025
PM7_Global_Softness_ev	0.25624599615631005
PM7_Chemical_Potential_ev	-6.3995
PM7_Electronigativity_ev	6.3995
PM7_Back_Donation_Energy_ev	-0.975625
PM7_Electrophilicity_ev	5.247098046124279
OPENEYE_Name	[(4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-(1~{H}-imidazol-5-yl)propanoyl]amino]-3-(3-pyridyl)propanoyl]amino]-5-[[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentyl]-(diaminomethylene)ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)N)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(Cc3cccnc3)NC(=O)C(Cc4cnc[nH]4)NC(=O)C
Canonical_SMILES	NC(=[NH]CCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc1[nH]cnc1)NC(=O)C)Cc1cccnc1)N
InChI	1/C33H42N12O5/c1-19(46)42-28(14-22-17-38-18-41-22)32(50)45-27(12-20-6-4-10-37-15-20)31(49)43-25(9-5-11-39-33(35)36)30(48)44-26(29(34)47)13-21-16-40-24-8-3-2-7-23(21)24/h2-4,6-8,10,15-18,25-28,40H,5,9,11-14H2,1H3,(H2,34,47)(H,38,41)(H,42,46)(H,43,49)(H,44,48)(H,45,50)(H4,35,36,39)/p+1/fC33H43N12O5/h39,41-45H,34-36H2/q+1
InChI_3D	1S/C33H43N12O5/c1-19(46)42-28(14-22-17-38-18-41-22)32(50)45-27(12-20-6-4-10-37-15-20)31(49)43-25(9-5-11-39-33(35)36)30(48)44-26(29(34)47)13-21-16-40-24-8-3-2-7-23(21)24/h2-4,6-8,10,15-18,25-28,39-40H,5,9,11-14,35-36H2,1H3,(H2,34,47)(H,38,41)(H,42,46)(H,43,49)(H,44,48)(H,45,50)/t25-,26-,27-,28-/m0/s1
AuxInfo	1/1/N:23,1,2,3,27,5,4,6,28,7,29,24,25,26,8,10,9,11,17,13,14,16,12,15,33,30,31,32,18,21,19,20,22,38,39,40,34,35,45,36,37,41,44,42,43,46,47,50,48,49/E:(35,36)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;;;d4;s5d8;d10s12;d6s12;d9;;;;;;;s17;s13;s14;s16;;s27;s27;s18s25;s19s24;s20s26;s21s28;d7s8;s9d11;s10s15;s11s16;s18;s22;s22;s17s32;s21s30;s20s31;s19s33;d22s29;d17;d18;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s36;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;/rC:;0,1.0058,0;9.7851,2.5131,0;.868,-.4978,0;8.8326,2.2082,0;.868,1.5138,0;9.9955,3.496,0;8.299,3.8593,0;2.8149,4.6443,0;3.2858,.5023,0;2.3115,3.1026,0;1.736,-.0012,0;8.0885,2.8764,0;2.6938,-.3125,0;1.736,1.0058,0;3.6222,4.054,0;5.8845,6.3661,0;3.6207,-3.1657,0;5.782,1.0756,0;5.8333,3.7209,0;4.4708,-.9275,0;7.2728,-2.6459,0;5.5755,7.3172,0;6.4241,2.3357,0;3.0028,-1.2636,0;4.5732,4.363,0;7.324,-.0006,0;6.3729,-.3096,0;7.633,-.9517,0;3.3117,-2.2146,0;5.4731,2.0267,0;5.5243,4.6719,0;5.4218,-.6186,0;9.2536,4.1741,0;2.0045,4.056,0;2.6938,1.3169,0;3.3159,3.1018,0;2.9515,-3.9088,0;7.5817,-3.597,0;6.2946,-2.4379,0;5.2153,5.623,0;4.2628,-1.9057,0;5.1641,2.9778,0;5.1129,.3325,0;7.9419,-1.9028,0;6.8626,6.1582,0;4.5988,-3.3737,0;6.7602,.8677,0;6.8114,3.5129,0;3.7277,-.2584,0;-.4327,-.2506,0;-.4337,1.2545,0;10.1556,2.1774,0;.8677,-.9978,0;8.7279,1.7193,0;.868,2.0138,0;10.4717,3.6484,0;7.9269,4.1933,0;2.8158,5.1443,0;3.7858,.5023,0;2.0168,2.6986,0;6.0511,7.4717,0;5.1,7.1627,0;5.421,7.7927,0;6.2697,2.8112,0;6.5786,1.8601,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.4187,4.8385,0;4.7277,3.8874,0;7.7995,.1539,0;7.1695,.4749,0;6.5274,-.7851,0;6.2184,.1659,0;8.1085,-.7972,0;7.1574,-1.1062,0;2.8362,-2.3691,0;4.9975,1.8722,0;5.9998,4.8264,0;5.5763,-1.0941,0;2.8483,1.7924,0;3.6102,2.6976,0;3.106,-4.3844,0;2.4625,-3.8048,0;8.0708,-3.7009,0;7.2471,-3.9685,0;5.96,-2.8095,0;6.1401,-1.9624,0;4.7263,5.727,0;4.6344,-2.2403,0;4.675,3.0817,0;4.6238,.4365,0;8.431,-2.0067,0;
Duplicates	CHEMBL104052_p0_t1;CHEMBL104052_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104052_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104052_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104052_p0_t1.sdf