CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198445 (2541371)

Formula C₃₈H₅₇N₉O₁₁

MW 815.92

InChIKey MORIMCJHWVYCFR-NZRPGINKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 58

Number_Rings 2

Number_Bonds 116

Rotat_Bonds 32

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 20

HB_Donor 11

HB_Acceptor 11

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -1.54

logP 1.6448

PSA 320.11

MR 209.521

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -510.07652

PM7_Total_Energy_ev -10365.85174

PM7_Electronic_Energy_ev -124526.5381

PM7_Dipole_Debye 10.64844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev -0.337

PM7_COSMO_Area_square_ang 757.62

PM7_COSMO_Volue_cubic_ang 1019.66

PM7_Electron_Affinity_ev 0.337

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 8.303

PM7_Global_Hardness_ev 4.1515

PM7_Global_Softness_ev 0.24087679152113695

PM7_Chemical_Potential_ev -4.4885

PM7_Electronigativity_ev 4.4885

PM7_Back_Donation_Energy_ev -1.037875

PM7_Electrophilicity_ev 2.426428068168132

OPENEYE_Name (4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-methyl-butanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-[[(1~{S})-1-[[(1~{S})-2-[[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)N)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C

Canonical_SMILES OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)C)CC(C)C)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)C)C

InChI 1/C38H57N9O11/c1-18(2)14-28(36(56)41-20(5)33(53)45-27(32(39)52)15-23-16-40-25-11-9-8-10-24(23)25)46-35(55)26(12-13-30(50)51)44-37(57)29(17-48)47-34(54)21(6)42-38(58)31(19(3)4)43-22(7)49/h8-11,16,18-21,26-29,31,40,48H,12-15,17H2,1-7H3,(H2,39,52)(H,41,56)(H,42,58)(H,43,49)(H,44,57)(H,45,53)(H,46,55)(H,47,54)(H,50,51)/f/h41-47,50H,39H2

InChI_3D 1S/C38H57N9O11/c1-18(2)14-28(36(56)41-20(5)33(53)45-27(32(39)52)15-23-16-40-25-11-9-8-10-24(23)25)46-35(55)26(12-13-30(50)51)44-37(57)29(17-48)47-34(54)21(6)42-38(58)31(19(3)4)43-22(7)49/h8-11,16,18-21,26-29,31,40,48H,12-15,17H2,1-7H3,(H2,39,52)(H,41,56)(H,42,58)(H,43,49)(H,44,57)(H,45,53)(H,46,55)(H,47,54)(H,50,51)/t20-,21-,26-,27-,28-,29-,31-/m0/s1

AuxInfo 1/1/N:21,22,23,24,19,20,18,1,2,3,4,27,26,28,25,5,29,37,38,31,32,9,7,6,8,33,30,34,35,17,36,10,11,12,13,14,15,16,40,39,43,44,41,45,42,46,47,58,48,56,57,49,50,51,52,53,54,55/E:(1,2)(3,4)(50,51)/F:21,22,23,24,19,20,18,1,2,3,4,27,26,28,25,5,29,37,38,31,32,9,7,6,8,33,30,34,35,17,36,10,11,12,13,14,15,16,40,39,43,44,41,45,42,46,47,58,48,57,56,49,50,51,52,53,54,55/E:(1,2)(3,4)/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;;;;s9;;;;;;;s7;s17;s26;;;s10s25;s11s19;s12s20;s13s27;s14s28;s15s29;s16;s21s22s28;s23s24s36;s5s8;s10;s9s36;s11s30;s14s31;s16s32;s15s33;s13s34;s12s35;d9;d10;d11;d12;d13;d14;d15;d16;d17;s17;s29;s1;s2;s3;s4;s5;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s40;s41;s42;s43;s44;s45;s46;s47;s57;s58;/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;11.6105,1.5705,0;4.2628,-1.9057,0;2.1527,-3.5018,0;10.4471,-3.2572,0;7.0273,-5.5605,0;4.59,-4.5311,0;9.4177,-5.6945,0;11.4764,-.8199,0;7.1752,-8.385,0;10.8673,2.2397,0;2.2267,-4.914,0;10.3731,-1.8449,0;4.7379,-7.3557,0;3.3256,-7.4296,0;13.5579,-.0028,0;13.4839,1.4094,0;3.0028,-1.2636,0;7.8444,-7.6419,0;8.5135,-6.8988,0;4.664,-5.9434,0;10.83,-5.6205,0;3.3117,-2.2146,0;2.8958,-4.1709,0;11.1162,-2.5141,0;7.7704,-6.2296,0;5.3331,-5.2003,0;10.0869,-4.9514,0;12.1456,-.0768,0;3.9948,-6.6865,0;12.8148,.6663,0;2.6938,1.3169,0;4.4708,-.9275,0;11.4025,.5924,0;2.3607,-2.5236,0;3.6389,-4.8401,0;11.7854,-1.771,0;8.4396,-5.4865,0;6.0762,-5.8694,0;10.7561,-4.2083,0;12.5615,1.8795,0;5.0059,-2.5748,0;1.2016,-3.8107,0;9.4689,-3.0492,0;7.2353,-4.5823,0;4.798,-3.553,0;9.7267,-6.6456,0;10.4983,-.6119,0;6.1971,-8.1771,0;7.4842,-9.3361,0;11.5731,-6.2897,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;11.2019,2.6112,0;10.5328,1.8681,0;10.4958,2.5743,0;2.5982,-5.2486,0;1.8921,-5.2856,0;1.8551,-4.5794,0;10.0386,-2.2165,0;10.7077,-1.4734,0;10.0016,-1.5103,0;4.4033,-7.7272,0;5.0725,-6.9841,0;5.1095,-7.6903,0;3.6972,-7.7642,0;2.9541,-7.095,0;2.991,-7.8012,0;13.8925,.3687,0;13.2233,-.3744,0;13.9294,-.3374,0;13.8555,1.0749,0;13.1124,1.744,0;13.8185,1.781,0;2.5272,-1.4181,0;3.4783,-1.1091,0;7.4728,-7.3073,0;8.2159,-7.9765,0;8.8481,-6.5273,0;8.8851,-7.2334,0;4.2924,-5.6088,0;5.0355,-6.278,0;10.4954,-5.9921,0;11.1646,-5.249,0;3.4662,-2.6902,0;3.2304,-3.7994,0;11.4878,-2.8487,0;7.4358,-6.6012,0;5.6677,-4.8287,0;9.7153,-4.6168,0;12.5172,-.4114,0;3.6232,-6.3519,0;12.4432,1.0009,0;2.8483,1.7924,0;4.9463,-.7731,0;4.0992,-.593,0;10.927,.4379,0;1.9891,-2.189,0;3.535,-5.3292,0;12.2745,-1.8749,0;8.2851,-5.011,0;5.9722,-6.3585,0;11.2451,-4.3122,0;7.1496,-9.7077,0;11.4691,-6.7788,0;

Duplicates CHEMBL5198445

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198445.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198445.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198445.sdf

Formula	C₃₈H₅₇N₉O₁₁
MW	815.92
InChIKey	MORIMCJHWVYCFR-NZRPGINKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	58
Number_Rings	2
Number_Bonds	116
Rotat_Bonds	32
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	20
HB_Donor	11
HB_Acceptor	11
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-1.54
logP	1.6448
PSA	320.11
MR	209.521
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-510.07652
PM7_Total_Energy_ev	-10365.85174
PM7_Electronic_Energy_ev	-124526.5381
PM7_Dipole_Debye	10.64844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	-0.337
PM7_COSMO_Area_square_ang	757.62
PM7_COSMO_Volue_cubic_ang	1019.66
PM7_Electron_Affinity_ev	0.337
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	8.303
PM7_Global_Hardness_ev	4.1515
PM7_Global_Softness_ev	0.24087679152113695
PM7_Chemical_Potential_ev	-4.4885
PM7_Electronigativity_ev	4.4885
PM7_Back_Donation_Energy_ev	-1.037875
PM7_Electrophilicity_ev	2.426428068168132
OPENEYE_Name	(4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-methyl-butanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-[[(1~{S})-1-[[(1~{S})-2-[[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)N)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C
Canonical_SMILES	OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)C)CC(C)C)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)C)C
InChI	1/C38H57N9O11/c1-18(2)14-28(36(56)41-20(5)33(53)45-27(32(39)52)15-23-16-40-25-11-9-8-10-24(23)25)46-35(55)26(12-13-30(50)51)44-37(57)29(17-48)47-34(54)21(6)42-38(58)31(19(3)4)43-22(7)49/h8-11,16,18-21,26-29,31,40,48H,12-15,17H2,1-7H3,(H2,39,52)(H,41,56)(H,42,58)(H,43,49)(H,44,57)(H,45,53)(H,46,55)(H,47,54)(H,50,51)/f/h41-47,50H,39H2
InChI_3D	1S/C38H57N9O11/c1-18(2)14-28(36(56)41-20(5)33(53)45-27(32(39)52)15-23-16-40-25-11-9-8-10-24(23)25)46-35(55)26(12-13-30(50)51)44-37(57)29(17-48)47-34(54)21(6)42-38(58)31(19(3)4)43-22(7)49/h8-11,16,18-21,26-29,31,40,48H,12-15,17H2,1-7H3,(H2,39,52)(H,41,56)(H,42,58)(H,43,49)(H,44,57)(H,45,53)(H,46,55)(H,47,54)(H,50,51)/t20-,21-,26-,27-,28-,29-,31-/m0/s1
AuxInfo	1/1/N:21,22,23,24,19,20,18,1,2,3,4,27,26,28,25,5,29,37,38,31,32,9,7,6,8,33,30,34,35,17,36,10,11,12,13,14,15,16,40,39,43,44,41,45,42,46,47,58,48,56,57,49,50,51,52,53,54,55/E:(1,2)(3,4)(50,51)/F:21,22,23,24,19,20,18,1,2,3,4,27,26,28,25,5,29,37,38,31,32,9,7,6,8,33,30,34,35,17,36,10,11,12,13,14,15,16,40,39,43,44,41,45,42,46,47,58,48,57,56,49,50,51,52,53,54,55/E:(1,2)(3,4)/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;;;;s9;;;;;;;s7;s17;s26;;;s10s25;s11s19;s12s20;s13s27;s14s28;s15s29;s16;s21s22s28;s23s24s36;s5s8;s10;s9s36;s11s30;s14s31;s16s32;s15s33;s13s34;s12s35;d9;d10;d11;d12;d13;d14;d15;d16;d17;s17;s29;s1;s2;s3;s4;s5;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s40;s41;s42;s43;s44;s45;s46;s47;s57;s58;/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;11.6105,1.5705,0;4.2628,-1.9057,0;2.1527,-3.5018,0;10.4471,-3.2572,0;7.0273,-5.5605,0;4.59,-4.5311,0;9.4177,-5.6945,0;11.4764,-.8199,0;7.1752,-8.385,0;10.8673,2.2397,0;2.2267,-4.914,0;10.3731,-1.8449,0;4.7379,-7.3557,0;3.3256,-7.4296,0;13.5579,-.0028,0;13.4839,1.4094,0;3.0028,-1.2636,0;7.8444,-7.6419,0;8.5135,-6.8988,0;4.664,-5.9434,0;10.83,-5.6205,0;3.3117,-2.2146,0;2.8958,-4.1709,0;11.1162,-2.5141,0;7.7704,-6.2296,0;5.3331,-5.2003,0;10.0869,-4.9514,0;12.1456,-.0768,0;3.9948,-6.6865,0;12.8148,.6663,0;2.6938,1.3169,0;4.4708,-.9275,0;11.4025,.5924,0;2.3607,-2.5236,0;3.6389,-4.8401,0;11.7854,-1.771,0;8.4396,-5.4865,0;6.0762,-5.8694,0;10.7561,-4.2083,0;12.5615,1.8795,0;5.0059,-2.5748,0;1.2016,-3.8107,0;9.4689,-3.0492,0;7.2353,-4.5823,0;4.798,-3.553,0;9.7267,-6.6456,0;10.4983,-.6119,0;6.1971,-8.1771,0;7.4842,-9.3361,0;11.5731,-6.2897,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;11.2019,2.6112,0;10.5328,1.8681,0;10.4958,2.5743,0;2.5982,-5.2486,0;1.8921,-5.2856,0;1.8551,-4.5794,0;10.0386,-2.2165,0;10.7077,-1.4734,0;10.0016,-1.5103,0;4.4033,-7.7272,0;5.0725,-6.9841,0;5.1095,-7.6903,0;3.6972,-7.7642,0;2.9541,-7.095,0;2.991,-7.8012,0;13.8925,.3687,0;13.2233,-.3744,0;13.9294,-.3374,0;13.8555,1.0749,0;13.1124,1.744,0;13.8185,1.781,0;2.5272,-1.4181,0;3.4783,-1.1091,0;7.4728,-7.3073,0;8.2159,-7.9765,0;8.8481,-6.5273,0;8.8851,-7.2334,0;4.2924,-5.6088,0;5.0355,-6.278,0;10.4954,-5.9921,0;11.1646,-5.249,0;3.4662,-2.6902,0;3.2304,-3.7994,0;11.4878,-2.8487,0;7.4358,-6.6012,0;5.6677,-4.8287,0;9.7153,-4.6168,0;12.5172,-.4114,0;3.6232,-6.3519,0;12.4432,1.0009,0;2.8483,1.7924,0;4.9463,-.7731,0;4.0992,-.593,0;10.927,.4379,0;1.9891,-2.189,0;3.535,-5.3292,0;12.2745,-1.8749,0;8.2851,-5.011,0;5.9722,-6.3585,0;11.2451,-4.3122,0;7.1496,-9.7077,0;11.4691,-6.7788,0;
Duplicates	CHEMBL5198445
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198445.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198445.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198445.sdf