CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102324 (2476)

Formula C₂₇H₄₅N₅O₉

MW 583.68

InChIKey VRSTZDVILMURLO-NTUOTMTBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 41

Number_Rings 1

Number_Bonds 86

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.33

logP 1.5011

PSA 211.31

MR 152.35

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -457.48511

PM7_Total_Energy_ev -7516.74679

PM7_Electronic_Energy_ev -78718.31186

PM7_Dipole_Debye 3.95254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.478

PM7_LUMO_Energy_ev 0.297

PM7_COSMO_Area_square_ang 574.41

PM7_COSMO_Volue_cubic_ang 743.11

PM7_Electron_Affinity_ev -0.297

PM7_Ionization_Energy_ev 9.478

PM7_Energy_Gap_ev 9.775

PM7_Global_Hardness_ev 4.8875

PM7_Global_Softness_ev 0.20460358056265984

PM7_Chemical_Potential_ev -4.5905

PM7_Electronigativity_ev 4.5905

PM7_Back_Donation_Energy_ev -1.221875

PM7_Electrophilicity_ev 2.1557739386189256

OPENEYE_Name (2~{S})-2-[[(2~{S})-3-carboxy-2-[[(2~{S})-2-[[(2~{S})-2-(2-ethylbutanoylamino)propanoyl]amino]-4-oxo-4-pyrrolidin-1-yl-butanoyl]amino]propanoyl]amino]-4-methyl-pentanoic acid

SMILES C(=O)(CC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)CC(=O)O)NC(=O)C(C)NC(=O)C(CC)CC)N1CCCC1

Canonical_SMILES CCC(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CC(=O)O)CC(=O)N1CCCC1)C)CC

InChI 1/C27H45N5O9/c1-6-17(7-2)24(37)28-16(5)23(36)29-18(13-21(33)32-10-8-9-11-32)25(38)30-19(14-22(34)35)26(39)31-20(27(40)41)12-15(3)4/h15-20H,6-14H2,1-5H3,(H,28,37)(H,29,36)(H,30,38)(H,31,39)(H,34,35)(H,40,41)/f/h28-31,34,40H

InChI_3D 1S/C27H45N5O9/c1-6-17(7-2)24(37)28-16(5)23(36)29-18(13-21(33)32-10-8-9-11-32)25(38)30-19(14-22(34)35)26(39)31-20(27(40)41)12-15(3)4/h15-20H,6-14H2,1-5H3,(H,28,37)(H,29,36)(H,30,38)(H,31,39)(H,34,35)(H,40,41)/t16-,18-,19-,20-/m0/s1

AuxInfo 1/1/N:12,13,15,16,14,19,20,8,9,10,11,21,17,18,27,23,22,24,25,26,1,6,3,2,4,5,7,29,30,31,32,28,33,38,40,35,34,36,37,39,41/E:(1,2)(3,4)(6,7)(8,9)(10,11)(34,35)(40,41)/F:12,13,15,16,14,19,20,8,9,10,11,21,17,18,27,23,22,24,25,26,1,6,3,2,4,5,7,29,30,31,32,28,33,40,38,35,34,36,37,41,39/E:(1,2)(3,4)(6,7)(8,9)(10,11)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;;;;;;s1;s6;s12;s13;;s2s19s20;s3s14;s4s17;s5s18;s7s21;s15s16s21;s1s10s11;s2s23;s3s24;s4s25;s5s26;d1;d2;d3;d4;d5;d6;d7;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s29;s30;s31;s32;s40;s41;/rC:.4993,2.5426,0;2.4951,5.2777,0;.2644,4.4083,0;-2.1011,4.0386,0;-4.3318,3.1692,0;-2.8358,5.7696,0;-6.3292,1.4341,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.73,3.4136,0;4.3592,6.5126,0;1.2617,6.1418,0;-7.0654,4.165,0;-8.4309,3.7969,0;-.3675,3.0413,0;-3.3345,4.9028,0;2.8632,3.9122,0;3.8606,5.6458,0;-6.6973,2.7995,0;3.3619,4.779,0;.763,5.2751,0;-1.2343,3.54,0;-3.8331,4.036,0;-5.8305,2.3009,0;-7.5641,3.2982,0;.5008,1.5426,0;1.6298,4.7764,0;-.7356,4.4067,0;-2.9664,3.5373,0;-5.3318,3.1677,0;1.3645,3.0439,0;2.4936,6.2777,0;.7657,3.543,0;-2.1026,5.0386,0;-3.8305,2.3039,0;-1.8358,5.7711,0;-5.8278,.5688,0;-3.3371,6.6348,0;-7.3292,1.4326,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;3.4807,2.9802,0;3.9793,3.847,0;4.1634,3.1642,0;4.7926,6.2633,0;3.9258,6.7619,0;4.6086,6.946,0;.8283,6.3912,0;1.6951,5.8925,0;1.5111,6.5752,0;-7.4988,4.4144,0;-6.632,3.9157,0;-6.8161,4.5984,0;-8.6802,3.3635,0;-8.1815,4.2303,0;-8.8643,4.0462,0;-.1182,3.4747,0;-.6169,2.6079,0;-3.7679,5.1521,0;-2.9011,4.6534,0;2.4298,4.1616,0;2.6139,3.4788,0;3.4272,5.8952,0;4.294,5.3965,0;-6.9466,2.3662,0;-6.4479,3.2329,0;3.7953,4.5297,0;.3296,5.5244,0;-1.4836,3.1066,0;-4.2665,4.2853,0;-5.3971,2.0515,0;-7.8134,2.8648,0;1.6306,4.2764,0;-.9863,4.8394,0;-2.9656,3.0373,0;-5.5825,3.6003,0;-3.0878,7.0682,0;-7.5785,.9992,0;

Duplicates CHEMBL102324

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102324.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102324.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102324.sdf

Formula	C₂₇H₄₅N₅O₉
MW	583.68
InChIKey	VRSTZDVILMURLO-NTUOTMTBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	41
Number_Rings	1
Number_Bonds	86
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.33
logP	1.5011
PSA	211.31
MR	152.35
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-457.48511
PM7_Total_Energy_ev	-7516.74679
PM7_Electronic_Energy_ev	-78718.31186
PM7_Dipole_Debye	3.95254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.478
PM7_LUMO_Energy_ev	0.297
PM7_COSMO_Area_square_ang	574.41
PM7_COSMO_Volue_cubic_ang	743.11
PM7_Electron_Affinity_ev	-0.297
PM7_Ionization_Energy_ev	9.478
PM7_Energy_Gap_ev	9.775
PM7_Global_Hardness_ev	4.8875
PM7_Global_Softness_ev	0.20460358056265984
PM7_Chemical_Potential_ev	-4.5905
PM7_Electronigativity_ev	4.5905
PM7_Back_Donation_Energy_ev	-1.221875
PM7_Electrophilicity_ev	2.1557739386189256
OPENEYE_Name	(2~{S})-2-[[(2~{S})-3-carboxy-2-[[(2~{S})-2-[[(2~{S})-2-(2-ethylbutanoylamino)propanoyl]amino]-4-oxo-4-pyrrolidin-1-yl-butanoyl]amino]propanoyl]amino]-4-methyl-pentanoic acid
SMILES	C(=O)(CC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)CC(=O)O)NC(=O)C(C)NC(=O)C(CC)CC)N1CCCC1
Canonical_SMILES	CCC(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CC(=O)O)CC(=O)N1CCCC1)C)CC
InChI	1/C27H45N5O9/c1-6-17(7-2)24(37)28-16(5)23(36)29-18(13-21(33)32-10-8-9-11-32)25(38)30-19(14-22(34)35)26(39)31-20(27(40)41)12-15(3)4/h15-20H,6-14H2,1-5H3,(H,28,37)(H,29,36)(H,30,38)(H,31,39)(H,34,35)(H,40,41)/f/h28-31,34,40H
InChI_3D	1S/C27H45N5O9/c1-6-17(7-2)24(37)28-16(5)23(36)29-18(13-21(33)32-10-8-9-11-32)25(38)30-19(14-22(34)35)26(39)31-20(27(40)41)12-15(3)4/h15-20H,6-14H2,1-5H3,(H,28,37)(H,29,36)(H,30,38)(H,31,39)(H,34,35)(H,40,41)/t16-,18-,19-,20-/m0/s1
AuxInfo	1/1/N:12,13,15,16,14,19,20,8,9,10,11,21,17,18,27,23,22,24,25,26,1,6,3,2,4,5,7,29,30,31,32,28,33,38,40,35,34,36,37,39,41/E:(1,2)(3,4)(6,7)(8,9)(10,11)(34,35)(40,41)/F:12,13,15,16,14,19,20,8,9,10,11,21,17,18,27,23,22,24,25,26,1,6,3,2,4,5,7,29,30,31,32,28,33,40,38,35,34,36,37,41,39/E:(1,2)(3,4)(6,7)(8,9)(10,11)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;;;;;;s1;s6;s12;s13;;s2s19s20;s3s14;s4s17;s5s18;s7s21;s15s16s21;s1s10s11;s2s23;s3s24;s4s25;s5s26;d1;d2;d3;d4;d5;d6;d7;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s29;s30;s31;s32;s40;s41;/rC:.4993,2.5426,0;2.4951,5.2777,0;.2644,4.4083,0;-2.1011,4.0386,0;-4.3318,3.1692,0;-2.8358,5.7696,0;-6.3292,1.4341,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.73,3.4136,0;4.3592,6.5126,0;1.2617,6.1418,0;-7.0654,4.165,0;-8.4309,3.7969,0;-.3675,3.0413,0;-3.3345,4.9028,0;2.8632,3.9122,0;3.8606,5.6458,0;-6.6973,2.7995,0;3.3619,4.779,0;.763,5.2751,0;-1.2343,3.54,0;-3.8331,4.036,0;-5.8305,2.3009,0;-7.5641,3.2982,0;.5008,1.5426,0;1.6298,4.7764,0;-.7356,4.4067,0;-2.9664,3.5373,0;-5.3318,3.1677,0;1.3645,3.0439,0;2.4936,6.2777,0;.7657,3.543,0;-2.1026,5.0386,0;-3.8305,2.3039,0;-1.8358,5.7711,0;-5.8278,.5688,0;-3.3371,6.6348,0;-7.3292,1.4326,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;3.4807,2.9802,0;3.9793,3.847,0;4.1634,3.1642,0;4.7926,6.2633,0;3.9258,6.7619,0;4.6086,6.946,0;.8283,6.3912,0;1.6951,5.8925,0;1.5111,6.5752,0;-7.4988,4.4144,0;-6.632,3.9157,0;-6.8161,4.5984,0;-8.6802,3.3635,0;-8.1815,4.2303,0;-8.8643,4.0462,0;-.1182,3.4747,0;-.6169,2.6079,0;-3.7679,5.1521,0;-2.9011,4.6534,0;2.4298,4.1616,0;2.6139,3.4788,0;3.4272,5.8952,0;4.294,5.3965,0;-6.9466,2.3662,0;-6.4479,3.2329,0;3.7953,4.5297,0;.3296,5.5244,0;-1.4836,3.1066,0;-4.2665,4.2853,0;-5.3971,2.0515,0;-7.8134,2.8648,0;1.6306,4.2764,0;-.9863,4.8394,0;-2.9656,3.0373,0;-5.5825,3.6003,0;-3.0878,7.0682,0;-7.5785,.9992,0;
Duplicates	CHEMBL102324
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102324.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102324.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102324.sdf