CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110958_p0_t0 (11865)

Formula C₂₇H₃₉N₉O₈

MW 617.66

InChIKey CBSZMNITQVTRFW-VAOWKASCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 86

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 17

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -4.92

logP 1.3589

PSA 276.2

MR 164.166

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.89115

PM7_Total_Energy_ev -7879.46854

PM7_Electronic_Energy_ev -87509.49403

PM7_Dipole_Debye 8.11688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.675

PM7_LUMO_Energy_ev -0.957

PM7_COSMO_Area_square_ang 538.12

PM7_COSMO_Volue_cubic_ang 736.03

PM7_Electron_Affinity_ev 0.957

PM7_Ionization_Energy_ev 8.675

PM7_Energy_Gap_ev 7.718

PM7_Global_Hardness_ev 3.859

PM7_Global_Softness_ev 0.2591344908007256

PM7_Chemical_Potential_ev -4.816

PM7_Electronigativity_ev 4.816

PM7_Back_Donation_Energy_ev -0.96475

PM7_Electrophilicity_ev 3.0051640321326767

OPENEYE_Name (2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoic acid

SMILES c1cc(ccc1CC(C(=O)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)CN)[N+](=O)[O-]

Canonical_SMILES NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)[N](=O)O)CCCN=C(N)N

InChI 1/C27H39N9O8/c28-15-22(37)34-12-2-5-20(34)23(38)32-18(4-1-11-31-27(29)30)25(40)35-13-3-6-21(35)24(39)33-19(26(41)42)14-16-7-9-17(10-8-16)36(43)44/h7-10,18-21H,1-6,11-15,28H2,(H,32,38)(H,33,39)(H,41,42)(H4,29,30,31)/f/h32-33,41H,29-30H2

InChI_3D 1S/C27H40N9O8/c28-15-22(37)34-12-2-5-20(34)23(38)32-18(4-1-11-31-27(29)30)25(40)35-13-3-6-21(35)24(39)33-19(26(41)42)14-16-7-9-17(10-8-16)36(43)44/h7-10,18-21H,1-6,11-15,28H2,(H,32,38)(H,33,39)(H,41,42)(H,43,44)(H4,29,30,31)/t18-,19-,20-,21-/m0/s1

AuxInfo 1/1/N:23,13,14,24,15,16,1,2,3,4,25,17,18,21,22,5,6,26,27,19,20,9,7,8,10,11,12,33,31,32,28,34,35,29,30,36,40,38,39,41,42,44,37,43/E:(7,8)(9,10)(29,30)(41,42)(43,44)/F:23,13,14,24,15,16,1,2,3,4,25,17,18,21,22,5,6,26,27,19,20,9,7,8,10,11,12,33,31,32,28,34,35,29,30,36,40,38,39,41,44,42,37,43/E:(7,8)(9,10)(29,30)(43,44)/CRV:36.5/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+O-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;s13;s14;s13;s14;s7s15;s8s16;s5;s9;;s23;s23;s10s24;s11s21;d12s25;s9s17s19;s10s18s20;s12;s12;s22;s7s26;s8s27;s6;s36;d7;d8;d9;d10;d11;d36;s11;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s31;s31;s32;s32;s33;s33;s34;s35;s44;/rC:10.7477,-3.5588,0;9.3397,-4.5725,0;11.335,-4.3746,0;9.927,-5.3883,0;9.753,-3.6619,0;10.9276,-5.2935,0;2.9108,.2372,0;7.0052,-1.3275,0;.4993,2.5426,0;5.5465,.007,0;9.396,-1.4545,0;5.6806,4.8767,0;;5.3844,-3.3192,0;1.0015,0,0;6.3807,-3.2177,0;-.3065,.9518,0;4.9831,-2.4033,0;1.3133,.9518,0;6.5945,-2.2392,0;9.1687,-2.8504,0;-.3675,3.0413,0;5.4503,2.241,0;5.042,1.3281,0;5.8586,3.1538,0;4.6336,.4153,0;8.5845,-2.0388,0;6.2669,4.0666,0;.5008,1.5426,0;5.7264,-1.7338,0;6.0889,5.7895,0;4.6859,4.7739,0;-1.2343,3.54,0;3.7208,.8236,0;8.0002,-1.2272,0;11.5119,-6.105,0;12.5069,-6.0048,0;3.0136,-.7575,0;6.4209,-.5159,0;1.3645,3.0439,0;6.3565,.5933,0;10.3078,-1.8652,0;11.1012,-7.0168,0;9.2958,-.4596,0;10.9524,-3.1026,0;8.8421,-4.6219,0;11.8324,-4.323,0;9.7203,-5.8436,0;.0518,-.4973,0;-.4893,-.1031,0;5.4863,-3.8087,0;4.9081,-3.4713,0;1.4904,-.1047,0;.9488,-.4972,0;6.8777,-3.2724,0;6.3787,-3.7177,0;-.7634,.7487,0;-.5571,1.3845,0;4.5491,-2.6516,0;4.6899,-1.9982,0;1.5638,1.3845,0;7.0693,-2.3961,0;8.763,-3.1425,0;9.5745,-2.5582,0;-.6169,2.6079,0;-.1182,3.4747,0;5.9067,2.0368,0;4.9939,2.4451,0;5.4984,1.124,0;4.5855,1.5323,0;6.315,2.9496,0;5.4022,3.358,0;4.4295,-.0411,0;8.1787,-2.3309,0;6.5862,5.8409,0;5.7957,6.1945,0;4.3927,5.1789,0;4.4817,4.3175,0;-1.6669,3.2893,0;-1.2351,4.0399,0;3.6694,1.321,0;8.2055,-.7714,0;9.7016,-.1674,0;

Duplicates CHEMBL110958_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110958_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110958_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110958_p0_t0.sdf

Formula	C₂₇H₃₉N₉O₈
MW	617.66
InChIKey	CBSZMNITQVTRFW-VAOWKASCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	86
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	17
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-4.92
logP	1.3589
PSA	276.2
MR	164.166
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.89115
PM7_Total_Energy_ev	-7879.46854
PM7_Electronic_Energy_ev	-87509.49403
PM7_Dipole_Debye	8.11688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.675
PM7_LUMO_Energy_ev	-0.957
PM7_COSMO_Area_square_ang	538.12
PM7_COSMO_Volue_cubic_ang	736.03
PM7_Electron_Affinity_ev	0.957
PM7_Ionization_Energy_ev	8.675
PM7_Energy_Gap_ev	7.718
PM7_Global_Hardness_ev	3.859
PM7_Global_Softness_ev	0.2591344908007256
PM7_Chemical_Potential_ev	-4.816
PM7_Electronigativity_ev	4.816
PM7_Back_Donation_Energy_ev	-0.96475
PM7_Electrophilicity_ev	3.0051640321326767
OPENEYE_Name	(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)CN)[N+](=O)[O-]
Canonical_SMILES	NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)[N](=O)O)CCCN=C(N)N
InChI	1/C27H39N9O8/c28-15-22(37)34-12-2-5-20(34)23(38)32-18(4-1-11-31-27(29)30)25(40)35-13-3-6-21(35)24(39)33-19(26(41)42)14-16-7-9-17(10-8-16)36(43)44/h7-10,18-21H,1-6,11-15,28H2,(H,32,38)(H,33,39)(H,41,42)(H4,29,30,31)/f/h32-33,41H,29-30H2
InChI_3D	1S/C27H40N9O8/c28-15-22(37)34-12-2-5-20(34)23(38)32-18(4-1-11-31-27(29)30)25(40)35-13-3-6-21(35)24(39)33-19(26(41)42)14-16-7-9-17(10-8-16)36(43)44/h7-10,18-21H,1-6,11-15,28H2,(H,32,38)(H,33,39)(H,41,42)(H,43,44)(H4,29,30,31)/t18-,19-,20-,21-/m0/s1
AuxInfo	1/1/N:23,13,14,24,15,16,1,2,3,4,25,17,18,21,22,5,6,26,27,19,20,9,7,8,10,11,12,33,31,32,28,34,35,29,30,36,40,38,39,41,42,44,37,43/E:(7,8)(9,10)(29,30)(41,42)(43,44)/F:23,13,14,24,15,16,1,2,3,4,25,17,18,21,22,5,6,26,27,19,20,9,7,8,10,11,12,33,31,32,28,34,35,29,30,36,40,38,39,41,44,42,37,43/E:(7,8)(9,10)(29,30)(43,44)/CRV:36.5/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+O-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;s13;s14;s13;s14;s7s15;s8s16;s5;s9;;s23;s23;s10s24;s11s21;d12s25;s9s17s19;s10s18s20;s12;s12;s22;s7s26;s8s27;s6;s36;d7;d8;d9;d10;d11;d36;s11;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s31;s31;s32;s32;s33;s33;s34;s35;s44;/rC:10.7477,-3.5588,0;9.3397,-4.5725,0;11.335,-4.3746,0;9.927,-5.3883,0;9.753,-3.6619,0;10.9276,-5.2935,0;2.9108,.2372,0;7.0052,-1.3275,0;.4993,2.5426,0;5.5465,.007,0;9.396,-1.4545,0;5.6806,4.8767,0;;5.3844,-3.3192,0;1.0015,0,0;6.3807,-3.2177,0;-.3065,.9518,0;4.9831,-2.4033,0;1.3133,.9518,0;6.5945,-2.2392,0;9.1687,-2.8504,0;-.3675,3.0413,0;5.4503,2.241,0;5.042,1.3281,0;5.8586,3.1538,0;4.6336,.4153,0;8.5845,-2.0388,0;6.2669,4.0666,0;.5008,1.5426,0;5.7264,-1.7338,0;6.0889,5.7895,0;4.6859,4.7739,0;-1.2343,3.54,0;3.7208,.8236,0;8.0002,-1.2272,0;11.5119,-6.105,0;12.5069,-6.0048,0;3.0136,-.7575,0;6.4209,-.5159,0;1.3645,3.0439,0;6.3565,.5933,0;10.3078,-1.8652,0;11.1012,-7.0168,0;9.2958,-.4596,0;10.9524,-3.1026,0;8.8421,-4.6219,0;11.8324,-4.323,0;9.7203,-5.8436,0;.0518,-.4973,0;-.4893,-.1031,0;5.4863,-3.8087,0;4.9081,-3.4713,0;1.4904,-.1047,0;.9488,-.4972,0;6.8777,-3.2724,0;6.3787,-3.7177,0;-.7634,.7487,0;-.5571,1.3845,0;4.5491,-2.6516,0;4.6899,-1.9982,0;1.5638,1.3845,0;7.0693,-2.3961,0;8.763,-3.1425,0;9.5745,-2.5582,0;-.6169,2.6079,0;-.1182,3.4747,0;5.9067,2.0368,0;4.9939,2.4451,0;5.4984,1.124,0;4.5855,1.5323,0;6.315,2.9496,0;5.4022,3.358,0;4.4295,-.0411,0;8.1787,-2.3309,0;6.5862,5.8409,0;5.7957,6.1945,0;4.3927,5.1789,0;4.4817,4.3175,0;-1.6669,3.2893,0;-1.2351,4.0399,0;3.6694,1.321,0;8.2055,-.7714,0;9.7016,-.1674,0;
Duplicates	CHEMBL110958_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110958_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110958_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110958_p0_t0.sdf