CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17448_p7 (6390)

Formula C₃₄H₄₀N₄O₁₅

MW 744.71

InChIKey CKRUWFDORAQSRC-SVACEXLXNA-J

Entry_Date 2023-11-01

Net_Charge -4

Number_Atoms 98

Number_Heavy_Atoms 53

Number_Rings 2

Number_Bonds 99

Rotat_Bonds 34

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 19

HB_Donor 9

HB_Acceptor 13

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 19

Lipinski_Violations 2

XLogP3 0

XLogP -0.15

logP 1.1777

PSA 323.81

MR 182.395

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -590.22493

PM7_Total_Energy_ev -9891.70928

PM7_Electronic_Energy_ev -105475.49636

PM7_Dipole_Debye 48.98105

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.652

PM7_LUMO_Energy_ev 6.421

PM7_COSMO_Area_square_ang 690.12

PM7_COSMO_Volue_cubic_ang 856.47

PM7_Electron_Affinity_ev -6.421

PM7_Ionization_Energy_ev -0.652

PM7_Energy_Gap_ev 5.769

PM7_Global_Hardness_ev 2.8845

PM7_Global_Softness_ev 0.34668053388802217

PM7_Chemical_Potential_ev 3.5365

PM7_Electronigativity_ev -3.5365

PM7_Back_Donation_Energy_ev -0.721125

PM7_Electrophilicity_ev 2.167937640838967

OPENEYE_Name (3~{R},4~{S})-7-[[(1~{S})-4-[[(1~{S})-4-[2-[4-[[5-(azaniumylmethyl)-3-furyl]methoxy]phenyl]ethylamino]-1-carboxylato-4-oxo-butyl]amino]-1-carboxylato-4-oxo-butyl]amino]-7-oxo-heptane-1,3,4-tricarboxylate

SMILES c1cc(ccc1CCNC(=O)CCC(C(=O)[O-])NC(=O)CCC(C(=O)[O-])NC(=O)CCC(C(=O)[O-])C(C(=O)[O-])CCC(=O)[O-])OCc2cc(oc2)C[NH3+]

Canonical_SMILES [NH3+]Cc1occ(c1)COc1ccc(cc1)CCNC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H]([C@H](C(=O)O)CCC(=O)O)C(=O)O

InChI 1/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-4/fC34H40N4O15/h35-38H/q-4

InChI_3D 1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p+1/t23-,24+,25-,26-/m0/s1

AuxInfo 1/1/N:1,2,3,4,27,29,26,28,24,22,23,25,19,30,5,21,20,6,7,8,9,10,31,32,33,34,11,13,12,14,15,16,17,18,35,36,38,37,39,41,40,42,48,43,49,44,50,45,51,46,52,53,47/E:(1,2)(3,4)(42,43)(44,45)(46,47)(48,49)(50,51)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOOOOO-O-O-O-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s5d6;s3d4;d5;;;;;;;;;s7;s8;s10;s11;s12;s13;s14;s22;s24;s23;s25;s19;s15s27;s16s29s31;s17s26;s18s28;s21;s11s30;s12s33;s13s34;d11;d12;d13;d14;d15;d16;d17;d18;s6s10;s14;s15;s16;s17;s18;s9s20;s1;s2;s3;s4;s5;s6;s19;s19;s20;s20;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;s35;s36;s37;s38;s35;/rC:.3582,-3.5601,0;1.9423,-4.2677,0;.7681,-2.6423,0;2.3523,-3.3499,0;;1.3133,.9518,0;.9474,-4.3681,0;1.0015,0,0;1.7673,-2.5325,0;-.3065,.9518,0;.3107,-7.917,0;-2.3154,-11.6725,0;-3.3599,-16.1345,0;-6.2148,-22.5259,0;-5.4965,-18.4658,0;-4.0782,-20.1945,0;.0002,-11.064,0;-4.4519,-14.0039,0;.5395,-5.2812,0;1.5883,-.8097,0;-1.2577,1.2604,0;-.0972,-8.8301,0;-2.7232,-12.5856,0;-3.7677,-17.0475,0;-5.8069,-21.6128,0;-.505,-9.7431,0;-4.1756,-17.9606,0;-3.131,-13.4986,0;-5.3991,-20.6997,0;.1317,-6.1942,0;-4.5834,-18.8736,0;-4.9913,-19.7867,0;-.9129,-10.6562,0;-3.5389,-14.4117,0;-2.2089,1.5691,0;-.2762,-7.1073,0;-1.3207,-11.5692,0;-3.9467,-15.3248,0;1.3053,-7.8137,0;-2.9022,-10.8628,0;-2.3653,-16.0312,0;-7.2094,-22.6292,0;-5.5998,-17.4712,0;-3.9749,-21.1892,0;.1035,-12.0586,0;-5.2616,-14.5907,0;.5008,1.5426,0;-5.628,-23.3356,0;-6.3062,-19.0526,0;-3.2685,-19.6077,0;.8099,-10.4772,0;-4.5553,-13.0092,0;2.1751,-1.6195,0;-.1391,-3.6125,0;2.2351,-4.673,0;.4735,-2.2383,0;2.8498,-3.2997,0;-.2944,-.4041,0;1.789,1.1056,0;.996,-5.4851,0;.083,-5.0772,0;1.9932,-.5163,0;1.1834,-1.1031,0;-1.412,.7848,0;-1.1034,1.736,0;.3593,-9.034,0;-.5537,-8.6261,0;-3.1797,-12.3817,0;-2.2667,-12.7895,0;-3.3112,-17.2515,0;-4.2243,-16.8436,0;-6.2635,-21.4089,0;-5.3504,-21.8167,0;-.0485,-9.947,0;-.9616,-9.5392,0;-3.719,-18.1645,0;-4.6321,-17.7567,0;-3.5876,-13.2947,0;-2.6745,-13.7026,0;-5.8556,-20.4958,0;-4.9426,-20.9037,0;.5882,-6.3981,0;-.3248,-5.9903,0;-4.1269,-19.0776,0;-5.4478,-19.5828,0;-1.3694,-10.4522,0;-3.0823,-14.6156,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-.7735,-7.1589,0;-1.0273,-11.9741,0;-4.444,-15.3764,0;-2.6845,1.7234,0;

Duplicates ChEBI17448_p7;ChEBI58151

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17448_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17448_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17448_p7.sdf

Formula	C₃₄H₄₀N₄O₁₅
MW	744.71
InChIKey	CKRUWFDORAQSRC-SVACEXLXNA-J
Entry_Date	2023-11-01
Net_Charge	-4
Number_Atoms	98
Number_Heavy_Atoms	53
Number_Rings	2
Number_Bonds	99
Rotat_Bonds	34
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	19
HB_Donor	9
HB_Acceptor	13
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	19
Lipinski_Violations	2
XLogP3	0
XLogP	-0.15
logP	1.1777
PSA	323.81
MR	182.395
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-590.22493
PM7_Total_Energy_ev	-9891.70928
PM7_Electronic_Energy_ev	-105475.49636
PM7_Dipole_Debye	48.98105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.652
PM7_LUMO_Energy_ev	6.421
PM7_COSMO_Area_square_ang	690.12
PM7_COSMO_Volue_cubic_ang	856.47
PM7_Electron_Affinity_ev	-6.421
PM7_Ionization_Energy_ev	-0.652
PM7_Energy_Gap_ev	5.769
PM7_Global_Hardness_ev	2.8845
PM7_Global_Softness_ev	0.34668053388802217
PM7_Chemical_Potential_ev	3.5365
PM7_Electronigativity_ev	-3.5365
PM7_Back_Donation_Energy_ev	-0.721125
PM7_Electrophilicity_ev	2.167937640838967
OPENEYE_Name	(3~{R},4~{S})-7-[[(1~{S})-4-[[(1~{S})-4-[2-[4-[[5-(azaniumylmethyl)-3-furyl]methoxy]phenyl]ethylamino]-1-carboxylato-4-oxo-butyl]amino]-1-carboxylato-4-oxo-butyl]amino]-7-oxo-heptane-1,3,4-tricarboxylate
SMILES	c1cc(ccc1CCNC(=O)CCC(C(=O)[O-])NC(=O)CCC(C(=O)[O-])NC(=O)CCC(C(=O)[O-])C(C(=O)[O-])CCC(=O)[O-])OCc2cc(oc2)C[NH3+]
Canonical_SMILES	[NH3+]Cc1occ(c1)COc1ccc(cc1)CCNC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H]([C@H](C(=O)O)CCC(=O)O)C(=O)O
InChI	1/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-4/fC34H40N4O15/h35-38H/q-4
InChI_3D	1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p+1/t23-,24+,25-,26-/m0/s1
AuxInfo	1/1/N:1,2,3,4,27,29,26,28,24,22,23,25,19,30,5,21,20,6,7,8,9,10,31,32,33,34,11,13,12,14,15,16,17,18,35,36,38,37,39,41,40,42,48,43,49,44,50,45,51,46,52,53,47/E:(1,2)(3,4)(42,43)(44,45)(46,47)(48,49)(50,51)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOOOOO-O-O-O-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s5d6;s3d4;d5;;;;;;;;;s7;s8;s10;s11;s12;s13;s14;s22;s24;s23;s25;s19;s15s27;s16s29s31;s17s26;s18s28;s21;s11s30;s12s33;s13s34;d11;d12;d13;d14;d15;d16;d17;d18;s6s10;s14;s15;s16;s17;s18;s9s20;s1;s2;s3;s4;s5;s6;s19;s19;s20;s20;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;s35;s36;s37;s38;s35;/rC:.3582,-3.5601,0;1.9423,-4.2677,0;.7681,-2.6423,0;2.3523,-3.3499,0;;1.3133,.9518,0;.9474,-4.3681,0;1.0015,0,0;1.7673,-2.5325,0;-.3065,.9518,0;.3107,-7.917,0;-2.3154,-11.6725,0;-3.3599,-16.1345,0;-6.2148,-22.5259,0;-5.4965,-18.4658,0;-4.0782,-20.1945,0;.0002,-11.064,0;-4.4519,-14.0039,0;.5395,-5.2812,0;1.5883,-.8097,0;-1.2577,1.2604,0;-.0972,-8.8301,0;-2.7232,-12.5856,0;-3.7677,-17.0475,0;-5.8069,-21.6128,0;-.505,-9.7431,0;-4.1756,-17.9606,0;-3.131,-13.4986,0;-5.3991,-20.6997,0;.1317,-6.1942,0;-4.5834,-18.8736,0;-4.9913,-19.7867,0;-.9129,-10.6562,0;-3.5389,-14.4117,0;-2.2089,1.5691,0;-.2762,-7.1073,0;-1.3207,-11.5692,0;-3.9467,-15.3248,0;1.3053,-7.8137,0;-2.9022,-10.8628,0;-2.3653,-16.0312,0;-7.2094,-22.6292,0;-5.5998,-17.4712,0;-3.9749,-21.1892,0;.1035,-12.0586,0;-5.2616,-14.5907,0;.5008,1.5426,0;-5.628,-23.3356,0;-6.3062,-19.0526,0;-3.2685,-19.6077,0;.8099,-10.4772,0;-4.5553,-13.0092,0;2.1751,-1.6195,0;-.1391,-3.6125,0;2.2351,-4.673,0;.4735,-2.2383,0;2.8498,-3.2997,0;-.2944,-.4041,0;1.789,1.1056,0;.996,-5.4851,0;.083,-5.0772,0;1.9932,-.5163,0;1.1834,-1.1031,0;-1.412,.7848,0;-1.1034,1.736,0;.3593,-9.034,0;-.5537,-8.6261,0;-3.1797,-12.3817,0;-2.2667,-12.7895,0;-3.3112,-17.2515,0;-4.2243,-16.8436,0;-6.2635,-21.4089,0;-5.3504,-21.8167,0;-.0485,-9.947,0;-.9616,-9.5392,0;-3.719,-18.1645,0;-4.6321,-17.7567,0;-3.5876,-13.2947,0;-2.6745,-13.7026,0;-5.8556,-20.4958,0;-4.9426,-20.9037,0;.5882,-6.3981,0;-.3248,-5.9903,0;-4.1269,-19.0776,0;-5.4478,-19.5828,0;-1.3694,-10.4522,0;-3.0823,-14.6156,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-.7735,-7.1589,0;-1.0273,-11.9741,0;-4.444,-15.3764,0;-2.6845,1.7234,0;
Duplicates	ChEBI17448_p7;ChEBI58151
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17448_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17448_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17448_p7.sdf