CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17614 (6505)

Formula C₃₀H₃₉N₉O₁₂

MW 717.69

InChIKey HVRNKDVLFAVCJF-ZLHJEZKFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 51

Number_Rings 3

Number_Bonds 92

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 21

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -4.94

logP 0.4714

PSA 335.57

MR 183.549

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -469.20206

PM7_Total_Energy_ev -9433.10003

PM7_Electronic_Energy_ev -105741.45162

PM7_Dipole_Debye 5.80657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.312

PM7_LUMO_Energy_ev -0.463

PM7_COSMO_Area_square_ang 603.18

PM7_COSMO_Volue_cubic_ang 825.53

PM7_Electron_Affinity_ev 0.463

PM7_Ionization_Energy_ev 7.312

PM7_Energy_Gap_ev 6.849

PM7_Global_Hardness_ev 3.4245

PM7_Global_Softness_ev 0.2920134326179004

PM7_Chemical_Potential_ev -3.8875

PM7_Electronigativity_ev 3.8875

PM7_Back_Donation_Energy_ev -0.856125

PM7_Electrophilicity_ev 2.2065493137684333

OPENEYE_Name (2~{S})-2-[[(4~{S})-4-[[(4~{S})-4-[[4-[[(6~{S})-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxy-butanoyl]amino]-4-carboxy-butanoyl]amino]pentanedioic acid

SMILES c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)NC(C(=O)O)CCC(=O)NC(C(=O)O)CCC(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C

Canonical_SMILES O=C(N[C@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CCC(=O)O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1C)c(=O)[nH]c(n2)N

InChI 1/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19,32H,6-13H2,1H3,(H,34,41)(H,35,40)(H,36,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,33,37,38,45)/f/h33-36,38,42,46,48,50H,31H2

InChI_3D 1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19,32H,6-13H2,1H3,(H,34,41)(H,35,40)(H,36,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,33,37,38,45)/t16-,17-,18-,19-/m0/s1

AuxInfo 1/1/N:20,1,2,3,4,26,25,27,22,21,23,24,18,5,6,19,29,30,28,13,12,14,7,8,11,9,16,17,15,10,35,36,32,38,39,37,31,33,34,43,42,44,48,41,40,46,50,47,51,45,49/E:(2,3)(4,5)(42,43)(46,47)(48,49)(50,51)/F:20,1,2,3,4,26,25,27,22,21,23,24,18,5,6,19,29,30,28,13,12,14,7,8,11,9,16,17,15,10,35,36,32,38,39,37,31,33,34,43,42,48,44,41,40,50,46,51,47,49,45/E:(2,3)(4,5)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;;;;;;;;s18;;s12;s13;s14;s19;s21;s22;s23;s15s25;s16s26;s17s27;s8d10;s8s18;s9s10;s7s19s20;s10;s6s24;s11s28;s12s29;s13s30;d9;d11;d12;d13;d14;d15;d16;d17;s14;s15;s16;s17;s1;s2;s3;s4;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s32;s33;s35;s35;s36;s37;s38;s39;s48;s49;s50;s51;/rC:-2.7555,3.133,0;-4.3853,2.538,0;-2.4108,2.1887,0;-4.0406,1.5938,0;-3.741,3.3028,0;-3.0516,1.4143,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-4.0839,4.2422,0;-6.4405,8.1724,0;-7.1701,12.6965,0;-9.5267,16.6267,0;-6.3511,5.0114,0;-5.202,10.2213,0;-9.4373,13.4657,0;0,1.0057,0;;.8673,-2.2478,0;-6.0976,7.233,0;-6.8272,11.7572,0;-9.1838,15.6873,0;-1.7237,.3023,0;-5.7547,6.2937,0;-6.4842,10.8178,0;-8.8409,14.748,0;-5.4118,5.3543,0;-6.1413,9.8784,0;-8.4979,13.8086,0;2.6012,1.5124,0;.8679,1.5135,0;3.4748,.0022,0;.8679,-.4978,0;4.3394,1.5081,0;-2.7087,.475,0;-5.0688,4.4149,0;-5.7984,8.9391,0;-8.155,12.8692,0;2.6037,-1.4989,0;-3.4418,5.0089,0;-7.4255,8.3451,0;-6.528,13.4632,0;-10.5116,16.7994,0;-6.5238,4.0264,0;-4.4353,9.5793,0;-9.61,12.4807,0;-8.8846,17.3934,0;-7.1178,5.6534,0;-5.0293,11.2063,0;-10.204,14.1078,0;-2.435,3.5168,0;-4.8776,2.6251,0;-1.918,2.1038,0;-4.3627,1.2114,0;-.4922,.9179,0;-.1728,1.4749,0;-.1701,-.4702,0;1.3673,-2.248,0;.3673,-2.2476,0;.8672,-2.7478,0;-6.5673,7.0616,0;-5.6279,7.4045,0;-6.3575,11.9286,0;-7.2968,11.5857,0;-9.6535,15.5159,0;-8.7141,15.8588,0;-1.8101,-.1902,0;-1.6373,.7947,0;-6.2244,6.1222,0;-5.285,6.4651,0;-6.0146,10.9892,0;-6.9539,10.6463,0;-9.3105,14.5765,0;-8.3712,14.9194,0;-4.9421,5.5257,0;-6.611,9.707,0;-8.0283,13.9801,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-3.0297,.0916,0;-5.3899,4.0316,0;-5.3059,8.8527,0;-8.4761,12.4859,0;-9.0561,17.8631,0;-7.5875,5.482,0;-4.5596,11.3778,0;-10.6737,13.9363,0;

Duplicates ChEBI17614;ChEBI63907

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17614.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17614.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17614.sdf

Formula	C₃₀H₃₉N₉O₁₂
MW	717.69
InChIKey	HVRNKDVLFAVCJF-ZLHJEZKFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	51
Number_Rings	3
Number_Bonds	92
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	21
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-4.94
logP	0.4714
PSA	335.57
MR	183.549
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-469.20206
PM7_Total_Energy_ev	-9433.10003
PM7_Electronic_Energy_ev	-105741.45162
PM7_Dipole_Debye	5.80657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.312
PM7_LUMO_Energy_ev	-0.463
PM7_COSMO_Area_square_ang	603.18
PM7_COSMO_Volue_cubic_ang	825.53
PM7_Electron_Affinity_ev	0.463
PM7_Ionization_Energy_ev	7.312
PM7_Energy_Gap_ev	6.849
PM7_Global_Hardness_ev	3.4245
PM7_Global_Softness_ev	0.2920134326179004
PM7_Chemical_Potential_ev	-3.8875
PM7_Electronigativity_ev	3.8875
PM7_Back_Donation_Energy_ev	-0.856125
PM7_Electrophilicity_ev	2.2065493137684333
OPENEYE_Name	(2~{S})-2-[[(4~{S})-4-[[(4~{S})-4-[[4-[[(6~{S})-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxy-butanoyl]amino]-4-carboxy-butanoyl]amino]pentanedioic acid
SMILES	c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)NC(C(=O)O)CCC(=O)NC(C(=O)O)CCC(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C
Canonical_SMILES	O=C(N[C@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CCC(=O)O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1C)c(=O)[nH]c(n2)N
InChI	1/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19,32H,6-13H2,1H3,(H,34,41)(H,35,40)(H,36,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,33,37,38,45)/f/h33-36,38,42,46,48,50H,31H2
InChI_3D	1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19,32H,6-13H2,1H3,(H,34,41)(H,35,40)(H,36,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,33,37,38,45)/t16-,17-,18-,19-/m0/s1
AuxInfo	1/1/N:20,1,2,3,4,26,25,27,22,21,23,24,18,5,6,19,29,30,28,13,12,14,7,8,11,9,16,17,15,10,35,36,32,38,39,37,31,33,34,43,42,44,48,41,40,46,50,47,51,45,49/E:(2,3)(4,5)(42,43)(46,47)(48,49)(50,51)/F:20,1,2,3,4,26,25,27,22,21,23,24,18,5,6,19,29,30,28,13,12,14,7,8,11,9,16,17,15,10,35,36,32,38,39,37,31,33,34,43,42,48,44,41,40,50,46,51,47,49,45/E:(2,3)(4,5)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;;;;;;;;s18;;s12;s13;s14;s19;s21;s22;s23;s15s25;s16s26;s17s27;s8d10;s8s18;s9s10;s7s19s20;s10;s6s24;s11s28;s12s29;s13s30;d9;d11;d12;d13;d14;d15;d16;d17;s14;s15;s16;s17;s1;s2;s3;s4;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s32;s33;s35;s35;s36;s37;s38;s39;s48;s49;s50;s51;/rC:-2.7555,3.133,0;-4.3853,2.538,0;-2.4108,2.1887,0;-4.0406,1.5938,0;-3.741,3.3028,0;-3.0516,1.4143,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-4.0839,4.2422,0;-6.4405,8.1724,0;-7.1701,12.6965,0;-9.5267,16.6267,0;-6.3511,5.0114,0;-5.202,10.2213,0;-9.4373,13.4657,0;0,1.0057,0;;.8673,-2.2478,0;-6.0976,7.233,0;-6.8272,11.7572,0;-9.1838,15.6873,0;-1.7237,.3023,0;-5.7547,6.2937,0;-6.4842,10.8178,0;-8.8409,14.748,0;-5.4118,5.3543,0;-6.1413,9.8784,0;-8.4979,13.8086,0;2.6012,1.5124,0;.8679,1.5135,0;3.4748,.0022,0;.8679,-.4978,0;4.3394,1.5081,0;-2.7087,.475,0;-5.0688,4.4149,0;-5.7984,8.9391,0;-8.155,12.8692,0;2.6037,-1.4989,0;-3.4418,5.0089,0;-7.4255,8.3451,0;-6.528,13.4632,0;-10.5116,16.7994,0;-6.5238,4.0264,0;-4.4353,9.5793,0;-9.61,12.4807,0;-8.8846,17.3934,0;-7.1178,5.6534,0;-5.0293,11.2063,0;-10.204,14.1078,0;-2.435,3.5168,0;-4.8776,2.6251,0;-1.918,2.1038,0;-4.3627,1.2114,0;-.4922,.9179,0;-.1728,1.4749,0;-.1701,-.4702,0;1.3673,-2.248,0;.3673,-2.2476,0;.8672,-2.7478,0;-6.5673,7.0616,0;-5.6279,7.4045,0;-6.3575,11.9286,0;-7.2968,11.5857,0;-9.6535,15.5159,0;-8.7141,15.8588,0;-1.8101,-.1902,0;-1.6373,.7947,0;-6.2244,6.1222,0;-5.285,6.4651,0;-6.0146,10.9892,0;-6.9539,10.6463,0;-9.3105,14.5765,0;-8.3712,14.9194,0;-4.9421,5.5257,0;-6.611,9.707,0;-8.0283,13.9801,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-3.0297,.0916,0;-5.3899,4.0316,0;-5.3059,8.8527,0;-8.4761,12.4859,0;-9.0561,17.8631,0;-7.5875,5.482,0;-4.5596,11.3778,0;-10.6737,13.9363,0;
Duplicates	ChEBI17614;ChEBI63907
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17614.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17614.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17614.sdf