CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02067_t0 (2322)

Formula C₃₀H₃₇N₉O₁₃

MW 731.68

InChIKey ZLOMJLIQXBKNHU-SYWIUUDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 52

Number_Rings 3

Number_Bonds 91

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 22

HB_Donor 11

HB_Acceptor 13

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -5.7

logP 0.6339

PSA 352.64

MR 184.138

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -494.22361

PM7_Total_Energy_ev -9701.33985

PM7_Electronic_Energy_ev -100490.30549

PM7_Dipole_Debye 12.93003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.272

PM7_LUMO_Energy_ev -0.449

PM7_COSMO_Area_square_ang 661.9

PM7_COSMO_Volue_cubic_ang 809.29

PM7_Electron_Affinity_ev 0.449

PM7_Ionization_Energy_ev 8.272

PM7_Energy_Gap_ev 7.823

PM7_Global_Hardness_ev 3.9115

PM7_Global_Softness_ev 0.25565639780135496

PM7_Chemical_Potential_ev -4.3605

PM7_Electronigativity_ev 4.3605

PM7_Back_Donation_Energy_ev -0.977875

PM7_Electrophilicity_ev 2.4305202927265754

OPENEYE_Name (2~{S})-2-[[(4~{S})-4-[[(4~{S})-4-[[4-[[(6~{S})-2-amino-5-formyl-4-oxo-1,6,7,8-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)nc([nH]3)N)N2C=O

Canonical_SMILES O=CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CCC(=O)O)CNc2c1c(=O)nc([nH]2)N

InChI 1/C30H37N9O13/c31-30-37-24-23(26(46)38-30)39(13-40)16(12-33-24)11-32-15-3-1-14(2-4-15)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,16-19,32H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,33,37,38,46)/f/h33-37,43,47,49,51H,31H2

InChI_3D 1S/C30H37N9O13/c31-30-37-24-23(26(46)38-30)39(13-40)16(12-33-24)11-32-15-3-1-14(2-4-15)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,16-19,32H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,33,37,38,46)/t16-,17-,18-,19-/m0/s1

AuxInfo 1/1/N:1,2,3,4,26,25,27,22,21,23,24,19,11,5,6,20,29,30,28,14,13,15,7,8,12,9,17,18,16,10,35,36,33,38,39,37,32,31,34,41,44,43,45,49,42,40,47,51,48,52,46,50/E:(1,2)(3,4)(43,44)(47,48)(49,50)(51,52)/F:1,2,3,4,26,25,27,22,21,23,24,19,11,5,6,20,29,30,28,14,13,15,7,8,12,9,17,18,16,10,35,36,33,38,39,37,32,31,34,41,44,43,49,45,42,40,51,47,52,48,50,46/E:(1,2)(3,4)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s5;;;;;;;;s19;s13;s14;s15;s20;s21;s22;s23;s16s25;s17s26;s18s27;s9d10;s8s10;s8s19;s7s11s20;s10;s6s24;s12s28;s13s29;s14s30;d9;d11;d12;d13;d14;d15;d16;d17;d18;s15;s16;s17;s18;s1;s2;s3;s4;s11;s19;s19;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;s49;s50;s51;s52;/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;.8676,-1.4978,0;-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;;-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;3.4748,.0022,0;2.6012,1.5124,0;.8679,1.5135,0;.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;1.7334,-1.9981,0;-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;.4345,-1.7477,0;-.4922,.9179,0;-.1728,1.4749,0;-.1701,-.4702,0;-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;2.5999,2.0124,0;.8679,2.0135,0;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 DB02067_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02067_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02067_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02067_t0.sdf

Formula	C₃₀H₃₇N₉O₁₃
MW	731.68
InChIKey	ZLOMJLIQXBKNHU-SYWIUUDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	52
Number_Rings	3
Number_Bonds	91
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	22
HB_Donor	11
HB_Acceptor	13
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-5.7
logP	0.6339
PSA	352.64
MR	184.138
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-494.22361
PM7_Total_Energy_ev	-9701.33985
PM7_Electronic_Energy_ev	-100490.30549
PM7_Dipole_Debye	12.93003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.272
PM7_LUMO_Energy_ev	-0.449
PM7_COSMO_Area_square_ang	661.9
PM7_COSMO_Volue_cubic_ang	809.29
PM7_Electron_Affinity_ev	0.449
PM7_Ionization_Energy_ev	8.272
PM7_Energy_Gap_ev	7.823
PM7_Global_Hardness_ev	3.9115
PM7_Global_Softness_ev	0.25565639780135496
PM7_Chemical_Potential_ev	-4.3605
PM7_Electronigativity_ev	4.3605
PM7_Back_Donation_Energy_ev	-0.977875
PM7_Electrophilicity_ev	2.4305202927265754
OPENEYE_Name	(2~{S})-2-[[(4~{S})-4-[[(4~{S})-4-[[4-[[(6~{S})-2-amino-5-formyl-4-oxo-1,6,7,8-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)nc([nH]3)N)N2C=O
Canonical_SMILES	O=CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CCC(=O)O)CNc2c1c(=O)nc([nH]2)N
InChI	1/C30H37N9O13/c31-30-37-24-23(26(46)38-30)39(13-40)16(12-33-24)11-32-15-3-1-14(2-4-15)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,16-19,32H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,33,37,38,46)/f/h33-37,43,47,49,51H,31H2
InChI_3D	1S/C30H37N9O13/c31-30-37-24-23(26(46)38-30)39(13-40)16(12-33-24)11-32-15-3-1-14(2-4-15)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,16-19,32H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,33,37,38,46)/t16-,17-,18-,19-/m0/s1
AuxInfo	1/1/N:1,2,3,4,26,25,27,22,21,23,24,19,11,5,6,20,29,30,28,14,13,15,7,8,12,9,17,18,16,10,35,36,33,38,39,37,32,31,34,41,44,43,45,49,42,40,47,51,48,52,46,50/E:(1,2)(3,4)(43,44)(47,48)(49,50)(51,52)/F:1,2,3,4,26,25,27,22,21,23,24,19,11,5,6,20,29,30,28,14,13,15,7,8,12,9,17,18,16,10,35,36,33,38,39,37,32,31,34,41,44,43,49,45,42,40,51,47,52,48,50,46/E:(1,2)(3,4)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s5;;;;;;;;s19;s13;s14;s15;s20;s21;s22;s23;s16s25;s17s26;s18s27;s9d10;s8s10;s8s19;s7s11s20;s10;s6s24;s12s28;s13s29;s14s30;d9;d11;d12;d13;d14;d15;d16;d17;d18;s15;s16;s17;s18;s1;s2;s3;s4;s11;s19;s19;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;s49;s50;s51;s52;/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;.8676,-1.4978,0;-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;;-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;3.4748,.0022,0;2.6012,1.5124,0;.8679,1.5135,0;.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;1.7334,-1.9981,0;-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;.4345,-1.7477,0;-.4922,.9179,0;-.1728,1.4749,0;-.1701,-.4702,0;-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;2.5999,2.0124,0;.8679,2.0135,0;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	DB02067_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02067_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02067_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02067_t0.sdf