CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16645_t0 (5788)

Formula C₄₀H₄₆N₄O₁₇

MW 854.82

InChIKey WDFJYRZCZIUBPR-RUUICVLZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 61

Number_Rings 4

Number_Bonds 110

Rotat_Bonds 36

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 21

HB_Donor 13

HB_Acceptor 17

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -5.21

logP 1.8409

PSA 381.79

MR 209.918

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -756.9563

PM7_Total_Energy_ev -11303.38028

PM7_Electronic_Energy_ev -145425.40981

PM7_Dipole_Debye 9.74195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.448

PM7_LUMO_Energy_ev 0.164

PM7_COSMO_Area_square_ang 659.84

PM7_COSMO_Volue_cubic_ang 988.65

PM7_Electron_Affinity_ev -0.164

PM7_Ionization_Energy_ev 8.448

PM7_Energy_Gap_ev 8.612

PM7_Global_Hardness_ev 4.306

PM7_Global_Softness_ev 0.2322340919647004

PM7_Chemical_Potential_ev -4.142

PM7_Electronigativity_ev 4.142

PM7_Back_Donation_Energy_ev -1.0765

PM7_Electrophilicity_ev 1.9921230840687414

OPENEYE_Name 3-[5-[[3-(2-carboxyethyl)-5-[[3-(2-carboxyethyl)-5-[[3-(2-carboxyethyl)-4-(carboxymethyl)-5-(hydroxymethyl)-1~{H}-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1~{H}-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1~{H}-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1~{H}-pyrrol-3-yl]propanoic acid

SMILES c1c(c(c([nH]1)Cc2c(c(c([nH]2)Cc3c(c(c([nH]3)Cc4c(c(c([nH]4)CO)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O

Canonical_SMILES OCc1[nH]c(c(c1CC(=O)O)CCC(=O)O)Cc1[nH]c(c(c1CC(=O)O)CCC(=O)O)Cc1[nH]c(c(c1CC(=O)O)CCC(=O)O)Cc1[nH]cc(c1CC(=O)O)CCC(=O)O

InChI 1/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/f/h46,48,50,52,54,56,58,60H

InChI_3D 1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)

AuxInfo 1/1/N:29,30,31,32,37,38,39,40,25,26,27,28,33,34,35,1,36,2,7,8,9,3,4,5,6,10,14,15,16,11,12,13,21,22,23,24,17,18,19,20,41,42,43,44,61,49,57,50,58,51,59,52,60,45,53,46,54,47,55,48,56/E:(46,47)(48,49)(50,51)(52,53)(54,55)(56,57)(58,59)(60,61)/F:29,30,31,32,37,38,39,40,25,26,27,28,33,34,35,1,36,2,7,8,9,3,4,5,6,10,14,15,16,11,12,13,21,22,23,24,17,18,19,20,41,42,43,44,61,57,49,58,50,59,51,60,52,53,45,54,46,55,47,56,48/rA:107nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s4;s5;s6;d3;d4;d5;d6;d7;d8;d9;;;;;;;;;s3s17;s4s18;s5s19;s6s20;s2;s7;s8;s9;s10s14;s11s15;s12s16;s13;s21s29;s22s30;s23s31;s24s32;s1s10;s11s14;s12s15;s13s16;d17;d18;d19;d20;d21;d22;d23;d24;s17;s18;s19;s20;s21;s22;s23;s24;s36;s1;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s53;s54;s55;s56;s57;s58;s59;s60;s61;/rC:-.3065,.9518,0;;1.0015,0,0;4.5296,2.519,0;8.0508,-.0032,0;11.5745,2.5155,0;3.5281,2.519,0;7.0493,-.0022,0;10.573,2.5155,0;1.3133,.9518,0;4.8361,1.5672,0;8.3582,.9483,0;11.881,1.5637,0;3.2163,1.5672,0;6.7384,.9499,0;10.2612,1.5637,0;2.1751,-1.6195,0;5.7073,4.1355,0;9.2269,-1.6208,0;12.7522,4.132,0;-1.7665,-2.4247,0;1.7677,4.9481,0;5.2865,-2.4296,0;8.8126,4.9447,0;1.5883,-.8097,0;5.1184,3.3272,0;8.6388,-.812,0;12.1634,3.3237,0;-.5888,-.8082,0;2.9413,3.3287,0;6.4617,-.8113,0;9.9862,3.3252,0;2.2648,1.2595,0;5.7873,1.2585,0;9.3097,1.256,0;12.8322,1.2551,0;-1.1777,-1.6165,0;2.3545,4.1384,0;5.8741,-1.6205,0;9.3994,4.1349,0;.5008,1.5426,0;4.0288,.9764,0;7.5515,1.5399,0;11.0737,.9729,0;3.1698,-1.5161,0;6.7017,4.0296,0;10.2214,-1.516,0;13.7466,4.0261,0;-2.7609,-2.3189,0;2.1755,5.8612,0;5.6934,-3.3431,0;9.2204,5.8577,0;1.7673,-2.5325,0;5.3017,5.0495,0;8.8204,-2.5345,0;12.3467,5.046,0;-1.361,-3.3388,0;.773,4.8448,0;4.2919,-2.3253,0;7.8179,4.8413,0;13.7834,.9464,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.7143,3.6216,0;5.5225,3.0328,0;8.2344,-1.106,0;9.0433,-.518,0;11.7592,3.6181,0;12.5675,3.0293,0;-.1847,-1.1027,0;-.993,-.5138,0;2.5364,3.0353,0;3.3461,3.6221,0;6.0571,-.5175,0;6.8663,-1.1051,0;9.5814,3.0318,0;10.3911,3.6186,0;2.1109,1.7352,0;2.4186,.7837,0;5.6329,.7829,0;5.9416,1.7341,0;9.1559,1.7317,0;9.4636,.7803,0;12.9865,1.7306,0;12.6779,.7795,0;-1.5818,-1.3221,0;-.7736,-1.9109,0;2.7593,4.4318,0;1.9496,3.845,0;6.2787,-1.9143,0;5.4695,-1.3267,0;9.8043,4.4283,0;8.9945,3.8415,0;.5,2.0426,0;4.0295,.4764,0;7.5528,2.0399,0;11.0745,.4729,0;2.0607,-2.9374,0;5.5962,5.4537,0;9.1145,-2.9389,0;12.6411,5.4502,0;-1.6554,-3.7429,0;.4796,5.2497,0;3.9981,-2.7299,0;7.5245,5.2462,0;14.1548,1.2811,0;

Duplicates ChEBI16645_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16645_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16645_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16645_t0.sdf

Formula	C₄₀H₄₆N₄O₁₇
MW	854.82
InChIKey	WDFJYRZCZIUBPR-RUUICVLZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	61
Number_Rings	4
Number_Bonds	110
Rotat_Bonds	36
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	21
HB_Donor	13
HB_Acceptor	17
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-5.21
logP	1.8409
PSA	381.79
MR	209.918
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-756.9563
PM7_Total_Energy_ev	-11303.38028
PM7_Electronic_Energy_ev	-145425.40981
PM7_Dipole_Debye	9.74195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.448
PM7_LUMO_Energy_ev	0.164
PM7_COSMO_Area_square_ang	659.84
PM7_COSMO_Volue_cubic_ang	988.65
PM7_Electron_Affinity_ev	-0.164
PM7_Ionization_Energy_ev	8.448
PM7_Energy_Gap_ev	8.612
PM7_Global_Hardness_ev	4.306
PM7_Global_Softness_ev	0.2322340919647004
PM7_Chemical_Potential_ev	-4.142
PM7_Electronigativity_ev	4.142
PM7_Back_Donation_Energy_ev	-1.0765
PM7_Electrophilicity_ev	1.9921230840687414
OPENEYE_Name	3-[5-[[3-(2-carboxyethyl)-5-[[3-(2-carboxyethyl)-5-[[3-(2-carboxyethyl)-4-(carboxymethyl)-5-(hydroxymethyl)-1~{H}-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1~{H}-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1~{H}-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1~{H}-pyrrol-3-yl]propanoic acid
SMILES	c1c(c(c([nH]1)Cc2c(c(c([nH]2)Cc3c(c(c([nH]3)Cc4c(c(c([nH]4)CO)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O
Canonical_SMILES	OCc1[nH]c(c(c1CC(=O)O)CCC(=O)O)Cc1[nH]c(c(c1CC(=O)O)CCC(=O)O)Cc1[nH]c(c(c1CC(=O)O)CCC(=O)O)Cc1[nH]cc(c1CC(=O)O)CCC(=O)O
InChI	1/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/f/h46,48,50,52,54,56,58,60H
InChI_3D	1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)
AuxInfo	1/1/N:29,30,31,32,37,38,39,40,25,26,27,28,33,34,35,1,36,2,7,8,9,3,4,5,6,10,14,15,16,11,12,13,21,22,23,24,17,18,19,20,41,42,43,44,61,49,57,50,58,51,59,52,60,45,53,46,54,47,55,48,56/E:(46,47)(48,49)(50,51)(52,53)(54,55)(56,57)(58,59)(60,61)/F:29,30,31,32,37,38,39,40,25,26,27,28,33,34,35,1,36,2,7,8,9,3,4,5,6,10,14,15,16,11,12,13,21,22,23,24,17,18,19,20,41,42,43,44,61,57,49,58,50,59,51,60,52,53,45,54,46,55,47,56,48/rA:107nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s4;s5;s6;d3;d4;d5;d6;d7;d8;d9;;;;;;;;;s3s17;s4s18;s5s19;s6s20;s2;s7;s8;s9;s10s14;s11s15;s12s16;s13;s21s29;s22s30;s23s31;s24s32;s1s10;s11s14;s12s15;s13s16;d17;d18;d19;d20;d21;d22;d23;d24;s17;s18;s19;s20;s21;s22;s23;s24;s36;s1;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s53;s54;s55;s56;s57;s58;s59;s60;s61;/rC:-.3065,.9518,0;;1.0015,0,0;4.5296,2.519,0;8.0508,-.0032,0;11.5745,2.5155,0;3.5281,2.519,0;7.0493,-.0022,0;10.573,2.5155,0;1.3133,.9518,0;4.8361,1.5672,0;8.3582,.9483,0;11.881,1.5637,0;3.2163,1.5672,0;6.7384,.9499,0;10.2612,1.5637,0;2.1751,-1.6195,0;5.7073,4.1355,0;9.2269,-1.6208,0;12.7522,4.132,0;-1.7665,-2.4247,0;1.7677,4.9481,0;5.2865,-2.4296,0;8.8126,4.9447,0;1.5883,-.8097,0;5.1184,3.3272,0;8.6388,-.812,0;12.1634,3.3237,0;-.5888,-.8082,0;2.9413,3.3287,0;6.4617,-.8113,0;9.9862,3.3252,0;2.2648,1.2595,0;5.7873,1.2585,0;9.3097,1.256,0;12.8322,1.2551,0;-1.1777,-1.6165,0;2.3545,4.1384,0;5.8741,-1.6205,0;9.3994,4.1349,0;.5008,1.5426,0;4.0288,.9764,0;7.5515,1.5399,0;11.0737,.9729,0;3.1698,-1.5161,0;6.7017,4.0296,0;10.2214,-1.516,0;13.7466,4.0261,0;-2.7609,-2.3189,0;2.1755,5.8612,0;5.6934,-3.3431,0;9.2204,5.8577,0;1.7673,-2.5325,0;5.3017,5.0495,0;8.8204,-2.5345,0;12.3467,5.046,0;-1.361,-3.3388,0;.773,4.8448,0;4.2919,-2.3253,0;7.8179,4.8413,0;13.7834,.9464,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.7143,3.6216,0;5.5225,3.0328,0;8.2344,-1.106,0;9.0433,-.518,0;11.7592,3.6181,0;12.5675,3.0293,0;-.1847,-1.1027,0;-.993,-.5138,0;2.5364,3.0353,0;3.3461,3.6221,0;6.0571,-.5175,0;6.8663,-1.1051,0;9.5814,3.0318,0;10.3911,3.6186,0;2.1109,1.7352,0;2.4186,.7837,0;5.6329,.7829,0;5.9416,1.7341,0;9.1559,1.7317,0;9.4636,.7803,0;12.9865,1.7306,0;12.6779,.7795,0;-1.5818,-1.3221,0;-.7736,-1.9109,0;2.7593,4.4318,0;1.9496,3.845,0;6.2787,-1.9143,0;5.4695,-1.3267,0;9.8043,4.4283,0;8.9945,3.8415,0;.5,2.0426,0;4.0295,.4764,0;7.5528,2.0399,0;11.0745,.4729,0;2.0607,-2.9374,0;5.5962,5.4537,0;9.1145,-2.9389,0;12.6411,5.4502,0;-1.6554,-3.7429,0;.4796,5.2497,0;3.9981,-2.7299,0;7.5245,5.2462,0;14.1548,1.2811,0;
Duplicates	ChEBI16645_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16645_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16645_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16645_t0.sdf