CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16427_t0 (5637)

Formula C₃₉H₄₄N₄O₁₂

MW 760.8

InChIKey ARBDURHEPGRPSR-GZOBKVSGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 55

Number_Rings 5

Number_Bonds 103

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 16

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 1.1

logP 2.5396

PSA 260.6

MR 205.391

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -413.16024

PM7_Total_Energy_ev -9671.73707

PM7_Electronic_Energy_ev -119545.61666

PM7_Dipole_Debye 4.4936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.937

PM7_LUMO_Energy_ev -1.521

PM7_COSMO_Area_square_ang 614.81

PM7_COSMO_Volue_cubic_ang 914.74

PM7_Electron_Affinity_ev 1.521

PM7_Ionization_Energy_ev 8.937

PM7_Energy_Gap_ev 7.416

PM7_Global_Hardness_ev 3.708

PM7_Global_Softness_ev 0.2696871628910464

PM7_Chemical_Potential_ev -5.229

PM7_Electronigativity_ev 5.229

PM7_Back_Donation_Energy_ev -0.927

PM7_Electrophilicity_ev 3.6869526699029125

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-6-[3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(~{E})-(3-methyl-5-oxo-4-vinyl-pyrrol-2-ylidene)methyl]-1~{H}-pyrrol-2-yl]methyl]-4-methyl-5-[(~{E})-(4-methyl-5-oxo-3-vinyl-pyrrol-2-ylidene)methyl]-1~{H}-pyrrol-3-yl]propanoyloxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1(c(c([nH]c1C=C2C(=C(C(=O)N2)C)C=C)Cc3c(c(c([nH]3)C=C4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C

Canonical_SMILES C=CC1=C(C)C(=O)N/C/1=C/c1[nH]c(c(c1C)CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)Cc1[nH]c(c(c1CCC(=O)O)C)/C=C1/NC(=O)C(=C1C)C=C

InChI 1/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/f/h42-44,52H

InChI_3D 1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/b26-13+,27-14+/t32-,33-,34+,35-,39+/m0/s1

AuxInfo 1/1/N:17,18,34,32,31,33,21,22,35,36,38,39,20,19,37,12,2,1,11,9,10,4,3,6,5,14,13,8,7,24,25,28,27,29,26,16,15,23,30,41,40,43,42,47,51,48,53,52,54,45,44,46,50,55,49/E:(44,45)(52,53)/F:17,18,34,32,31,33,21,22,35,36,38,39,20,19,37,12,2,1,11,9,10,4,3,6,5,14,13,8,7,24,25,28,27,29,26,16,15,23,30,41,40,43,42,51,47,48,53,52,54,45,44,50,46,55,49/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;d9;d10;s9;s12;s10;s11;;;s5w13;s6w14;s9d17;s10d18;;;;s23;s26;s27;s28;s29;s1;s2;s11;s12;s4;s3;s7s8;s24s35;s25s36;s5s7;s6s8;s13s16;s14s15;d15;d16;d23;d24;d25;s26s30;s23;s24;s27;s28;s29;s25s30;s17;s17;s18;s18;s19;s20;s21;s22;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s50;s51;s52;s53;s54;/rC:;4.5296,2.519,0;1.0015,0,0;3.5281,2.519,0;-.3065,.9518,0;4.8361,1.5672,0;1.3133,.9518,0;3.2163,1.5672,0;-3.0943,2.8735,0;7.5208,-1.3551,0;-2.9904,3.8696,0;7.6237,-.3589,0;-2.1794,2.47,0;6.709,.049,0;6.5426,-1.5622,0;-2.0114,4.081,0;-4.8263,2.8698,0;9.2152,-1.7144,0;-1.9711,1.4919,0;6.5006,1.0271,0;-3.9592,2.3717,0;8.2643,-2.0239,0;1.0027,-5.3575,0;1.7677,4.9481,0;2.7619,-2.4292,0;1.9746,-5.593,0;2.8095,-6.1528,0;3.7058,-5.7094,0;3.7758,-4.7118,0;2.9409,-4.152,0;-.5888,-.8082,0;5.1184,3.3272,0;-3.7349,4.5372,0;8.4894,.1416,0;2.9413,3.3287,0;1.5883,-.8097,0;2.2648,1.2595,0;2.3545,4.1384,0;2.1751,-1.6195,0;.5008,1.5426,0;4.0288,.9764,0;-1.508,3.2116,0;6.0378,-.6985,0;6.1379,-2.4767,0;-1.6067,4.9955,0;.7207,-4.3981,0;2.1755,5.8612,0;3.7566,-2.3258,0;2.0361,-4.5897,0;.3129,-6.0815,0;.773,4.8448,0;3.8447,-7.5638,0;5.4459,-5.5234,0;4.4847,-3.1118,0;2.3541,-3.3422,0;-4.8274,3.3698,0;-5.2588,2.6189,0;9.3189,-1.2253,0;9.5869,-2.0488,0;-2.3425,1.1572,0;6.8721,1.3618,0;-3.9582,1.8717,0;8.1606,-2.513,0;1.7734,-6.0507,0;2.4635,-6.5138,0;3.8454,-6.1895,0;4.261,-4.8324,0;3.288,-3.792,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;4.7143,3.6216,0;5.5225,3.0328,0;5.4128,3.7313,0;-3.4011,4.9095,0;-4.0687,4.165,0;-4.1072,4.871,0;8.7397,-.2913,0;8.2392,.5745,0;8.9223,.3919,0;2.5364,3.0353,0;3.3461,3.6221,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.1109,1.7352,0;2.4186,.7837,0;2.7593,4.4318,0;1.9496,3.845,0;1.7703,-1.9129,0;2.58,-1.326,0;.5,2.0426,0;4.0295,.4764,0;-1.0108,3.159,0;5.5404,-.6479,0;-.1731,-5.9637,0;.4796,5.2497,0;3.6435,-8.0215,0;5.7405,-5.9274,0;4.9819,-3.0587,0;

Duplicates ChEBI16427_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16427_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16427_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16427_t0.sdf

Formula	C₃₉H₄₄N₄O₁₂
MW	760.8
InChIKey	ARBDURHEPGRPSR-GZOBKVSGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	55
Number_Rings	5
Number_Bonds	103
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	16
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	1.1
logP	2.5396
PSA	260.6
MR	205.391
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-413.16024
PM7_Total_Energy_ev	-9671.73707
PM7_Electronic_Energy_ev	-119545.61666
PM7_Dipole_Debye	4.4936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.937
PM7_LUMO_Energy_ev	-1.521
PM7_COSMO_Area_square_ang	614.81
PM7_COSMO_Volue_cubic_ang	914.74
PM7_Electron_Affinity_ev	1.521
PM7_Ionization_Energy_ev	8.937
PM7_Energy_Gap_ev	7.416
PM7_Global_Hardness_ev	3.708
PM7_Global_Softness_ev	0.2696871628910464
PM7_Chemical_Potential_ev	-5.229
PM7_Electronigativity_ev	5.229
PM7_Back_Donation_Energy_ev	-0.927
PM7_Electrophilicity_ev	3.6869526699029125
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(~{E})-(3-methyl-5-oxo-4-vinyl-pyrrol-2-ylidene)methyl]-1~{H}-pyrrol-2-yl]methyl]-4-methyl-5-[(~{E})-(4-methyl-5-oxo-3-vinyl-pyrrol-2-ylidene)methyl]-1~{H}-pyrrol-3-yl]propanoyloxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1(c(c([nH]c1C=C2C(=C(C(=O)N2)C)C=C)Cc3c(c(c([nH]3)C=C4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C
Canonical_SMILES	C=CC1=C(C)C(=O)N/C/1=C/c1[nH]c(c(c1C)CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)Cc1[nH]c(c(c1CCC(=O)O)C)/C=C1/NC(=O)C(=C1C)C=C
InChI	1/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/f/h42-44,52H
InChI_3D	1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/b26-13+,27-14+/t32-,33-,34+,35-,39+/m0/s1
AuxInfo	1/1/N:17,18,34,32,31,33,21,22,35,36,38,39,20,19,37,12,2,1,11,9,10,4,3,6,5,14,13,8,7,24,25,28,27,29,26,16,15,23,30,41,40,43,42,47,51,48,53,52,54,45,44,46,50,55,49/E:(44,45)(52,53)/F:17,18,34,32,31,33,21,22,35,36,38,39,20,19,37,12,2,1,11,9,10,4,3,6,5,14,13,8,7,24,25,28,27,29,26,16,15,23,30,41,40,43,42,51,47,48,53,52,54,45,44,50,46,55,49/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;d9;d10;s9;s12;s10;s11;;;s5w13;s6w14;s9d17;s10d18;;;;s23;s26;s27;s28;s29;s1;s2;s11;s12;s4;s3;s7s8;s24s35;s25s36;s5s7;s6s8;s13s16;s14s15;d15;d16;d23;d24;d25;s26s30;s23;s24;s27;s28;s29;s25s30;s17;s17;s18;s18;s19;s20;s21;s22;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s50;s51;s52;s53;s54;/rC:;4.5296,2.519,0;1.0015,0,0;3.5281,2.519,0;-.3065,.9518,0;4.8361,1.5672,0;1.3133,.9518,0;3.2163,1.5672,0;-3.0943,2.8735,0;7.5208,-1.3551,0;-2.9904,3.8696,0;7.6237,-.3589,0;-2.1794,2.47,0;6.709,.049,0;6.5426,-1.5622,0;-2.0114,4.081,0;-4.8263,2.8698,0;9.2152,-1.7144,0;-1.9711,1.4919,0;6.5006,1.0271,0;-3.9592,2.3717,0;8.2643,-2.0239,0;1.0027,-5.3575,0;1.7677,4.9481,0;2.7619,-2.4292,0;1.9746,-5.593,0;2.8095,-6.1528,0;3.7058,-5.7094,0;3.7758,-4.7118,0;2.9409,-4.152,0;-.5888,-.8082,0;5.1184,3.3272,0;-3.7349,4.5372,0;8.4894,.1416,0;2.9413,3.3287,0;1.5883,-.8097,0;2.2648,1.2595,0;2.3545,4.1384,0;2.1751,-1.6195,0;.5008,1.5426,0;4.0288,.9764,0;-1.508,3.2116,0;6.0378,-.6985,0;6.1379,-2.4767,0;-1.6067,4.9955,0;.7207,-4.3981,0;2.1755,5.8612,0;3.7566,-2.3258,0;2.0361,-4.5897,0;.3129,-6.0815,0;.773,4.8448,0;3.8447,-7.5638,0;5.4459,-5.5234,0;4.4847,-3.1118,0;2.3541,-3.3422,0;-4.8274,3.3698,0;-5.2588,2.6189,0;9.3189,-1.2253,0;9.5869,-2.0488,0;-2.3425,1.1572,0;6.8721,1.3618,0;-3.9582,1.8717,0;8.1606,-2.513,0;1.7734,-6.0507,0;2.4635,-6.5138,0;3.8454,-6.1895,0;4.261,-4.8324,0;3.288,-3.792,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;4.7143,3.6216,0;5.5225,3.0328,0;5.4128,3.7313,0;-3.4011,4.9095,0;-4.0687,4.165,0;-4.1072,4.871,0;8.7397,-.2913,0;8.2392,.5745,0;8.9223,.3919,0;2.5364,3.0353,0;3.3461,3.6221,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.1109,1.7352,0;2.4186,.7837,0;2.7593,4.4318,0;1.9496,3.845,0;1.7703,-1.9129,0;2.58,-1.326,0;.5,2.0426,0;4.0295,.4764,0;-1.0108,3.159,0;5.5404,-.6479,0;-.1731,-5.9637,0;.4796,5.2497,0;3.6435,-8.0215,0;5.7405,-5.9274,0;4.9819,-3.0587,0;
Duplicates	ChEBI16427_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16427_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16427_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16427_t0.sdf