CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188102_t0 (102466)

Formula C₃₃H₃₄N₄O₆

MW 582.65

InChIKey RCNSAJSGRJSBKK-XELKVOHMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.7

logP 2.8246

PSA 164.71

MR 173.146

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.6228

PM7_Total_Energy_ev -7026.10273

PM7_Electronic_Energy_ev -75807.14018

PM7_Dipole_Debye 4.42955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.083

PM7_LUMO_Energy_ev -1.733

PM7_COSMO_Area_square_ang 537.31

PM7_COSMO_Volue_cubic_ang 731.23

PM7_Electron_Affinity_ev 1.733

PM7_Ionization_Energy_ev 8.083

PM7_Energy_Gap_ev 6.35

PM7_Global_Hardness_ev 3.175

PM7_Global_Softness_ev 0.31496062992125984

PM7_Chemical_Potential_ev -4.908

PM7_Electronigativity_ev 4.908

PM7_Back_Donation_Energy_ev -0.79375

PM7_Electrophilicity_ev 3.7934588976377954

OPENEYE_Name 3-[(2~{Z},5~{Z})-2-[[3-(2-carboxyethyl)-4-methyl-5-[(~{Z})-(4-methyl-5-oxo-3-vinyl-pyrrol-2-ylidene)methyl]-1~{H}-pyrrol-2-yl]methylene]-4-methyl-5-[(3-methyl-5-oxo-4-vinyl-pyrrol-2-yl)methylene]pyrrol-3-yl]propanoic acid

SMILES c1(c(c([nH]c1C=C2C(=C(C(=O)N2)C)C=C)C=c3c(c(c(=CC4=NC(=O)C(=C4C)C=C)[nH]3)C)CCC(=O)O)CCC(=O)O)C

Canonical_SMILES C=CC1=C(C)C(=NC1=O)/C=c/1[nH]/c(=Cc2[nH]c(c(c2CCC(=O)O)C)/C=C/2NC(=O)C(=C2C=C)C)/c(c1C)CCC(=O)O

InChI 1/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/f/h37-38,40H

InChI_3D 1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13-,27-14-,28-15-

AuxInfo 1/1/N:17,18,28,29,26,27,21,22,31,30,33,32,23,19,20,8,9,1,7,5,6,10,2,12,3,14,11,13,4,25,24,16,15,36,35,34,37,41,43,40,42,39,38/E:(38,39)(40,41)/F:17,18,28,29,26,27,21,22,31,30,33,32,23,19,20,8,9,1,7,5,6,10,2,12,3,14,11,13,4,25,24,16,15,36,35,34,37,43,41,42,40,39,38/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;d5;d6;;d9;s5;s9;s10;s8;s6;s7;;;s3w11;s4w13;s5d17;s6d18;w12s14;;;s1;s7;s8;s9;s2;s10;s24s30;s25s31;d14s15;s3s4;s12s13;s11s16;d15;d16;d24;d25;s24;s25;s17;s17;s18;s18;s19;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s35;s36;s37;s42;s43;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.0943,2.8735,0;4.1581,7.9479,0;-2.9904,3.8696,0;3.3468,7.3607,0;4.0009,3.8714,0;4.1028,2.8751,0;-2.1794,2.47,0;3.0229,4.0795,0;3.1877,2.4681,0;3.6523,6.4068,0;4.9644,7.3565,0;-2.0114,4.081,0;-4.8263,2.8698,0;5.0288,9.4451,0;-1.9711,1.4919,0;2.9784,1.4902,0;-3.9592,2.3717,0;4.1612,8.9479,0;2.6191,4.9943,0;2.7619,-2.4292,0;6.6985,1.371,0;-.5888,-.8082,0;-3.7349,4.5372,0;2.3967,7.6725,0;4.7451,4.5394,0;1.5883,-.8097,0;4.9681,2.3737,0;2.1751,-1.6195,0;5.8333,1.8724,0;4.6568,6.4046,0;.5008,1.5426,0;2.5173,3.2163,0;-1.508,3.2116,0;5.9159,7.6642,0;-1.6067,4.9955,0;2.3541,-3.3422,0;6.6969,.371,0;3.7566,-2.3258,0;7.5653,1.8696,0;-5.2588,2.6189,0;-4.8274,3.3698,0;5.461,9.1938,0;5.0304,9.9451,0;-2.3425,1.1572,0;3.3495,1.1552,0;-3.9582,1.8717,0;3.729,9.1992,0;2.122,5.0482,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;-3.4011,4.9095,0;-4.0687,4.165,0;-4.1072,4.871,0;2.2407,7.1975,0;2.5526,8.1476,0;1.9216,7.8285,0;5.0791,4.1674,0;4.4111,4.9115,0;5.1171,4.8735,0;1.9932,-.5163,0;1.1834,-1.1031,0;5.2187,2.8064,0;4.7174,1.9411,0;1.7703,-1.9129,0;2.58,-1.326,0;5.5826,1.4397,0;6.084,2.305,0;.5,2.0426,0;2.0198,3.1662,0;-1.0108,3.159,0;4.05,-2.7307,0;7.9979,1.6189,0;

Duplicates ChEBI188102_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188102_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188102_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188102_t0.sdf

Formula	C₃₃H₃₄N₄O₆
MW	582.65
InChIKey	RCNSAJSGRJSBKK-XELKVOHMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.7
logP	2.8246
PSA	164.71
MR	173.146
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.6228
PM7_Total_Energy_ev	-7026.10273
PM7_Electronic_Energy_ev	-75807.14018
PM7_Dipole_Debye	4.42955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.083
PM7_LUMO_Energy_ev	-1.733
PM7_COSMO_Area_square_ang	537.31
PM7_COSMO_Volue_cubic_ang	731.23
PM7_Electron_Affinity_ev	1.733
PM7_Ionization_Energy_ev	8.083
PM7_Energy_Gap_ev	6.35
PM7_Global_Hardness_ev	3.175
PM7_Global_Softness_ev	0.31496062992125984
PM7_Chemical_Potential_ev	-4.908
PM7_Electronigativity_ev	4.908
PM7_Back_Donation_Energy_ev	-0.79375
PM7_Electrophilicity_ev	3.7934588976377954
OPENEYE_Name	3-[(2~{Z},5~{Z})-2-[[3-(2-carboxyethyl)-4-methyl-5-[(~{Z})-(4-methyl-5-oxo-3-vinyl-pyrrol-2-ylidene)methyl]-1~{H}-pyrrol-2-yl]methylene]-4-methyl-5-[(3-methyl-5-oxo-4-vinyl-pyrrol-2-yl)methylene]pyrrol-3-yl]propanoic acid
SMILES	c1(c(c([nH]c1C=C2C(=C(C(=O)N2)C)C=C)C=c3c(c(c(=CC4=NC(=O)C(=C4C)C=C)[nH]3)C)CCC(=O)O)CCC(=O)O)C
Canonical_SMILES	C=CC1=C(C)C(=NC1=O)/C=c/1[nH]/c(=Cc2[nH]c(c(c2CCC(=O)O)C)/C=C/2NC(=O)C(=C2C=C)C)/c(c1C)CCC(=O)O
InChI	1/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/f/h37-38,40H
InChI_3D	1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13-,27-14-,28-15-
AuxInfo	1/1/N:17,18,28,29,26,27,21,22,31,30,33,32,23,19,20,8,9,1,7,5,6,10,2,12,3,14,11,13,4,25,24,16,15,36,35,34,37,41,43,40,42,39,38/E:(38,39)(40,41)/F:17,18,28,29,26,27,21,22,31,30,33,32,23,19,20,8,9,1,7,5,6,10,2,12,3,14,11,13,4,25,24,16,15,36,35,34,37,43,41,42,40,39,38/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;d5;d6;;d9;s5;s9;s10;s8;s6;s7;;;s3w11;s4w13;s5d17;s6d18;w12s14;;;s1;s7;s8;s9;s2;s10;s24s30;s25s31;d14s15;s3s4;s12s13;s11s16;d15;d16;d24;d25;s24;s25;s17;s17;s18;s18;s19;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s35;s36;s37;s42;s43;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.0943,2.8735,0;4.1581,7.9479,0;-2.9904,3.8696,0;3.3468,7.3607,0;4.0009,3.8714,0;4.1028,2.8751,0;-2.1794,2.47,0;3.0229,4.0795,0;3.1877,2.4681,0;3.6523,6.4068,0;4.9644,7.3565,0;-2.0114,4.081,0;-4.8263,2.8698,0;5.0288,9.4451,0;-1.9711,1.4919,0;2.9784,1.4902,0;-3.9592,2.3717,0;4.1612,8.9479,0;2.6191,4.9943,0;2.7619,-2.4292,0;6.6985,1.371,0;-.5888,-.8082,0;-3.7349,4.5372,0;2.3967,7.6725,0;4.7451,4.5394,0;1.5883,-.8097,0;4.9681,2.3737,0;2.1751,-1.6195,0;5.8333,1.8724,0;4.6568,6.4046,0;.5008,1.5426,0;2.5173,3.2163,0;-1.508,3.2116,0;5.9159,7.6642,0;-1.6067,4.9955,0;2.3541,-3.3422,0;6.6969,.371,0;3.7566,-2.3258,0;7.5653,1.8696,0;-5.2588,2.6189,0;-4.8274,3.3698,0;5.461,9.1938,0;5.0304,9.9451,0;-2.3425,1.1572,0;3.3495,1.1552,0;-3.9582,1.8717,0;3.729,9.1992,0;2.122,5.0482,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;-3.4011,4.9095,0;-4.0687,4.165,0;-4.1072,4.871,0;2.2407,7.1975,0;2.5526,8.1476,0;1.9216,7.8285,0;5.0791,4.1674,0;4.4111,4.9115,0;5.1171,4.8735,0;1.9932,-.5163,0;1.1834,-1.1031,0;5.2187,2.8064,0;4.7174,1.9411,0;1.7703,-1.9129,0;2.58,-1.326,0;5.5826,1.4397,0;6.084,2.305,0;.5,2.0426,0;2.0198,3.1662,0;-1.0108,3.159,0;4.05,-2.7307,0;7.9979,1.6189,0;
Duplicates	ChEBI188102_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188102_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188102_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188102_t0.sdf