CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184028 (98763)

Formula C₃₀H₃₁NO₈

MW 533.58

InChIKey MRLKIVNZXCRDEV-ACIDLTHQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.91

logP 3.1046

PSA 138.45

MR 143.964

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.36753

PM7_Total_Energy_ev -6650.89503

PM7_Electronic_Energy_ev -68957.41088

PM7_Dipole_Debye 6.30305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.495

PM7_LUMO_Energy_ev -0.963

PM7_COSMO_Area_square_ang 453.67

PM7_COSMO_Volue_cubic_ang 654.98

PM7_Electron_Affinity_ev 0.963

PM7_Ionization_Energy_ev 8.495

PM7_Energy_Gap_ev 7.532

PM7_Global_Hardness_ev 3.766

PM7_Global_Softness_ev 0.2655337227827934

PM7_Chemical_Potential_ev -4.729

PM7_Electronigativity_ev 4.729

PM7_Back_Donation_Energy_ev -0.9415

PM7_Electrophilicity_ev 2.969123871481678

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentoxy]tetrahydropyran-2-carboxylic acid

SMILES c1ccc2c(c1)cccc2C(=O)c3cn(c4c3cccc4)CCCCCOC5C(C(C(C(O5)C(=O)O)O)O)O

Canonical_SMILES OC(=O)[C@H]1O[C@@H](OCCCCCn2cc(c3c2cccc3)C(=O)c2cccc3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C30H31NO8/c32-24(21-13-8-10-18-9-2-3-11-19(18)21)22-17-31(23-14-5-4-12-20(22)23)15-6-1-7-16-38-30-27(35)25(33)26(34)28(39-30)29(36)37/h2-5,8-14,17,25-28,30,33-35H,1,6-7,15-16H2,(H,36,37)/f/h36H

InChI_3D 1S/C30H31NO8/c32-24(21-13-8-10-18-9-2-3-11-19(18)21)22-17-31(23-14-5-4-12-20(22)23)15-6-1-7-16-38-30-27(35)25(33)26(34)28(39-30)29(36)37/h2-5,8-14,17,25-28,30,33-35H,1,6-7,15-16H2,(H,36,37)/t25-,26-,27+,28-,30+/m0/s1

AuxInfo 1/1/N:26,1,2,3,4,27,28,5,6,9,7,8,10,11,29,30,12,13,14,15,16,17,18,19,23,22,24,21,20,25,31,32,37,36,38,33,35,39,34/E:(36,37)/F:26,1,2,3,4,27,28,5,6,9,7,8,10,11,29,30,12,13,14,15,16,17,18,19,23,22,24,21,20,25,31,32,37,36,38,35,33,39,34/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;;d6s9;d7s13;d8;d10s14;d12s15;d11s15;s16s17;;s20;s21;s22;s23;s24;;s26;s26;s27;s28;s12s18s29;d19;d20;s21s25;s20;s22;s23;s24;s25s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s35;s36;s37;s38;/rC:4.9117,-4.3329,0;3.9285,-4.1211,0;;0,1.0058,0;5.6412,-.9355,0;5.5811,-3.5893,0;3.6148,-3.1657,0;.868,-.4978,0;5.9477,-1.8925,0;4.6578,-.725,0;.868,1.5138,0;3.2858,.5023,0;5.2774,-2.6347,0;4.294,-2.4242,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;6.9724,7.1175,0;6.5905,8.0417,0;6.5515,9.0462,0;5.6653,9.5096,0;4.8178,8.9788,0;4.8568,7.9743,0;3.6208,4.1701,0;3.3118,3.219,0;3.9298,5.1211,0;3.0028,2.268,0;4.2388,6.0722,0;2.6938,1.3169,0;2.3336,-2.0067,0;6.363,6.3247,0;5.7434,7.5007,0;7.9638,6.9861,0;7.0825,10.7137,0;4.4905,10.8066,0;3.1071,8.6098,0;4.5478,7.0233,0;5.0655,-4.8086,0;3.594,-4.4927,0;-.4327,-.2506,0;-.4337,1.2545,0;5.9768,-.5649,0;6.0698,-3.6947,0;3.1261,-3.0605,0;.8677,-.9978,0;6.4364,-1.9979,0;4.5044,-.2491,0;.868,2.0138,0;3.7858,.5023,0;7.079,8.1486,0;7.047,8.979,0;5.9712,9.9051,0;4.6296,9.442,0;4.3616,8.0429,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4543,5.2756,0;4.4054,4.9666,0;3.4783,2.1135,0;2.5273,2.4225,0;3.7633,6.2267,0;4.7144,5.9177,0;8.1547,6.524,0;7.5709,10.8205,0;4.6436,11.2826,0;2.7715,8.9804,0;

Duplicates ChEBI184028

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184028.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184028.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184028.sdf

Formula	C₃₀H₃₁NO₈
MW	533.58
InChIKey	MRLKIVNZXCRDEV-ACIDLTHQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.91
logP	3.1046
PSA	138.45
MR	143.964
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.36753
PM7_Total_Energy_ev	-6650.89503
PM7_Electronic_Energy_ev	-68957.41088
PM7_Dipole_Debye	6.30305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.495
PM7_LUMO_Energy_ev	-0.963
PM7_COSMO_Area_square_ang	453.67
PM7_COSMO_Volue_cubic_ang	654.98
PM7_Electron_Affinity_ev	0.963
PM7_Ionization_Energy_ev	8.495
PM7_Energy_Gap_ev	7.532
PM7_Global_Hardness_ev	3.766
PM7_Global_Softness_ev	0.2655337227827934
PM7_Chemical_Potential_ev	-4.729
PM7_Electronigativity_ev	4.729
PM7_Back_Donation_Energy_ev	-0.9415
PM7_Electrophilicity_ev	2.969123871481678
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1ccc2c(c1)cccc2C(=O)c3cn(c4c3cccc4)CCCCCOC5C(C(C(C(O5)C(=O)O)O)O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@@H](OCCCCCn2cc(c3c2cccc3)C(=O)c2cccc3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C30H31NO8/c32-24(21-13-8-10-18-9-2-3-11-19(18)21)22-17-31(23-14-5-4-12-20(22)23)15-6-1-7-16-38-30-27(35)25(33)26(34)28(39-30)29(36)37/h2-5,8-14,17,25-28,30,33-35H,1,6-7,15-16H2,(H,36,37)/f/h36H
InChI_3D	1S/C30H31NO8/c32-24(21-13-8-10-18-9-2-3-11-19(18)21)22-17-31(23-14-5-4-12-20(22)23)15-6-1-7-16-38-30-27(35)25(33)26(34)28(39-30)29(36)37/h2-5,8-14,17,25-28,30,33-35H,1,6-7,15-16H2,(H,36,37)/t25-,26-,27+,28-,30+/m0/s1
AuxInfo	1/1/N:26,1,2,3,4,27,28,5,6,9,7,8,10,11,29,30,12,13,14,15,16,17,18,19,23,22,24,21,20,25,31,32,37,36,38,33,35,39,34/E:(36,37)/F:26,1,2,3,4,27,28,5,6,9,7,8,10,11,29,30,12,13,14,15,16,17,18,19,23,22,24,21,20,25,31,32,37,36,38,35,33,39,34/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;;d6s9;d7s13;d8;d10s14;d12s15;d11s15;s16s17;;s20;s21;s22;s23;s24;;s26;s26;s27;s28;s12s18s29;d19;d20;s21s25;s20;s22;s23;s24;s25s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s35;s36;s37;s38;/rC:4.9117,-4.3329,0;3.9285,-4.1211,0;;0,1.0058,0;5.6412,-.9355,0;5.5811,-3.5893,0;3.6148,-3.1657,0;.868,-.4978,0;5.9477,-1.8925,0;4.6578,-.725,0;.868,1.5138,0;3.2858,.5023,0;5.2774,-2.6347,0;4.294,-2.4242,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;6.9724,7.1175,0;6.5905,8.0417,0;6.5515,9.0462,0;5.6653,9.5096,0;4.8178,8.9788,0;4.8568,7.9743,0;3.6208,4.1701,0;3.3118,3.219,0;3.9298,5.1211,0;3.0028,2.268,0;4.2388,6.0722,0;2.6938,1.3169,0;2.3336,-2.0067,0;6.363,6.3247,0;5.7434,7.5007,0;7.9638,6.9861,0;7.0825,10.7137,0;4.4905,10.8066,0;3.1071,8.6098,0;4.5478,7.0233,0;5.0655,-4.8086,0;3.594,-4.4927,0;-.4327,-.2506,0;-.4337,1.2545,0;5.9768,-.5649,0;6.0698,-3.6947,0;3.1261,-3.0605,0;.8677,-.9978,0;6.4364,-1.9979,0;4.5044,-.2491,0;.868,2.0138,0;3.7858,.5023,0;7.079,8.1486,0;7.047,8.979,0;5.9712,9.9051,0;4.6296,9.442,0;4.3616,8.0429,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4543,5.2756,0;4.4054,4.9666,0;3.4783,2.1135,0;2.5273,2.4225,0;3.7633,6.2267,0;4.7144,5.9177,0;8.1547,6.524,0;7.5709,10.8205,0;4.6436,11.2826,0;2.7715,8.9804,0;
Duplicates	ChEBI184028
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184028.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184028.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184028.sdf