CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188807 (103092)

Formula C₂₇H₃₄N₂O₅

MW 466.58

InChIKey OHQUVDKQWKRCQK-LKHHGCNMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.89

logP 5.0354

PSA 93.73

MR 130.949

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.64007

PM7_Total_Energy_ev -5625.33562

PM7_Electronic_Energy_ev -52749.00242

PM7_Dipole_Debye 2.19111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.793

PM7_LUMO_Energy_ev -0.385

PM7_COSMO_Area_square_ang 499.49

PM7_COSMO_Volue_cubic_ang 593.22

PM7_Electron_Affinity_ev 0.385

PM7_Ionization_Energy_ev 8.793

PM7_Energy_Gap_ev 8.408

PM7_Global_Hardness_ev 4.204

PM7_Global_Softness_ev 0.23786869647954328

PM7_Chemical_Potential_ev -4.589

PM7_Electronigativity_ev 4.589

PM7_Back_Donation_Energy_ev -1.051

PM7_Electrophilicity_ev 2.50462904376784

OPENEYE_Name methyl (2~{S})-2-[[(2~{S})-2-(9~{H}-fluoren-9-ylmethoxycarbonylamino)-3-methyl-butanoyl]amino]-4-methyl-pentanoate

SMILES c1ccc2c(c1)-c3ccccc3C2COC(=O)NC(C(=O)NC(C(=O)OC)CC(C)C)C(C)C

Canonical_SMILES COC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)OCC1c2ccccc2c2c1cccc2)CC(C)C

InChI 1/C27H34N2O5/c1-16(2)14-23(26(31)33-5)28-25(30)24(17(3)4)29-27(32)34-15-22-20-12-8-6-10-18(20)19-11-7-9-13-21(19)22/h6-13,16-17,22-24H,14-15H2,1-5H3,(H,28,30)(H,29,32)/f/h28-29H

InChI_3D 1S/C27H34N2O5/c1-16(2)14-23(26(31)33-5)28-25(30)24(17(3)4)29-27(32)34-15-22-20-12-8-6-10-18(20)19-11-7-9-13-21(19)22/h6-13,16-17,22-24H,14-15H2,1-5H3,(H,28,30)(H,29,32)/t23-,24-/m0/s1

AuxInfo 1/1/N:17,18,19,20,21,1,2,3,4,5,6,7,8,23,22,26,27,9,10,11,12,16,25,24,13,14,15,28,29,30,31,32,33,34/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(18,19)(20,21)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;;;s11s12;;;;;;s16;;s13;s14s23;s17s18s23;s19s20s24;s13s25;s15s24;d13;d14;d15;s14s21;s15s22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.8377,5.3703,0;6.1004,6.7416,0;2.328,3.5122,0;2.4666,1.122,0;3.7252,8.2775,0;4.4931,9.465,0;1.6724,5.9284,0;.9045,4.7408,0;7.3852,7.9031,0;1.796,1.8638,0;4.9128,7.5096,0;2.86,5.1605,0;5.1226,6.5318,0;4.7029,8.4873,0;1.8823,4.9506,0;4.1449,6.322,0;3.0698,4.1827,0;4.5083,4.6285,0;6.7709,5.9998,0;1.3763,3.8193,0;6.4075,7.6933,0;2.5378,2.5344,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;2.8009,1.4938,0;3.8301,7.7886,0;3.6203,8.7663,0;3.2363,8.1725,0;4.0042,9.3601,0;4.982,9.5699,0;4.3882,9.9539,0;2.1613,6.0333,0;1.1836,5.8235,0;1.5675,6.4173,0;.7996,5.2297,0;1.0094,4.2519,0;.4157,4.6359,0;7.2803,8.392,0;7.4902,7.4143,0;7.8741,8.0081,0;1.4251,1.5285,0;1.4607,2.2347,0;4.4239,7.4046,0;5.4016,7.6145,0;2.7551,5.6494,0;5.2275,6.0429,0;5.1918,8.5922,0;1.9872,4.4618,0;3.8096,6.6929,0;3.5457,4.0292,0;

Duplicates ChEBI188807

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188807.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188807.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188807.sdf

Formula	C₂₇H₃₄N₂O₅
MW	466.58
InChIKey	OHQUVDKQWKRCQK-LKHHGCNMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.89
logP	5.0354
PSA	93.73
MR	130.949
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.64007
PM7_Total_Energy_ev	-5625.33562
PM7_Electronic_Energy_ev	-52749.00242
PM7_Dipole_Debye	2.19111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.793
PM7_LUMO_Energy_ev	-0.385
PM7_COSMO_Area_square_ang	499.49
PM7_COSMO_Volue_cubic_ang	593.22
PM7_Electron_Affinity_ev	0.385
PM7_Ionization_Energy_ev	8.793
PM7_Energy_Gap_ev	8.408
PM7_Global_Hardness_ev	4.204
PM7_Global_Softness_ev	0.23786869647954328
PM7_Chemical_Potential_ev	-4.589
PM7_Electronigativity_ev	4.589
PM7_Back_Donation_Energy_ev	-1.051
PM7_Electrophilicity_ev	2.50462904376784
OPENEYE_Name	methyl (2~{S})-2-[[(2~{S})-2-(9~{H}-fluoren-9-ylmethoxycarbonylamino)-3-methyl-butanoyl]amino]-4-methyl-pentanoate
SMILES	c1ccc2c(c1)-c3ccccc3C2COC(=O)NC(C(=O)NC(C(=O)OC)CC(C)C)C(C)C
Canonical_SMILES	COC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)OCC1c2ccccc2c2c1cccc2)CC(C)C
InChI	1/C27H34N2O5/c1-16(2)14-23(26(31)33-5)28-25(30)24(17(3)4)29-27(32)34-15-22-20-12-8-6-10-18(20)19-11-7-9-13-21(19)22/h6-13,16-17,22-24H,14-15H2,1-5H3,(H,28,30)(H,29,32)/f/h28-29H
InChI_3D	1S/C27H34N2O5/c1-16(2)14-23(26(31)33-5)28-25(30)24(17(3)4)29-27(32)34-15-22-20-12-8-6-10-18(20)19-11-7-9-13-21(19)22/h6-13,16-17,22-24H,14-15H2,1-5H3,(H,28,30)(H,29,32)/t23-,24-/m0/s1
AuxInfo	1/1/N:17,18,19,20,21,1,2,3,4,5,6,7,8,23,22,26,27,9,10,11,12,16,25,24,13,14,15,28,29,30,31,32,33,34/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(18,19)(20,21)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;;;s11s12;;;;;;s16;;s13;s14s23;s17s18s23;s19s20s24;s13s25;s15s24;d13;d14;d15;s14s21;s15s22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.8377,5.3703,0;6.1004,6.7416,0;2.328,3.5122,0;2.4666,1.122,0;3.7252,8.2775,0;4.4931,9.465,0;1.6724,5.9284,0;.9045,4.7408,0;7.3852,7.9031,0;1.796,1.8638,0;4.9128,7.5096,0;2.86,5.1605,0;5.1226,6.5318,0;4.7029,8.4873,0;1.8823,4.9506,0;4.1449,6.322,0;3.0698,4.1827,0;4.5083,4.6285,0;6.7709,5.9998,0;1.3763,3.8193,0;6.4075,7.6933,0;2.5378,2.5344,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;2.8009,1.4938,0;3.8301,7.7886,0;3.6203,8.7663,0;3.2363,8.1725,0;4.0042,9.3601,0;4.982,9.5699,0;4.3882,9.9539,0;2.1613,6.0333,0;1.1836,5.8235,0;1.5675,6.4173,0;.7996,5.2297,0;1.0094,4.2519,0;.4157,4.6359,0;7.2803,8.392,0;7.4902,7.4143,0;7.8741,8.0081,0;1.4251,1.5285,0;1.4607,2.2347,0;4.4239,7.4046,0;5.4016,7.6145,0;2.7551,5.6494,0;5.2275,6.0429,0;5.1918,8.5922,0;1.9872,4.4618,0;3.8096,6.6929,0;3.5457,4.0292,0;
Duplicates	ChEBI188807
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188807.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188807.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188807.sdf