CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185670 (2527465)

Formula C₂₇H₃₈N₄O₆

MW 514.62

InChIKey KRTFGRDXCFYARD-RDLVCOQVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.33

logP 3.3238

PSA 142.7

MR 140.656

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.52957

PM7_Total_Energy_ev -6346.70987

PM7_Electronic_Energy_ev -64711.96734

PM7_Dipole_Debye 8.79916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.625

PM7_LUMO_Energy_ev -0.519

PM7_COSMO_Area_square_ang 499.38

PM7_COSMO_Volue_cubic_ang 646.11

PM7_Electron_Affinity_ev 0.519

PM7_Ionization_Energy_ev 9.625

PM7_Energy_Gap_ev 9.106

PM7_Global_Hardness_ev 4.553

PM7_Global_Softness_ev 0.21963540522732264

PM7_Chemical_Potential_ev -5.072

PM7_Electronigativity_ev 5.072

PM7_Back_Donation_Energy_ev -1.13825

PM7_Electrophilicity_ev 2.8250806061937186

OPENEYE_Name benzyl ~{N}-[(1~{S})-1-cyclopropyl-2-[[(1~{S})-1-[[(1~{S})-1-formyl-2-[(3~{S})-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-3,3-dimethyl-butyl]amino]-2-oxo-ethyl]carbamate

SMILES c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NC(C=O)CC2C(=O)NCC2)CC(C)(C)C)C3CC3

Canonical_SMILES O=C[C@@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](C1CC1)NC(=O)OCc1ccccc1)C[C@@H]1CCNC1=O

InChI 1/C27H38N4O6/c1-27(2,3)14-21(24(34)29-20(15-32)13-19-11-12-28-23(19)33)30-25(35)22(18-9-10-18)31-26(36)37-16-17-7-5-4-6-8-17/h4-8,15,18-22H,9-14,16H2,1-3H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36)/f/h28-31H

InChI_3D 1S/C27H38N4O6/c1-27(2,3)14-21(24(34)29-20(15-32)13-19-11-12-28-23(19)33)30-25(35)22(18-9-10-18)31-26(36)37-16-17-7-5-4-6-8-17/h4-8,15,18-22H,9-14,16H2,1-3H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36)/t19-,20-,21-,22-/m0/s1

AuxInfo 1/1/N:18,19,20,1,2,3,4,5,12,13,14,15,22,23,8,21,6,17,16,24,26,25,7,10,9,11,27,28,29,30,31,33,32,35,34,36,37/E:(1,2,3)(5,6)(7,8)(9,10)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;;s14;s7s14;s12s13;;;;s6;s16;;s8s22;s9s17;s10s23;s18s19s20s23;s7s15;s10s24;s9s26;s11s25;d7;d8;d9;d10;d11;s11s21;s1;s2;s3;s4;s5;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s29;s30;s31;/rC:-10.2213,-4.2285,0;-9.6366,-5.0397,0;-9.8164,-3.3141,0;-8.6368,-4.9356,0;-8.8166,-3.2099,0;-8.2218,-4.0201,0;-1.308,.9518,0;.2782,-2.6315,0;-3.2542,-4.7411,0;-2.1186,-3.752,0;-5.6455,-4.6223,0;-4.4355,-6.8164,0;-5.4331,-6.7462,0;;.3118,.9518,0;-1.0015,0,0;-4.8733,-5.9153,0;.2297,-6.9902,0;.4522,-5.5935,0;-1.1669,-6.7677,0;-7.2271,-3.9164,0;-.8201,-1.7406,0;-.9444,-5.3711,0;-.7164,-2.7352,0;-4.0638,-5.3282,0;-1.5315,-4.5616,0;-.3574,-6.1806,0;-.5007,1.5426,0;-1.7111,-2.8388,0;-2.341,-5.1486,0;-4.6508,-4.5187,0;-2.2592,1.2604,0;.8653,-3.4411,0;-3.3579,-3.7465,0;-3.1132,-3.8557,0;-6.053,-5.5355,0;-6.2325,-3.8128,0;-10.7186,-4.2803,0;-9.841,-5.496,0;-10.1106,-2.9098,0;-8.3445,-5.3412,0;-8.6142,-2.7527,0;.4819,-2.1749,0;-4.3837,-7.3138,0;-3.9547,-6.6792,0;-5.8899,-6.5429,0;-5.5541,-7.2313,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-5.2329,-5.5679,0;.6345,-6.6966,0;-.175,-7.2837,0;.5233,-7.3949,0;.7457,-5.9983,0;.1586,-5.1888,0;.8569,-5.3,0;-.8733,-7.1725,0;-1.4604,-6.3629,0;-1.5717,-7.0612,0;-7.1753,-4.4137,0;-7.279,-3.4191,0;-.3228,-1.6887,0;-1.3174,-1.7924,0;-1.3492,-5.6646,0;-.5397,-5.0776,0;-.6646,-3.2325,0;-3.7702,-5.7329,0;-1.1267,-4.268,0;-.5015,2.0426,0;-2.0046,-2.4341,0;-2.2892,-5.6459,0;-4.4471,-4.0621,0;

Duplicates CHEMBL5185670

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185670.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185670.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185670.sdf

Formula	C₂₇H₃₈N₄O₆
MW	514.62
InChIKey	KRTFGRDXCFYARD-RDLVCOQVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.33
logP	3.3238
PSA	142.7
MR	140.656
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.52957
PM7_Total_Energy_ev	-6346.70987
PM7_Electronic_Energy_ev	-64711.96734
PM7_Dipole_Debye	8.79916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.625
PM7_LUMO_Energy_ev	-0.519
PM7_COSMO_Area_square_ang	499.38
PM7_COSMO_Volue_cubic_ang	646.11
PM7_Electron_Affinity_ev	0.519
PM7_Ionization_Energy_ev	9.625
PM7_Energy_Gap_ev	9.106
PM7_Global_Hardness_ev	4.553
PM7_Global_Softness_ev	0.21963540522732264
PM7_Chemical_Potential_ev	-5.072
PM7_Electronigativity_ev	5.072
PM7_Back_Donation_Energy_ev	-1.13825
PM7_Electrophilicity_ev	2.8250806061937186
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-cyclopropyl-2-[[(1~{S})-1-[[(1~{S})-1-formyl-2-[(3~{S})-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-3,3-dimethyl-butyl]amino]-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NC(C=O)CC2C(=O)NCC2)CC(C)(C)C)C3CC3
Canonical_SMILES	O=C[C@@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](C1CC1)NC(=O)OCc1ccccc1)C[C@@H]1CCNC1=O
InChI	1/C27H38N4O6/c1-27(2,3)14-21(24(34)29-20(15-32)13-19-11-12-28-23(19)33)30-25(35)22(18-9-10-18)31-26(36)37-16-17-7-5-4-6-8-17/h4-8,15,18-22H,9-14,16H2,1-3H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36)/f/h28-31H
InChI_3D	1S/C27H38N4O6/c1-27(2,3)14-21(24(34)29-20(15-32)13-19-11-12-28-23(19)33)30-25(35)22(18-9-10-18)31-26(36)37-16-17-7-5-4-6-8-17/h4-8,15,18-22H,9-14,16H2,1-3H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36)/t19-,20-,21-,22-/m0/s1
AuxInfo	1/1/N:18,19,20,1,2,3,4,5,12,13,14,15,22,23,8,21,6,17,16,24,26,25,7,10,9,11,27,28,29,30,31,33,32,35,34,36,37/E:(1,2,3)(5,6)(7,8)(9,10)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;;s14;s7s14;s12s13;;;;s6;s16;;s8s22;s9s17;s10s23;s18s19s20s23;s7s15;s10s24;s9s26;s11s25;d7;d8;d9;d10;d11;s11s21;s1;s2;s3;s4;s5;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s29;s30;s31;/rC:-10.2213,-4.2285,0;-9.6366,-5.0397,0;-9.8164,-3.3141,0;-8.6368,-4.9356,0;-8.8166,-3.2099,0;-8.2218,-4.0201,0;-1.308,.9518,0;.2782,-2.6315,0;-3.2542,-4.7411,0;-2.1186,-3.752,0;-5.6455,-4.6223,0;-4.4355,-6.8164,0;-5.4331,-6.7462,0;;.3118,.9518,0;-1.0015,0,0;-4.8733,-5.9153,0;.2297,-6.9902,0;.4522,-5.5935,0;-1.1669,-6.7677,0;-7.2271,-3.9164,0;-.8201,-1.7406,0;-.9444,-5.3711,0;-.7164,-2.7352,0;-4.0638,-5.3282,0;-1.5315,-4.5616,0;-.3574,-6.1806,0;-.5007,1.5426,0;-1.7111,-2.8388,0;-2.341,-5.1486,0;-4.6508,-4.5187,0;-2.2592,1.2604,0;.8653,-3.4411,0;-3.3579,-3.7465,0;-3.1132,-3.8557,0;-6.053,-5.5355,0;-6.2325,-3.8128,0;-10.7186,-4.2803,0;-9.841,-5.496,0;-10.1106,-2.9098,0;-8.3445,-5.3412,0;-8.6142,-2.7527,0;.4819,-2.1749,0;-4.3837,-7.3138,0;-3.9547,-6.6792,0;-5.8899,-6.5429,0;-5.5541,-7.2313,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-5.2329,-5.5679,0;.6345,-6.6966,0;-.175,-7.2837,0;.5233,-7.3949,0;.7457,-5.9983,0;.1586,-5.1888,0;.8569,-5.3,0;-.8733,-7.1725,0;-1.4604,-6.3629,0;-1.5717,-7.0612,0;-7.1753,-4.4137,0;-7.279,-3.4191,0;-.3228,-1.6887,0;-1.3174,-1.7924,0;-1.3492,-5.6646,0;-.5397,-5.0776,0;-.6646,-3.2325,0;-3.7702,-5.7329,0;-1.1267,-4.268,0;-.5015,2.0426,0;-2.0046,-2.4341,0;-2.2892,-5.6459,0;-4.4471,-4.0621,0;
Duplicates	CHEMBL5185670
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185670.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185670.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185670.sdf