CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199403 (2542361)

Formula C₂₈H₃₈N₄O₆

MW 526.63

InChIKey LWFAKCHGRFSJTJ-MMUUCWGANA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 3

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 2.51

logP 3.612

PSA 142.7

MR 143.647

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.78813

PM7_Total_Energy_ev -6469.54217

PM7_Electronic_Energy_ev -66487.29501

PM7_Dipole_Debye 10.968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.434

PM7_LUMO_Energy_ev -0.549

PM7_COSMO_Area_square_ang 517.26

PM7_COSMO_Volue_cubic_ang 656.12

PM7_Electron_Affinity_ev 0.549

PM7_Ionization_Energy_ev 9.434

PM7_Energy_Gap_ev 8.885

PM7_Global_Hardness_ev 4.4425

PM7_Global_Softness_ev 0.22509848058525606

PM7_Chemical_Potential_ev -4.9915

PM7_Electronigativity_ev 4.9915

PM7_Back_Donation_Energy_ev -1.110625

PM7_Electrophilicity_ev 2.8041724535734383

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

SMILES c1ccc(cc1)COC(=O)NC2(CC2)C(=O)NC(C(=O)NC(C=O)CC3C(=O)NCC3)CC4CCCCC4

Canonical_SMILES O=C[C@@H](NC(=O)[C@@H](NC(=O)C1(CC1)NC(=O)OCc1ccccc1)CC1CCCCC1)C[C@@H]1CCNC1=O

InChI 1/C28H38N4O6/c33-17-22(16-21-11-14-29-24(21)34)30-25(35)23(15-19-7-3-1-4-8-19)31-26(36)28(12-13-28)32-27(37)38-18-20-9-5-2-6-10-20/h2,5-6,9-10,17,19,21-23H,1,3-4,7-8,11-16,18H2,(H,29,34)(H,30,35)(H,31,36)(H,32,37)/f/h29-32H

InChI_3D 1S/C28H38N4O6/c33-17-22(16-21-11-14-29-24(21)34)30-25(35)23(15-19-7-3-1-4-8-19)31-26(36)28(12-13-28)32-27(37)38-18-20-9-5-2-6-10-20/h2,5-6,9-10,17,19,21-23H,1,3-4,7-8,11-16,18H2,(H,29,34)(H,30,35)(H,31,36)(H,32,37)/t21-,22-,23-/m0/s1

AuxInfo 1/1/N:12,1,13,14,2,3,15,16,4,5,19,17,18,20,26,25,8,24,22,6,21,27,28,7,10,9,11,23,29,31,30,32,34,33,36,35,37,38/E:(3,4)(5,6)(7,8)(9,10)(12,13)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s12;s13;s14;;s17;;s19;s7s19;s15s16;s9s17s18;s6;s21;s22;s8s25;s10s26;s7s20;s9s28;s10s27;s11s23;d7;d8;d9;d10;d11;s11s24;s1;s2;s3;s4;s5;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;/rC:4.7341,-12.4113,0;3.7364,-12.3428,0;5.297,-11.5848,0;3.2972,-11.4387,0;4.8578,-10.6806,0;3.8556,-10.6029,0;-1.308,.9518,0;-1.7111,-2.8388,0;-.3018,-6.7136,0;.3004,-4.1373,0;1.9843,-8.7326,0;4.8027,-5.9758,0;3.904,-6.4143,0;4.8782,-4.9786,0;3.0722,-5.8498,0;4.0465,-4.4142,0;-1.1613,-7.9843,0;-.4428,-8.6798,0;;.3118,.9518,0;-1.0015,0,0;3.1393,-4.8469,0;-.1981,-7.7083,0;3.4187,-9.7035,0;-.8201,-1.7406,0;1.3987,-5.0283,0;-.7164,-2.7352,0;.4041,-5.1319,0;-.5007,1.5426,0;.5077,-6.1266,0;-.6128,-3.7298,0;1.5474,-7.8331,0;-2.2592,1.2604,0;-2.2981,-2.0293,0;-1.215,-6.3061,0;1.1099,-3.5503,0;1.4238,-9.5608,0;2.9818,-8.804,0;4.9525,-12.861,0;3.4567,-12.7573,0;5.7957,-11.6211,0;2.7983,-11.4045,0;5.1393,-10.2673,0;-1.9148,-3.2954,0;5.3002,-5.9254,0;4.9397,-6.4567,0;4.1975,-6.819,0;3.556,-6.7733,0;5.0833,-4.5226,0;5.3628,-5.1019,0;2.8684,-6.3064,0;2.5869,-5.7294,0;3.7553,-4.0077,0;4.3955,-4.0562,0;-1.566,-8.2778,0;-1.3802,-7.5348,0;.0136,-8.8841,0;-.723,-9.0939,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;3.0037,-4.3656,0;2.969,-9.9219,0;3.8685,-9.485,0;-.3228,-1.6887,0;-1.3174,-1.7924,0;1.4505,-5.5256,0;1.3469,-4.531,0;-.2191,-2.6834,0;-.0932,-5.1838,0;-.5015,2.0426,0;.9643,-6.3303,0;-1.0175,-4.0233,0;1.8277,-7.419,0;

Duplicates CHEMBL5199403

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199403.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199403.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199403.sdf

Formula	C₂₈H₃₈N₄O₆
MW	526.63
InChIKey	LWFAKCHGRFSJTJ-MMUUCWGANA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	3
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	2.51
logP	3.612
PSA	142.7
MR	143.647
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.78813
PM7_Total_Energy_ev	-6469.54217
PM7_Electronic_Energy_ev	-66487.29501
PM7_Dipole_Debye	10.968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.434
PM7_LUMO_Energy_ev	-0.549
PM7_COSMO_Area_square_ang	517.26
PM7_COSMO_Volue_cubic_ang	656.12
PM7_Electron_Affinity_ev	0.549
PM7_Ionization_Energy_ev	9.434
PM7_Energy_Gap_ev	8.885
PM7_Global_Hardness_ev	4.4425
PM7_Global_Softness_ev	0.22509848058525606
PM7_Chemical_Potential_ev	-4.9915
PM7_Electronigativity_ev	4.9915
PM7_Back_Donation_Energy_ev	-1.110625
PM7_Electrophilicity_ev	2.8041724535734383
OPENEYE_Name	benzyl ~{N}-[1-[[(1~{S})-1-(cyclohexylmethyl)-2-[[(1~{S})-1-formyl-2-[(3~{S})-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxo-ethyl]carbamoyl]cyclopropyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NC2(CC2)C(=O)NC(C(=O)NC(C=O)CC3C(=O)NCC3)CC4CCCCC4
Canonical_SMILES	O=C[C@@H](NC(=O)[C@@H](NC(=O)C1(CC1)NC(=O)OCc1ccccc1)CC1CCCCC1)C[C@@H]1CCNC1=O
InChI	1/C28H38N4O6/c33-17-22(16-21-11-14-29-24(21)34)30-25(35)23(15-19-7-3-1-4-8-19)31-26(36)28(12-13-28)32-27(37)38-18-20-9-5-2-6-10-20/h2,5-6,9-10,17,19,21-23H,1,3-4,7-8,11-16,18H2,(H,29,34)(H,30,35)(H,31,36)(H,32,37)/f/h29-32H
InChI_3D	1S/C28H38N4O6/c33-17-22(16-21-11-14-29-24(21)34)30-25(35)23(15-19-7-3-1-4-8-19)31-26(36)28(12-13-28)32-27(37)38-18-20-9-5-2-6-10-20/h2,5-6,9-10,17,19,21-23H,1,3-4,7-8,11-16,18H2,(H,29,34)(H,30,35)(H,31,36)(H,32,37)/t21-,22-,23-/m0/s1
AuxInfo	1/1/N:12,1,13,14,2,3,15,16,4,5,19,17,18,20,26,25,8,24,22,6,21,27,28,7,10,9,11,23,29,31,30,32,34,33,36,35,37,38/E:(3,4)(5,6)(7,8)(9,10)(12,13)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s12;s13;s14;;s17;;s19;s7s19;s15s16;s9s17s18;s6;s21;s22;s8s25;s10s26;s7s20;s9s28;s10s27;s11s23;d7;d8;d9;d10;d11;s11s24;s1;s2;s3;s4;s5;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;/rC:4.7341,-12.4113,0;3.7364,-12.3428,0;5.297,-11.5848,0;3.2972,-11.4387,0;4.8578,-10.6806,0;3.8556,-10.6029,0;-1.308,.9518,0;-1.7111,-2.8388,0;-.3018,-6.7136,0;.3004,-4.1373,0;1.9843,-8.7326,0;4.8027,-5.9758,0;3.904,-6.4143,0;4.8782,-4.9786,0;3.0722,-5.8498,0;4.0465,-4.4142,0;-1.1613,-7.9843,0;-.4428,-8.6798,0;;.3118,.9518,0;-1.0015,0,0;3.1393,-4.8469,0;-.1981,-7.7083,0;3.4187,-9.7035,0;-.8201,-1.7406,0;1.3987,-5.0283,0;-.7164,-2.7352,0;.4041,-5.1319,0;-.5007,1.5426,0;.5077,-6.1266,0;-.6128,-3.7298,0;1.5474,-7.8331,0;-2.2592,1.2604,0;-2.2981,-2.0293,0;-1.215,-6.3061,0;1.1099,-3.5503,0;1.4238,-9.5608,0;2.9818,-8.804,0;4.9525,-12.861,0;3.4567,-12.7573,0;5.7957,-11.6211,0;2.7983,-11.4045,0;5.1393,-10.2673,0;-1.9148,-3.2954,0;5.3002,-5.9254,0;4.9397,-6.4567,0;4.1975,-6.819,0;3.556,-6.7733,0;5.0833,-4.5226,0;5.3628,-5.1019,0;2.8684,-6.3064,0;2.5869,-5.7294,0;3.7553,-4.0077,0;4.3955,-4.0562,0;-1.566,-8.2778,0;-1.3802,-7.5348,0;.0136,-8.8841,0;-.723,-9.0939,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;3.0037,-4.3656,0;2.969,-9.9219,0;3.8685,-9.485,0;-.3228,-1.6887,0;-1.3174,-1.7924,0;1.4505,-5.5256,0;1.3469,-4.531,0;-.2191,-2.6834,0;-.0932,-5.1838,0;-.5015,2.0426,0;.9643,-6.3303,0;-1.0175,-4.0233,0;1.8277,-7.419,0;
Duplicates	CHEMBL5199403
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199403.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199403.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199403.sdf