CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112147_p0 (13289)

Formula C₃₆H₄₄N₄O₅

MW 612.77

InChIKey XCJPWKHINIJNBZ-DVNIKESMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 92

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.75

logP 5.8192

PSA 127.84

MR 179.493

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.66508

PM7_Total_Energy_ev -7238.40505

PM7_Electronic_Energy_ev -84891.47611

PM7_Dipole_Debye 9.34176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.604

PM7_LUMO_Energy_ev -0.782

PM7_COSMO_Area_square_ang 563.65

PM7_COSMO_Volue_cubic_ang 775.11

PM7_Electron_Affinity_ev 0.782

PM7_Ionization_Energy_ev 8.604

PM7_Energy_Gap_ev 7.822

PM7_Global_Hardness_ev 3.911

PM7_Global_Softness_ev 0.25568908207619534

PM7_Chemical_Potential_ev -4.693

PM7_Electronigativity_ev 4.693

PM7_Back_Donation_Energy_ev -0.97775

PM7_Electrophilicity_ev 2.815680005113782

OPENEYE_Name (2~{R})-2-[[(1~{S})-1-[[(1~{S})-3-methyl-1-(phenylcarbamoyl)butyl]carbamoyl]-3-phenyl-propyl]amino]-6-(1-oxoisoindolin-2-yl)hexanoic acid

SMILES c1ccc(cc1)CCC(C(=O)NC(C(=O)Nc2ccccc2)CC(C)C)NC(C(=O)O)CCCCN3C(=O)c4ccccc4C3

Canonical_SMILES CC(C[C@@H](C(=O)Nc1ccccc1)NC(=O)[C@@H](N[C@@H](C(=O)O)CCCCN1Cc2c(C1=O)cccc2)CCc1ccccc1)C

InChI 1/C36H44N4O5/c1-25(2)23-32(34(42)37-28-16-7-4-8-17-28)39-33(41)30(21-20-26-13-5-3-6-14-26)38-31(36(44)45)19-11-12-22-40-24-27-15-9-10-18-29(27)35(40)43/h3-10,13-18,25,30-32,38H,11-12,19-24H2,1-2H3,(H,37,42)(H,39,41)(H,44,45)/f/h37,39,44H

InChI_3D 1S/C36H44N4O5/c1-25(2)23-32(34(42)37-28-16-7-4-8-17-28)39-33(41)30(21-20-26-13-5-3-6-14-26)38-31(36(44)45)19-11-12-22-40-24-27-15-9-10-18-29(27)35(40)43/h3-10,13-18,25,30-32,38H,11-12,19-24H2,1-2H3,(H,37,42)(H,39,41)(H,44,45)/t30-,31+,32-/m0/s1

AuxInfo 1/1/N:24,25,1,2,5,6,7,8,4,3,28,29,11,12,10,13,14,9,30,26,27,32,31,23,36,17,16,18,15,34,35,33,21,20,19,22,38,40,39,37,43,42,41,44,45/E:(1,2)(5,6)(7,8)(13,14)(16,17)(44,45)/F:24,25,1,2,5,6,7,8,4,3,28,29,11,12,10,13,14,9,30,26,27,32,31,23,36,17,16,18,15,34,35,33,21,20,19,22,38,40,39,37,43,42,41,45,44/E:(1,2)(5,6)(7,8)(13,14)(16,17)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;s15;;;;s16;;;s17;s26;;s28;s28;;s29;s20s31;s21s27;s22s30;s24s25s31;s19s23s32;s18s20;s21s33;s34s35;d19;d20;d21;d22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s38;s39;s40;s45;/rC:14.125,-1.1363,0;9.6514,7.611,0;;0,1.0058,0;13.2605,-1.6389,0;14.1279,-.1363,0;8.7839,7.1135,0;10.5189,7.1136,0;.868,-.4979,0;.868,1.5137,0;12.3899,-1.1364,0;13.2573,.3662,0;8.784,6.1083,0;10.519,6.1084,0;1.736,-.0013,0;1.736,1.0058,0;12.3839,-.1312,0;9.6515,5.6006,0;2.6938,-.3126,0;8.7856,4.1006,0;10.2857,2.2347,0;8.2859,-.4975,0;2.6938,1.3168,0;6.7856,4.1005,0;5.7856,3.1004,0;11.5179,.3687,0;10.6518,.8687,0;6.2858,.5024,0;5.2858,.5023,0;7.2858,.5024,0;7.7856,3.1005,0;4.2858,.5023,0;8.7856,3.1006,0;9.7857,1.3686,0;8.2858,.5025,0;6.7856,3.1005,0;3.2858,.5022,0;9.6516,4.6006,0;9.7856,3.1007,0;9.2858,.5025,0;3.0028,-1.2637,0;7.9195,4.6005,0;11.2857,2.2347,0;9.1519,-.9975,0;7.4199,-.9976,0;14.5581,-1.3863,0;9.6514,8.111,0;-.4327,-.2506,0;-.4337,1.2545,0;13.2612,-2.1389,0;14.5612,.1131,0;8.3513,7.3641,0;10.9516,7.3642,0;.8677,-.9979,0;.868,2.0137,0;11.9576,-1.3877,0;13.2588,.8662,0;8.3503,5.8595,0;10.9528,5.8597,0;2.4905,1.7736,0;3.1268,1.5668,0;7.2856,4.1005,0;6.2856,4.1004,0;6.7856,4.6005,0;5.7856,3.6004,0;5.7857,2.6004,0;5.2856,3.1004,0;11.2679,-.0643,0;11.7678,.8017,0;10.4018,.4356,0;10.9018,1.3017,0;6.2858,1.0024,0;6.2858,.0024,0;5.2858,.0023,0;5.2858,1.0023,0;7.2858,1.0024,0;7.2858,.0024,0;7.7857,2.6005,0;7.7856,3.6005,0;4.2858,.0023,0;4.2858,1.0023,0;8.7857,2.6006,0;9.3527,1.6186,0;8.2858,1.0025,0;6.7857,2.6005,0;10.0846,4.3507,0;10.0356,3.5337,0;9.5358,.0695,0;7.4199,-1.4976,0;

Duplicates CHEMBL112147_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112147_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112147_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112147_p0.sdf

Formula	C₃₆H₄₄N₄O₅
MW	612.77
InChIKey	XCJPWKHINIJNBZ-DVNIKESMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	92
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.75
logP	5.8192
PSA	127.84
MR	179.493
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.66508
PM7_Total_Energy_ev	-7238.40505
PM7_Electronic_Energy_ev	-84891.47611
PM7_Dipole_Debye	9.34176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.604
PM7_LUMO_Energy_ev	-0.782
PM7_COSMO_Area_square_ang	563.65
PM7_COSMO_Volue_cubic_ang	775.11
PM7_Electron_Affinity_ev	0.782
PM7_Ionization_Energy_ev	8.604
PM7_Energy_Gap_ev	7.822
PM7_Global_Hardness_ev	3.911
PM7_Global_Softness_ev	0.25568908207619534
PM7_Chemical_Potential_ev	-4.693
PM7_Electronigativity_ev	4.693
PM7_Back_Donation_Energy_ev	-0.97775
PM7_Electrophilicity_ev	2.815680005113782
OPENEYE_Name	(2~{R})-2-[[(1~{S})-1-[[(1~{S})-3-methyl-1-(phenylcarbamoyl)butyl]carbamoyl]-3-phenyl-propyl]amino]-6-(1-oxoisoindolin-2-yl)hexanoic acid
SMILES	c1ccc(cc1)CCC(C(=O)NC(C(=O)Nc2ccccc2)CC(C)C)NC(C(=O)O)CCCCN3C(=O)c4ccccc4C3
Canonical_SMILES	CC(C[C@@H](C(=O)Nc1ccccc1)NC(=O)[C@@H](N[C@@H](C(=O)O)CCCCN1Cc2c(C1=O)cccc2)CCc1ccccc1)C
InChI	1/C36H44N4O5/c1-25(2)23-32(34(42)37-28-16-7-4-8-17-28)39-33(41)30(21-20-26-13-5-3-6-14-26)38-31(36(44)45)19-11-12-22-40-24-27-15-9-10-18-29(27)35(40)43/h3-10,13-18,25,30-32,38H,11-12,19-24H2,1-2H3,(H,37,42)(H,39,41)(H,44,45)/f/h37,39,44H
InChI_3D	1S/C36H44N4O5/c1-25(2)23-32(34(42)37-28-16-7-4-8-17-28)39-33(41)30(21-20-26-13-5-3-6-14-26)38-31(36(44)45)19-11-12-22-40-24-27-15-9-10-18-29(27)35(40)43/h3-10,13-18,25,30-32,38H,11-12,19-24H2,1-2H3,(H,37,42)(H,39,41)(H,44,45)/t30-,31+,32-/m0/s1
AuxInfo	1/1/N:24,25,1,2,5,6,7,8,4,3,28,29,11,12,10,13,14,9,30,26,27,32,31,23,36,17,16,18,15,34,35,33,21,20,19,22,38,40,39,37,43,42,41,44,45/E:(1,2)(5,6)(7,8)(13,14)(16,17)(44,45)/F:24,25,1,2,5,6,7,8,4,3,28,29,11,12,10,13,14,9,30,26,27,32,31,23,36,17,16,18,15,34,35,33,21,20,19,22,38,40,39,37,43,42,41,45,44/E:(1,2)(5,6)(7,8)(13,14)(16,17)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;s15;;;;s16;;;s17;s26;;s28;s28;;s29;s20s31;s21s27;s22s30;s24s25s31;s19s23s32;s18s20;s21s33;s34s35;d19;d20;d21;d22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s38;s39;s40;s45;/rC:14.125,-1.1363,0;9.6514,7.611,0;;0,1.0058,0;13.2605,-1.6389,0;14.1279,-.1363,0;8.7839,7.1135,0;10.5189,7.1136,0;.868,-.4979,0;.868,1.5137,0;12.3899,-1.1364,0;13.2573,.3662,0;8.784,6.1083,0;10.519,6.1084,0;1.736,-.0013,0;1.736,1.0058,0;12.3839,-.1312,0;9.6515,5.6006,0;2.6938,-.3126,0;8.7856,4.1006,0;10.2857,2.2347,0;8.2859,-.4975,0;2.6938,1.3168,0;6.7856,4.1005,0;5.7856,3.1004,0;11.5179,.3687,0;10.6518,.8687,0;6.2858,.5024,0;5.2858,.5023,0;7.2858,.5024,0;7.7856,3.1005,0;4.2858,.5023,0;8.7856,3.1006,0;9.7857,1.3686,0;8.2858,.5025,0;6.7856,3.1005,0;3.2858,.5022,0;9.6516,4.6006,0;9.7856,3.1007,0;9.2858,.5025,0;3.0028,-1.2637,0;7.9195,4.6005,0;11.2857,2.2347,0;9.1519,-.9975,0;7.4199,-.9976,0;14.5581,-1.3863,0;9.6514,8.111,0;-.4327,-.2506,0;-.4337,1.2545,0;13.2612,-2.1389,0;14.5612,.1131,0;8.3513,7.3641,0;10.9516,7.3642,0;.8677,-.9979,0;.868,2.0137,0;11.9576,-1.3877,0;13.2588,.8662,0;8.3503,5.8595,0;10.9528,5.8597,0;2.4905,1.7736,0;3.1268,1.5668,0;7.2856,4.1005,0;6.2856,4.1004,0;6.7856,4.6005,0;5.7856,3.6004,0;5.7857,2.6004,0;5.2856,3.1004,0;11.2679,-.0643,0;11.7678,.8017,0;10.4018,.4356,0;10.9018,1.3017,0;6.2858,1.0024,0;6.2858,.0024,0;5.2858,.0023,0;5.2858,1.0023,0;7.2858,1.0024,0;7.2858,.0024,0;7.7857,2.6005,0;7.7856,3.6005,0;4.2858,.0023,0;4.2858,1.0023,0;8.7857,2.6006,0;9.3527,1.6186,0;8.2858,1.0025,0;6.7857,2.6005,0;10.0846,4.3507,0;10.0356,3.5337,0;9.5358,.0695,0;7.4199,-1.4976,0;
Duplicates	CHEMBL112147_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112147_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112147_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112147_p0.sdf