CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101681 (1805)

Formula C₃₀H₄₄N₄O₃

MW 508.7

InChIKey WLZBQYXRNCNSOC-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 1

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 2

XLogP3 0

XLogP 5.25

logP 5.1356

PSA 85.51

MR 153.092

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.49374

PM7_Total_Energy_ev -5911.29302

PM7_Electronic_Energy_ev -62289.27177

PM7_Dipole_Debye 5.23802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.426

PM7_LUMO_Energy_ev -0.128

PM7_COSMO_Area_square_ang 529.93

PM7_COSMO_Volue_cubic_ang 672.15

PM7_Electron_Affinity_ev 0.128

PM7_Ionization_Energy_ev 8.426

PM7_Energy_Gap_ev 8.298

PM7_Global_Hardness_ev 4.149

PM7_Global_Softness_ev 0.24102193299590263

PM7_Chemical_Potential_ev -4.277

PM7_Electronigativity_ev 4.277

PM7_Back_Donation_Energy_ev -1.03725

PM7_Electrophilicity_ev 2.2044744516751025

OPENEYE_Name (2~{S})-~{N}-(2-cyclohexylethyl)-2-[[2-(1~{H}-indol-3-yl)acetyl]amino]-~{N}-(2-oxo-2-pyrrolidin-1-yl-ethyl)hexanamide

SMILES c1ccc2c(c1)c(c[nH]2)CC(=O)NC(C(=O)N(CC(=O)N3CCCC3)CCC4CCCCC4)CCCC

Canonical_SMILES CCCC[C@@H](C(=O)N(CC(=O)N1CCCC1)CCC1CCCCC1)NC(=O)Cc1c[nH]c2c1cccc2

InChI 1/C30H44N4O3/c1-2-3-14-27(32-28(35)20-24-21-31-26-15-8-7-13-25(24)26)30(37)34(19-16-23-11-5-4-6-12-23)22-29(36)33-17-9-10-18-33/h7-8,13,15,21,23,27,31H,2-6,9-12,14,16-20,22H2,1H3,(H,32,35)/f/h32H

InChI_3D 1S/C30H44N4O3/c1-2-3-14-27(32-28(35)20-24-21-31-26-15-8-7-13-25(24)26)30(37)34(19-16-23-11-5-4-6-12-23)22-29(36)33-17-9-10-18-33/h7-8,13,15,21,23,27,31H,2-6,9-12,14,16-20,22H2,1H3,(H,32,35)/t27-/m0/s1

AuxInfo 1/1/N:22,26,27,12,13,14,1,2,15,16,17,18,3,28,4,25,19,20,29,23,5,24,21,7,6,8,30,10,9,11,31,33,32,34,36,35,37/E:(5,6)(9,10)(11,12)(17,18)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;s12;s12;;s15;s13;s14;s15;s16;s17s18;;s7s10;s9;s21;s22;s26;s27;s25;s11s28;s5s8;s9s19s20;s10s30;s11s24s29;d9;d10;d11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.577,-3.5816,0;3.3117,-2.2146,0;3.2605,-4.8599,0;4.6404,-10.4969,0;4.024,-9.7094,0;5.6314,-10.3626,0;8.1679,-3.6181,0;7.9611,-4.598,0;4.4025,-8.7781,0;6.0098,-9.4313,0;7.2999,-3.1217,0;6.9654,-4.7066,0;5.3973,-8.6344,0;-.2106,-3.8847,0;3.0028,-1.2636,0;4.9078,-4.3247,0;4.8566,-6.97,0;.0983,-4.8357,0;1.0494,-4.5268,0;2.0005,-4.2178,0;4.5476,-6.0189,0;2.9515,-3.9088,0;2.6938,1.3169,0;6.5551,-3.7896,0;2.6426,-2.9578,0;4.2387,-5.0679,0;5.268,-2.6306,0;4.2899,-2.4226,0;2.5913,-5.603,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.7935,-10.9729,0;4.1987,-10.7311,0;3.6895,-10.0809,0;3.6003,-9.444,0;6.1202,-10.468,0;5.612,-10.8622,0;8.6438,-3.7715,0;8.3698,-3.1606,0;7.9627,-5.098,0;8.4585,-4.6491,0;3.9134,-8.6742,0;4.419,-8.2784,0;6.3466,-9.0617,0;6.4328,-9.698,0;7.5929,-2.7165,0;6.9283,-2.7871,0;6.4903,-4.8623,0;7.071,-5.1953,0;5.8397,-8.4014,0;.2649,-3.7302,0;-.6862,-4.0392,0;-.3651,-3.4091,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.2794,-4.6593,0;4.5363,-3.9902,0;4.3811,-7.1245,0;5.3321,-6.8155,0;.2528,-5.3113,0;-.3772,-4.9902,0;1.2039,-5.0023,0;.8949,-4.0512,0;1.846,-3.7423,0;2.155,-4.6933,0;4.0721,-6.1734,0;5.0232,-5.8644,0;3.4271,-3.7543,0;2.8483,1.7924,0;2.1535,-2.8538,0;

Duplicates CHEMBL101681

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101681.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101681.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101681.sdf

Formula	C₃₀H₄₄N₄O₃
MW	508.7
InChIKey	WLZBQYXRNCNSOC-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	1
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	2
XLogP3	0
XLogP	5.25
logP	5.1356
PSA	85.51
MR	153.092
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.49374
PM7_Total_Energy_ev	-5911.29302
PM7_Electronic_Energy_ev	-62289.27177
PM7_Dipole_Debye	5.23802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.426
PM7_LUMO_Energy_ev	-0.128
PM7_COSMO_Area_square_ang	529.93
PM7_COSMO_Volue_cubic_ang	672.15
PM7_Electron_Affinity_ev	0.128
PM7_Ionization_Energy_ev	8.426
PM7_Energy_Gap_ev	8.298
PM7_Global_Hardness_ev	4.149
PM7_Global_Softness_ev	0.24102193299590263
PM7_Chemical_Potential_ev	-4.277
PM7_Electronigativity_ev	4.277
PM7_Back_Donation_Energy_ev	-1.03725
PM7_Electrophilicity_ev	2.2044744516751025
OPENEYE_Name	(2~{S})-~{N}-(2-cyclohexylethyl)-2-[[2-(1~{H}-indol-3-yl)acetyl]amino]-~{N}-(2-oxo-2-pyrrolidin-1-yl-ethyl)hexanamide
SMILES	c1ccc2c(c1)c(c[nH]2)CC(=O)NC(C(=O)N(CC(=O)N3CCCC3)CCC4CCCCC4)CCCC
Canonical_SMILES	CCCC[C@@H](C(=O)N(CC(=O)N1CCCC1)CCC1CCCCC1)NC(=O)Cc1c[nH]c2c1cccc2
InChI	1/C30H44N4O3/c1-2-3-14-27(32-28(35)20-24-21-31-26-15-8-7-13-25(24)26)30(37)34(19-16-23-11-5-4-6-12-23)22-29(36)33-17-9-10-18-33/h7-8,13,15,21,23,27,31H,2-6,9-12,14,16-20,22H2,1H3,(H,32,35)/f/h32H
InChI_3D	1S/C30H44N4O3/c1-2-3-14-27(32-28(35)20-24-21-31-26-15-8-7-13-25(24)26)30(37)34(19-16-23-11-5-4-6-12-23)22-29(36)33-17-9-10-18-33/h7-8,13,15,21,23,27,31H,2-6,9-12,14,16-20,22H2,1H3,(H,32,35)/t27-/m0/s1
AuxInfo	1/1/N:22,26,27,12,13,14,1,2,15,16,17,18,3,28,4,25,19,20,29,23,5,24,21,7,6,8,30,10,9,11,31,33,32,34,36,35,37/E:(5,6)(9,10)(11,12)(17,18)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;s12;s12;;s15;s13;s14;s15;s16;s17s18;;s7s10;s9;s21;s22;s26;s27;s25;s11s28;s5s8;s9s19s20;s10s30;s11s24s29;d9;d10;d11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.577,-3.5816,0;3.3117,-2.2146,0;3.2605,-4.8599,0;4.6404,-10.4969,0;4.024,-9.7094,0;5.6314,-10.3626,0;8.1679,-3.6181,0;7.9611,-4.598,0;4.4025,-8.7781,0;6.0098,-9.4313,0;7.2999,-3.1217,0;6.9654,-4.7066,0;5.3973,-8.6344,0;-.2106,-3.8847,0;3.0028,-1.2636,0;4.9078,-4.3247,0;4.8566,-6.97,0;.0983,-4.8357,0;1.0494,-4.5268,0;2.0005,-4.2178,0;4.5476,-6.0189,0;2.9515,-3.9088,0;2.6938,1.3169,0;6.5551,-3.7896,0;2.6426,-2.9578,0;4.2387,-5.0679,0;5.268,-2.6306,0;4.2899,-2.4226,0;2.5913,-5.603,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.7935,-10.9729,0;4.1987,-10.7311,0;3.6895,-10.0809,0;3.6003,-9.444,0;6.1202,-10.468,0;5.612,-10.8622,0;8.6438,-3.7715,0;8.3698,-3.1606,0;7.9627,-5.098,0;8.4585,-4.6491,0;3.9134,-8.6742,0;4.419,-8.2784,0;6.3466,-9.0617,0;6.4328,-9.698,0;7.5929,-2.7165,0;6.9283,-2.7871,0;6.4903,-4.8623,0;7.071,-5.1953,0;5.8397,-8.4014,0;.2649,-3.7302,0;-.6862,-4.0392,0;-.3651,-3.4091,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.2794,-4.6593,0;4.5363,-3.9902,0;4.3811,-7.1245,0;5.3321,-6.8155,0;.2528,-5.3113,0;-.3772,-4.9902,0;1.2039,-5.0023,0;.8949,-4.0512,0;1.846,-3.7423,0;2.155,-4.6933,0;4.0721,-6.1734,0;5.0232,-5.8644,0;3.4271,-3.7543,0;2.8483,1.7924,0;2.1535,-2.8538,0;
Duplicates	CHEMBL101681
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101681.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101681.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101681.sdf