CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100034 (36)

Formula C₃₃H₄₄N₆O₅

MW 604.75

InChIKey CVKKUZMEEKVVIR-UYSVOTMJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 90

Rotat_Bonds 21

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.31

logP 4.6377

PSA 166.75

MR 169.496

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.78142

PM7_Total_Energy_ev -7242.58007

PM7_Electronic_Energy_ev -81509.32379

PM7_Dipole_Debye 12.28319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.52

PM7_LUMO_Energy_ev -1.719

PM7_COSMO_Area_square_ang 588.96

PM7_COSMO_Volue_cubic_ang 768.12

PM7_Electron_Affinity_ev 1.719

PM7_Ionization_Energy_ev 8.52

PM7_Energy_Gap_ev 6.801

PM7_Global_Hardness_ev 3.4005

PM7_Global_Softness_ev 0.2940744008234083

PM7_Chemical_Potential_ev -5.1195

PM7_Electronigativity_ev 5.1195

PM7_Back_Donation_Energy_ev -0.850125

PM7_Electrophilicity_ev 3.8537391927657696

OPENEYE_Name (2~{S})-~{N}-[(1~{S},2~{R})-1-benzyl-3-[butylcarbamoyl(isobutyl)amino]-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide

SMILES c1ccc(cc1)CC(C(CN(C(=O)NCCCC)CC(C)C)O)NC(=O)C(CC(=O)N)NC(=O)c2ccc3ccccc3n2

Canonical_SMILES CCCCNC(=O)N(C[C@H]([C@@H](NC(=O)[C@@H](NC(=O)c1ccc2c(n1)cccc2)CC(=O)N)Cc1ccccc1)O)CC(C)C

InChI 1/C33H44N6O5/c1-4-5-17-35-33(44)39(20-22(2)3)21-29(40)27(18-23-11-7-6-8-12-23)37-32(43)28(19-30(34)41)38-31(42)26-16-15-24-13-9-10-14-25(24)36-26/h6-16,22,27-29,40H,4-5,17-21H2,1-3H3,(H2,34,41)(H,35,44)(H,37,43)(H,38,42)/f/h35,37-38H,34H2

InChI_3D 1S/C33H44N6O5/c1-4-5-17-35-33(44)39(20-22(2)3)21-29(40)27(18-23-11-7-6-8-12-23)37-32(43)28(19-30(34)41)38-31(42)26-16-15-24-13-9-10-14-25(24)36-26/h6-16,22,27-29,40H,4-5,17-21H2,1-3H3,(H2,34,41)(H,35,44)(H,37,43)(H,38,42)/t27-,28-,29+/m0/s1

AuxInfo 1/1/N:20,21,22,25,26,1,3,4,2,5,8,9,6,10,7,11,27,23,24,28,29,31,13,12,14,15,32,30,33,17,16,18,19,35,38,34,37,36,39,44,41,40,42,43/E:(2,3)(7,8)(11,12)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d7;d6s7;d8s9;d10s12;s11;s15;;;;;;;s13;s17;s20;s25;s26;;;s18s24;s21s22s28;s23;s29s32;s14d15;s17;s16s30;s18s32;s19s27;s19s28s29;d16;d17;d18;d19;s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s35;s35;s36;s37;s38;s44;/rC:2.0099,8.3641,0;;1.5027,7.5021,0;3.0099,8.3616,0;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;2.0007,6.6289,0;3.5079,7.4884,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;3.0058,6.6177,0;1.7414,1.0089,0;3.4848,1.0014,0;4.3535,1.4968,0;6.2182,1.2548,0;4.7321,3.8608,0;8.2107,6.5743,0;11.6588,3.5559,0;8.3581,9.0736,0;7.3634,10.0789,0;3.8727,5.0975,0;5.7229,2.1235,0;10.7954,4.0605,0;9.9321,4.5651,0;9.0688,5.0698,0;7.3527,8.0789,0;6.4787,6.5836,0;5.2275,2.9921,0;7.3581,9.0789,0;4.7414,5.5928,0;5.61,6.0882,0;2.6125,1.5125,0;7.2182,1.2494,0;4.3588,2.4968,0;5.2367,4.7242,0;8.2054,5.5744,0;7.3474,7.079,0;5.2168,.9922,0;5.7136,.3914,0;3.7321,3.8661,0;9.0794,7.0697,0;5.1147,6.9569,0;1.7622,8.7984,0;-.4326,-.2506,0;1.0028,7.5055,0;3.2616,8.7937,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;1.7471,6.198,0;4.0079,7.4872,0;.8707,2.0185,0;3.9121,-.2597,0;11.9111,3.9876,0;11.4065,3.1242,0;12.0905,3.3036,0;8.3554,8.5736,0;8.3607,9.5736,0;8.858,9.0709,0;7.8634,10.0763,0;6.8634,10.0816,0;7.3661,10.5789,0;4.1204,4.6631,0;3.4383,4.8498,0;6.1572,2.3711,0;5.2885,1.8758,0;10.5431,3.6289,0;11.0478,4.4922,0;9.6798,4.1335,0;10.1844,4.9968,0;8.8165,4.6381,0;9.3211,5.5014,0;7.8527,8.0763,0;6.8527,8.0816,0;6.7264,6.1492,0;6.231,7.0179,0;5.6618,3.2398,0;6.8581,9.0816,0;4.4937,6.0272,0;5.8577,5.6539,0;7.4705,1.6811,0;7.4659,.8151,0;3.9271,2.7491,0;5.7367,4.7215,0;7.7711,5.3267,0;5.367,7.3886,0;

Duplicates CHEMBL100034

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100034.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100034.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100034.sdf

Formula	C₃₃H₄₄N₆O₅
MW	604.75
InChIKey	CVKKUZMEEKVVIR-UYSVOTMJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	90
Rotat_Bonds	21
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.31
logP	4.6377
PSA	166.75
MR	169.496
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.78142
PM7_Total_Energy_ev	-7242.58007
PM7_Electronic_Energy_ev	-81509.32379
PM7_Dipole_Debye	12.28319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.52
PM7_LUMO_Energy_ev	-1.719
PM7_COSMO_Area_square_ang	588.96
PM7_COSMO_Volue_cubic_ang	768.12
PM7_Electron_Affinity_ev	1.719
PM7_Ionization_Energy_ev	8.52
PM7_Energy_Gap_ev	6.801
PM7_Global_Hardness_ev	3.4005
PM7_Global_Softness_ev	0.2940744008234083
PM7_Chemical_Potential_ev	-5.1195
PM7_Electronigativity_ev	5.1195
PM7_Back_Donation_Energy_ev	-0.850125
PM7_Electrophilicity_ev	3.8537391927657696
OPENEYE_Name	(2~{S})-~{N}-[(1~{S},2~{R})-1-benzyl-3-[butylcarbamoyl(isobutyl)amino]-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide
SMILES	c1ccc(cc1)CC(C(CN(C(=O)NCCCC)CC(C)C)O)NC(=O)C(CC(=O)N)NC(=O)c2ccc3ccccc3n2
Canonical_SMILES	CCCCNC(=O)N(C[C@H]([C@@H](NC(=O)[C@@H](NC(=O)c1ccc2c(n1)cccc2)CC(=O)N)Cc1ccccc1)O)CC(C)C
InChI	1/C33H44N6O5/c1-4-5-17-35-33(44)39(20-22(2)3)21-29(40)27(18-23-11-7-6-8-12-23)37-32(43)28(19-30(34)41)38-31(42)26-16-15-24-13-9-10-14-25(24)36-26/h6-16,22,27-29,40H,4-5,17-21H2,1-3H3,(H2,34,41)(H,35,44)(H,37,43)(H,38,42)/f/h35,37-38H,34H2
InChI_3D	1S/C33H44N6O5/c1-4-5-17-35-33(44)39(20-22(2)3)21-29(40)27(18-23-11-7-6-8-12-23)37-32(43)28(19-30(34)41)38-31(42)26-16-15-24-13-9-10-14-25(24)36-26/h6-16,22,27-29,40H,4-5,17-21H2,1-3H3,(H2,34,41)(H,35,44)(H,37,43)(H,38,42)/t27-,28-,29+/m0/s1
AuxInfo	1/1/N:20,21,22,25,26,1,3,4,2,5,8,9,6,10,7,11,27,23,24,28,29,31,13,12,14,15,32,30,33,17,16,18,19,35,38,34,37,36,39,44,41,40,42,43/E:(2,3)(7,8)(11,12)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d7;d6s7;d8s9;d10s12;s11;s15;;;;;;;s13;s17;s20;s25;s26;;;s18s24;s21s22s28;s23;s29s32;s14d15;s17;s16s30;s18s32;s19s27;s19s28s29;d16;d17;d18;d19;s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s35;s35;s36;s37;s38;s44;/rC:2.0099,8.3641,0;;1.5027,7.5021,0;3.0099,8.3616,0;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;2.0007,6.6289,0;3.5079,7.4884,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;3.0058,6.6177,0;1.7414,1.0089,0;3.4848,1.0014,0;4.3535,1.4968,0;6.2182,1.2548,0;4.7321,3.8608,0;8.2107,6.5743,0;11.6588,3.5559,0;8.3581,9.0736,0;7.3634,10.0789,0;3.8727,5.0975,0;5.7229,2.1235,0;10.7954,4.0605,0;9.9321,4.5651,0;9.0688,5.0698,0;7.3527,8.0789,0;6.4787,6.5836,0;5.2275,2.9921,0;7.3581,9.0789,0;4.7414,5.5928,0;5.61,6.0882,0;2.6125,1.5125,0;7.2182,1.2494,0;4.3588,2.4968,0;5.2367,4.7242,0;8.2054,5.5744,0;7.3474,7.079,0;5.2168,.9922,0;5.7136,.3914,0;3.7321,3.8661,0;9.0794,7.0697,0;5.1147,6.9569,0;1.7622,8.7984,0;-.4326,-.2506,0;1.0028,7.5055,0;3.2616,8.7937,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;1.7471,6.198,0;4.0079,7.4872,0;.8707,2.0185,0;3.9121,-.2597,0;11.9111,3.9876,0;11.4065,3.1242,0;12.0905,3.3036,0;8.3554,8.5736,0;8.3607,9.5736,0;8.858,9.0709,0;7.8634,10.0763,0;6.8634,10.0816,0;7.3661,10.5789,0;4.1204,4.6631,0;3.4383,4.8498,0;6.1572,2.3711,0;5.2885,1.8758,0;10.5431,3.6289,0;11.0478,4.4922,0;9.6798,4.1335,0;10.1844,4.9968,0;8.8165,4.6381,0;9.3211,5.5014,0;7.8527,8.0763,0;6.8527,8.0816,0;6.7264,6.1492,0;6.231,7.0179,0;5.6618,3.2398,0;6.8581,9.0816,0;4.4937,6.0272,0;5.8577,5.6539,0;7.4705,1.6811,0;7.4659,.8151,0;3.9271,2.7491,0;5.7367,4.7215,0;7.7711,5.3267,0;5.367,7.3886,0;
Duplicates	CHEMBL100034
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100034.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100034.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100034.sdf