CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111709_p0 (12787)

Formula C₂₉H₃₃N₇O₂

MW 511.63

InChIKey WORBOXCALCGZPG-SHHOZWNJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.29

logP 4.4382

PSA 129.89

MR 146.609

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.89611

PM7_Total_Energy_ev -5899.98161

PM7_Electronic_Energy_ev -64426.45941

PM7_Dipole_Debye 3.83478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.13

PM7_LUMO_Energy_ev -0.041

PM7_COSMO_Area_square_ang 449.22

PM7_COSMO_Volue_cubic_ang 652.55

PM7_Electron_Affinity_ev 0.041

PM7_Ionization_Energy_ev 9.13

PM7_Energy_Gap_ev 9.089

PM7_Global_Hardness_ev 4.5445

PM7_Global_Softness_ev 0.22004620970403785

PM7_Chemical_Potential_ev -4.5855

PM7_Electronigativity_ev 4.5855

PM7_Back_Donation_Energy_ev -1.136125

PM7_Electrophilicity_ev 2.313434948839256

OPENEYE_Name (2~{R})-2-[(2-amino-2-methyl-propanoyl)amino]-~{N}-methyl-4-phenyl-~{N}-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide

SMILES c1ccc(cc1)CCC(C(=O)N(C)Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)NC(=O)C(C)(C)N

Canonical_SMILES CN(C(=O)[C@H](NC(=O)C(N)(C)C)CCc1ccccc1)Cc1ccc(cc1)c1ccccc1c1nn[nH]n1

InChI 1/C29H33N7O2/c1-29(2,30)28(38)31-25(18-15-20-9-5-4-6-10-20)27(37)36(3)19-21-13-16-22(17-14-21)23-11-7-8-12-24(23)26-32-34-35-33-26/h4-14,16-17,25H,15,18-19,30H2,1-3H3,(H,31,38)(H,32,33,34,35)/f/h31,34H

InChI_3D 1S/C29H33N7O2/c1-29(2,30)28(38)31-25(18-15-20-9-5-4-6-10-20)27(37)36(3)19-21-13-16-22(17-14-21)23-11-7-8-12-24(23)26-32-34-35-33-26/h4-14,16-17,25H,15,18-19,30H2,1-3H3,(H,31,38)(H,32,33,34,35)/t25-/m1/s1

AuxInfo 1/1/N:22,23,24,1,4,5,2,3,10,11,6,7,12,13,25,8,9,27,26,17,18,14,15,16,28,19,20,21,29,34,35,30,31,32,33,36,37,38/E:(1,2)(5,6)(9,10)(13,14)(16,17)(32,33)(34,35)/F:22,23,24,1,4,5,2,3,10,11,6,7,12,13,25,8,9,27,26,17,18,14,15,16,28,19,20,21,29,34,35,31,30,33,32,36,37,38/E:(1,2)(5,6)(9,10)(13,14)(16,17)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;s8d9;d6s14;d7s15;d10s11;s12d13;s16;;;;;;s17;s18;s25;s20s27;s21s22s23;s19;d19;d30;s31s32;s29;s21s28;s20s24s26;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s33;s34;s34;s35;/rC:-6.9747,-4.793,0;-2.8635,.929,0;-2.1225,1.6006,0;-6.2318,-4.1235,0;-6.7721,-5.7723,0;-2.658,-.0497,0;-1.1664,1.2904,0;-2.0891,-2.7377,0;-.3911,-2.3812,0;-5.2766,-4.4366,0;-5.8169,-6.0853,0;-1.8825,-3.7214,0;-.1846,-3.365,0;-1.3423,-2.0725,0;-1.7018,-.3599,0;-.9512,.3086,0;-5.0643,-5.419,0;-.9292,-4.0401,0;;-1.2632,-6.6647,0;-1.8576,-8.0483,0;-3.1193,-8.6872,0;-1.2187,-9.31,0;.4319,-6.3088,0;-4.114,-5.7304,0;-.7238,-5.0187,0;-3.1637,-6.0418,0;-2.2134,-6.3532,0;-2.169,-8.9986,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-2.4804,-9.9489,0;-2.5249,-7.3035,0;-.5183,-5.9974,0;-1.0577,-7.6433,0;-.8789,-7.8429,0;-7.4498,-4.6373,0;-3.3391,1.0833,0;-2.2274,2.0895,0;-6.3352,-3.6343,0;-7.145,-6.1053,0;-3.0299,-.3839,0;-.796,1.6263,0;-2.564,-2.5813,0;-.0191,-2.047,0;-4.9052,-4.1018,0;-5.7156,-6.5749,0;-2.2559,-4.0539,0;.291,-3.5193,0;-2.9636,-8.2121,0;-3.275,-9.1624,0;-3.5944,-8.5315,0;-1.3744,-9.7852,0;-1.063,-8.8349,0;-.7436,-9.4657,0;.2762,-6.7839,0;.5876,-5.8337,0;.9071,-6.4645,0;-3.9583,-5.2553,0;-4.2697,-6.2056,0;-1.2131,-5.1215,0;-.2345,-4.916,0;-3.008,-5.5667,0;-3.3194,-6.517,0;-2.0577,-5.8781,0;2.0955,.1538,0;-2.9697,-10.0516,0;-2.1468,-10.3213,0;-3.0142,-7.4062,0;

Duplicates CHEMBL111709_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111709_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111709_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111709_p0.sdf

Formula	C₂₉H₃₃N₇O₂
MW	511.63
InChIKey	WORBOXCALCGZPG-SHHOZWNJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.29
logP	4.4382
PSA	129.89
MR	146.609
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.89611
PM7_Total_Energy_ev	-5899.98161
PM7_Electronic_Energy_ev	-64426.45941
PM7_Dipole_Debye	3.83478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.13
PM7_LUMO_Energy_ev	-0.041
PM7_COSMO_Area_square_ang	449.22
PM7_COSMO_Volue_cubic_ang	652.55
PM7_Electron_Affinity_ev	0.041
PM7_Ionization_Energy_ev	9.13
PM7_Energy_Gap_ev	9.089
PM7_Global_Hardness_ev	4.5445
PM7_Global_Softness_ev	0.22004620970403785
PM7_Chemical_Potential_ev	-4.5855
PM7_Electronigativity_ev	4.5855
PM7_Back_Donation_Energy_ev	-1.136125
PM7_Electrophilicity_ev	2.313434948839256
OPENEYE_Name	(2~{R})-2-[(2-amino-2-methyl-propanoyl)amino]-~{N}-methyl-4-phenyl-~{N}-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide
SMILES	c1ccc(cc1)CCC(C(=O)N(C)Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)NC(=O)C(C)(C)N
Canonical_SMILES	CN(C(=O)[C@H](NC(=O)C(N)(C)C)CCc1ccccc1)Cc1ccc(cc1)c1ccccc1c1nn[nH]n1
InChI	1/C29H33N7O2/c1-29(2,30)28(38)31-25(18-15-20-9-5-4-6-10-20)27(37)36(3)19-21-13-16-22(17-14-21)23-11-7-8-12-24(23)26-32-34-35-33-26/h4-14,16-17,25H,15,18-19,30H2,1-3H3,(H,31,38)(H,32,33,34,35)/f/h31,34H
InChI_3D	1S/C29H33N7O2/c1-29(2,30)28(38)31-25(18-15-20-9-5-4-6-10-20)27(37)36(3)19-21-13-16-22(17-14-21)23-11-7-8-12-24(23)26-32-34-35-33-26/h4-14,16-17,25H,15,18-19,30H2,1-3H3,(H,31,38)(H,32,33,34,35)/t25-/m1/s1
AuxInfo	1/1/N:22,23,24,1,4,5,2,3,10,11,6,7,12,13,25,8,9,27,26,17,18,14,15,16,28,19,20,21,29,34,35,30,31,32,33,36,37,38/E:(1,2)(5,6)(9,10)(13,14)(16,17)(32,33)(34,35)/F:22,23,24,1,4,5,2,3,10,11,6,7,12,13,25,8,9,27,26,17,18,14,15,16,28,19,20,21,29,34,35,31,30,33,32,36,37,38/E:(1,2)(5,6)(9,10)(13,14)(16,17)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;s8d9;d6s14;d7s15;d10s11;s12d13;s16;;;;;;s17;s18;s25;s20s27;s21s22s23;s19;d19;d30;s31s32;s29;s21s28;s20s24s26;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s33;s34;s34;s35;/rC:-6.9747,-4.793,0;-2.8635,.929,0;-2.1225,1.6006,0;-6.2318,-4.1235,0;-6.7721,-5.7723,0;-2.658,-.0497,0;-1.1664,1.2904,0;-2.0891,-2.7377,0;-.3911,-2.3812,0;-5.2766,-4.4366,0;-5.8169,-6.0853,0;-1.8825,-3.7214,0;-.1846,-3.365,0;-1.3423,-2.0725,0;-1.7018,-.3599,0;-.9512,.3086,0;-5.0643,-5.419,0;-.9292,-4.0401,0;;-1.2632,-6.6647,0;-1.8576,-8.0483,0;-3.1193,-8.6872,0;-1.2187,-9.31,0;.4319,-6.3088,0;-4.114,-5.7304,0;-.7238,-5.0187,0;-3.1637,-6.0418,0;-2.2134,-6.3532,0;-2.169,-8.9986,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-2.4804,-9.9489,0;-2.5249,-7.3035,0;-.5183,-5.9974,0;-1.0577,-7.6433,0;-.8789,-7.8429,0;-7.4498,-4.6373,0;-3.3391,1.0833,0;-2.2274,2.0895,0;-6.3352,-3.6343,0;-7.145,-6.1053,0;-3.0299,-.3839,0;-.796,1.6263,0;-2.564,-2.5813,0;-.0191,-2.047,0;-4.9052,-4.1018,0;-5.7156,-6.5749,0;-2.2559,-4.0539,0;.291,-3.5193,0;-2.9636,-8.2121,0;-3.275,-9.1624,0;-3.5944,-8.5315,0;-1.3744,-9.7852,0;-1.063,-8.8349,0;-.7436,-9.4657,0;.2762,-6.7839,0;.5876,-5.8337,0;.9071,-6.4645,0;-3.9583,-5.2553,0;-4.2697,-6.2056,0;-1.2131,-5.1215,0;-.2345,-4.916,0;-3.008,-5.5667,0;-3.3194,-6.517,0;-2.0577,-5.8781,0;2.0955,.1538,0;-2.9697,-10.0516,0;-2.1468,-10.3213,0;-3.0142,-7.4062,0;
Duplicates	CHEMBL111709_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111709_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111709_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111709_p0.sdf