CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111780_p0_t0 (12867)

Formula C₂₈H₂₉N₇O₂

MW 495.58

InChIKey PFINALOXYBWKEC-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 4.2242

PSA 121.1

MR 147.963

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.02135

PM7_Total_Energy_ev -5722.5698

PM7_Electronic_Energy_ev -56669.69946

PM7_Dipole_Debye 5.01339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.373

PM7_LUMO_Energy_ev -0.889

PM7_COSMO_Area_square_ang 480.08

PM7_COSMO_Volue_cubic_ang 610.65

PM7_Electron_Affinity_ev 0.889

PM7_Ionization_Energy_ev 9.373

PM7_Energy_Gap_ev 8.484

PM7_Global_Hardness_ev 4.242

PM7_Global_Softness_ev 0.23573785950023574

PM7_Chemical_Potential_ev -5.131

PM7_Electronigativity_ev 5.131

PM7_Back_Donation_Energy_ev -1.0605

PM7_Electrophilicity_ev 3.103154290429043

OPENEYE_Name (5~{S})-3-(3-aminopropyl)-5-(2-phenylethyl)-1-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]imidazolidine-2,4-dione

SMILES c1ccc(cc1)CCC2C(=O)N(C(=O)N2Cc3ccc(cc3)c4ccccc4c5nn[nH]n5)CCCN

Canonical_SMILES NCCCN1C(=O)[C@@H](N(C1=O)Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)CCc1ccccc1

InChI 1/C28H29N7O2/c29-17-6-18-34-27(36)25(16-13-20-7-2-1-3-8-20)35(28(34)37)19-21-11-14-22(15-12-21)23-9-4-5-10-24(23)26-30-32-33-31-26/h1-5,7-12,14-15,25H,6,13,16-19,29H2,(H,30,31,32,33)/f/h32H

InChI_3D 1S/C28H29N7O2/c29-17-6-18-34-27(36)25(16-13-20-7-2-1-3-8-20)35(28(34)37)19-21-11-14-22(15-12-21)23-9-4-5-10-24(23)26-30-32-33-31-26/h1-5,7-12,14-15,25H,6,13,16-19,29H2,(H,30,31,32,33)/t25-/m0/s1

AuxInfo 1/1/N:1,4,5,2,3,26,10,11,6,7,12,13,23,8,9,25,28,27,24,17,18,14,15,16,22,19,20,21,35,29,30,31,32,33,34,36,37/E:(2,3)(7,8)(11,12)(14,15)(30,31)(32,33)/F:1,4,5,2,3,26,10,11,6,7,12,13,23,8,9,25,28,27,24,17,18,14,15,16,22,19,20,21,35,30,29,32,31,33,34,36,37/E:(2,3)(7,8)(11,12)(14,15)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;s8d9;d6s14;d7s15;d10s11;s12d13;s16;;;s20;s17;s18;s22s23;;s26;s26;s19;d19;d29;s30s31;s20s21s27;s21s22s24;s28;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s35;s35;/rC:-5.8641,-10.1044,0;-2.8635,.929,0;-2.1225,1.6006,0;-5.9669,-9.1097,0;-4.9537,-10.518,0;-2.658,-.0497,0;-1.1664,1.2904,0;-.3911,-2.3812,0;-2.0891,-2.7377,0;-5.1509,-8.5226,0;-4.1377,-9.931,0;-.1846,-3.365,0;-1.8825,-3.7214,0;-1.3423,-2.0725,0;-1.7018,-.3599,0;-.9512,.3086,0;-4.2322,-8.9303,0;-.9292,-4.0401,0;;-.6939,-7.6097,0;.3975,-6.41,0;-1.1881,-6.7403,0;-3.4204,-8.3463,0;-.7238,-5.0187,0;-2.6087,-7.7623,0;1.7658,-8.7514,0;1.0261,-8.0784,0;2.5054,-9.4244,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;.2865,-7.4054,0;-.5183,-5.9974,0;3.2451,-10.0974,0;-1.1055,-8.521,0;1.2662,-5.9146,0;-6.27,-10.3964,0;-3.3391,1.0833,0;-2.2274,2.0895,0;-6.423,-8.9048,0;-4.9044,-11.0156,0;-3.0299,-.3839,0;-.796,1.6263,0;-.0191,-2.047,0;-2.564,-2.5813,0;-5.2023,-8.0253,0;-3.6825,-10.1378,0;.291,-3.5193,0;-2.2559,-4.0539,0;-1.5217,-6.3679,0;-3.7124,-7.9404,0;-3.1284,-8.7522,0;-.2345,-4.916,0;-1.2131,-5.1215,0;-2.3167,-8.1682,0;-2.9007,-7.3564,0;2.1023,-8.3816,0;1.4293,-9.1212,0;.6896,-8.4483,0;1.3626,-7.7086,0;2.8419,-9.0545,0;2.169,-9.7942,0;2.0955,.1538,0;3.7214,-9.9453,0;3.1386,-10.5859,0;

Duplicates CHEMBL111780_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111780_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111780_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111780_p0_t0.sdf

Formula	C₂₈H₂₉N₇O₂
MW	495.58
InChIKey	PFINALOXYBWKEC-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	4.2242
PSA	121.1
MR	147.963
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.02135
PM7_Total_Energy_ev	-5722.5698
PM7_Electronic_Energy_ev	-56669.69946
PM7_Dipole_Debye	5.01339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.373
PM7_LUMO_Energy_ev	-0.889
PM7_COSMO_Area_square_ang	480.08
PM7_COSMO_Volue_cubic_ang	610.65
PM7_Electron_Affinity_ev	0.889
PM7_Ionization_Energy_ev	9.373
PM7_Energy_Gap_ev	8.484
PM7_Global_Hardness_ev	4.242
PM7_Global_Softness_ev	0.23573785950023574
PM7_Chemical_Potential_ev	-5.131
PM7_Electronigativity_ev	5.131
PM7_Back_Donation_Energy_ev	-1.0605
PM7_Electrophilicity_ev	3.103154290429043
OPENEYE_Name	(5~{S})-3-(3-aminopropyl)-5-(2-phenylethyl)-1-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]imidazolidine-2,4-dione
SMILES	c1ccc(cc1)CCC2C(=O)N(C(=O)N2Cc3ccc(cc3)c4ccccc4c5nn[nH]n5)CCCN
Canonical_SMILES	NCCCN1C(=O)[C@@H](N(C1=O)Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)CCc1ccccc1
InChI	1/C28H29N7O2/c29-17-6-18-34-27(36)25(16-13-20-7-2-1-3-8-20)35(28(34)37)19-21-11-14-22(15-12-21)23-9-4-5-10-24(23)26-30-32-33-31-26/h1-5,7-12,14-15,25H,6,13,16-19,29H2,(H,30,31,32,33)/f/h32H
InChI_3D	1S/C28H29N7O2/c29-17-6-18-34-27(36)25(16-13-20-7-2-1-3-8-20)35(28(34)37)19-21-11-14-22(15-12-21)23-9-4-5-10-24(23)26-30-32-33-31-26/h1-5,7-12,14-15,25H,6,13,16-19,29H2,(H,30,31,32,33)/t25-/m0/s1
AuxInfo	1/1/N:1,4,5,2,3,26,10,11,6,7,12,13,23,8,9,25,28,27,24,17,18,14,15,16,22,19,20,21,35,29,30,31,32,33,34,36,37/E:(2,3)(7,8)(11,12)(14,15)(30,31)(32,33)/F:1,4,5,2,3,26,10,11,6,7,12,13,23,8,9,25,28,27,24,17,18,14,15,16,22,19,20,21,35,30,29,32,31,33,34,36,37/E:(2,3)(7,8)(11,12)(14,15)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;s8d9;d6s14;d7s15;d10s11;s12d13;s16;;;s20;s17;s18;s22s23;;s26;s26;s19;d19;d29;s30s31;s20s21s27;s21s22s24;s28;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s35;s35;/rC:-5.8641,-10.1044,0;-2.8635,.929,0;-2.1225,1.6006,0;-5.9669,-9.1097,0;-4.9537,-10.518,0;-2.658,-.0497,0;-1.1664,1.2904,0;-.3911,-2.3812,0;-2.0891,-2.7377,0;-5.1509,-8.5226,0;-4.1377,-9.931,0;-.1846,-3.365,0;-1.8825,-3.7214,0;-1.3423,-2.0725,0;-1.7018,-.3599,0;-.9512,.3086,0;-4.2322,-8.9303,0;-.9292,-4.0401,0;;-.6939,-7.6097,0;.3975,-6.41,0;-1.1881,-6.7403,0;-3.4204,-8.3463,0;-.7238,-5.0187,0;-2.6087,-7.7623,0;1.7658,-8.7514,0;1.0261,-8.0784,0;2.5054,-9.4244,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;.2865,-7.4054,0;-.5183,-5.9974,0;3.2451,-10.0974,0;-1.1055,-8.521,0;1.2662,-5.9146,0;-6.27,-10.3964,0;-3.3391,1.0833,0;-2.2274,2.0895,0;-6.423,-8.9048,0;-4.9044,-11.0156,0;-3.0299,-.3839,0;-.796,1.6263,0;-.0191,-2.047,0;-2.564,-2.5813,0;-5.2023,-8.0253,0;-3.6825,-10.1378,0;.291,-3.5193,0;-2.2559,-4.0539,0;-1.5217,-6.3679,0;-3.7124,-7.9404,0;-3.1284,-8.7522,0;-.2345,-4.916,0;-1.2131,-5.1215,0;-2.3167,-8.1682,0;-2.9007,-7.3564,0;2.1023,-8.3816,0;1.4293,-9.1212,0;.6896,-8.4483,0;1.3626,-7.7086,0;2.8419,-9.0545,0;2.169,-9.7942,0;2.0955,.1538,0;3.7214,-9.9453,0;3.1386,-10.5859,0;
Duplicates	CHEMBL111780_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111780_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111780_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111780_p0_t0.sdf