CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109991 (10776)

Formula C₂₀H₂₇N₅O₂

MW 369.47

InChIKey KMPOFIZXMCFIRK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.065

PSA 78.86

MR 104.488

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.84255

PM7_Total_Energy_ev -4339.68908

PM7_Electronic_Energy_ev -33401.9437

PM7_Dipole_Debye 6.01175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.169

PM7_LUMO_Energy_ev -0.549

PM7_COSMO_Area_square_ang 431

PM7_COSMO_Volue_cubic_ang 468.89

PM7_Electron_Affinity_ev 0.549

PM7_Ionization_Energy_ev 9.169

PM7_Energy_Gap_ev 8.62

PM7_Global_Hardness_ev 4.31

PM7_Global_Softness_ev 0.23201856148491878

PM7_Chemical_Potential_ev -4.859

PM7_Electronigativity_ev 4.859

PM7_Back_Donation_Energy_ev -1.0775

PM7_Electrophilicity_ev 2.738965313225058

OPENEYE_Name 5-[5-[4-(2-ethyltetrazol-5-yl)-2,6-dimethyl-phenoxy]pentyl]-3-methyl-isoxazole

SMILES c1c(cc(c(c1C)OCCCCCc2cc(no2)C)C)c3nnn(n3)CC

Canonical_SMILES CCn1nnc(n1)c1cc(C)c(c(c1)C)OCCCCCc1onc(c1)C

InChI 1/C20H27N5O2/c1-5-25-22-20(21-24-25)17-11-14(2)19(15(3)12-17)26-10-8-6-7-9-18-13-16(4)23-27-18/h11-13H,5-10H2,1-4H3

InChI_3D 1S/C20H27N5O2/c1-5-25-22-20(21-24-25)17-11-14(2)19(15(3)12-17)26-10-8-6-7-9-18-13-16(4)23-27-18/h11-13H,5-10H2,1-4H3

AuxInfo 1/0/N:14,11,12,13,19,17,16,18,15,20,1,2,3,5,6,8,4,9,7,10,22,23,21,24,25,27,26/E:(2,3)(11,12)(14,15)/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;s3;d3;s4;s5;s6;s8;;s9;s15;s16;s17;s14;s18;d8;s10;d10;d22;s19s23s24;s9s21;s7s20;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-5.6886,5.442,0;-7.3855,5.0806,0;;-6.6407,5.7479,0;-5.4792,4.4589,0;-7.1761,4.0975,0;-6.2219,3.7816,0;1.0015,0,0;-.3065,.9518,0;-6.849,6.726,0;-4.5271,4.1531,0;-8.4796,2.9298,0;1.5883,-.8097,0;-5.8718,10.166,0;-1.2577,1.2604,0;-2.2089,1.5691,0;-3.1601,1.8777,0;-4.1112,2.1863,0;-6.2764,9.2515,0;-5.0624,2.4949,0;1.3133,.9518,0;-7.764,7.1295,0;-6.1776,7.4677,0;-7.6602,8.1256,0;-6.6811,8.337,0;.5008,1.5426,0;-6.0136,2.8036,0;-5.3177,5.7773,0;-7.8609,5.2356,0;-.2944,-.4041,0;-4.3742,4.6291,0;-4.68,3.677,0;-4.0511,4.0002,0;-8.146,2.5574,0;-8.8132,3.3022,0;-8.852,2.5962,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-5.4145,9.9637,0;-6.329,10.3683,0;-5.6694,10.6232,0;-1.412,.7848,0;-1.1034,1.736,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-4.2655,1.7107,0;-3.9569,2.6619,0;-6.7337,9.4538,0;-5.8192,9.0492,0;-5.2167,2.0193,0;-4.9081,2.9705,0;

Duplicates CHEMBL109991

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109991.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109991.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109991.sdf

Formula	C₂₀H₂₇N₅O₂
MW	369.47
InChIKey	KMPOFIZXMCFIRK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.065
PSA	78.86
MR	104.488
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.84255
PM7_Total_Energy_ev	-4339.68908
PM7_Electronic_Energy_ev	-33401.9437
PM7_Dipole_Debye	6.01175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.169
PM7_LUMO_Energy_ev	-0.549
PM7_COSMO_Area_square_ang	431
PM7_COSMO_Volue_cubic_ang	468.89
PM7_Electron_Affinity_ev	0.549
PM7_Ionization_Energy_ev	9.169
PM7_Energy_Gap_ev	8.62
PM7_Global_Hardness_ev	4.31
PM7_Global_Softness_ev	0.23201856148491878
PM7_Chemical_Potential_ev	-4.859
PM7_Electronigativity_ev	4.859
PM7_Back_Donation_Energy_ev	-1.0775
PM7_Electrophilicity_ev	2.738965313225058
OPENEYE_Name	5-[5-[4-(2-ethyltetrazol-5-yl)-2,6-dimethyl-phenoxy]pentyl]-3-methyl-isoxazole
SMILES	c1c(cc(c(c1C)OCCCCCc2cc(no2)C)C)c3nnn(n3)CC
Canonical_SMILES	CCn1nnc(n1)c1cc(C)c(c(c1)C)OCCCCCc1onc(c1)C
InChI	1/C20H27N5O2/c1-5-25-22-20(21-24-25)17-11-14(2)19(15(3)12-17)26-10-8-6-7-9-18-13-16(4)23-27-18/h11-13H,5-10H2,1-4H3
InChI_3D	1S/C20H27N5O2/c1-5-25-22-20(21-24-25)17-11-14(2)19(15(3)12-17)26-10-8-6-7-9-18-13-16(4)23-27-18/h11-13H,5-10H2,1-4H3
AuxInfo	1/0/N:14,11,12,13,19,17,16,18,15,20,1,2,3,5,6,8,4,9,7,10,22,23,21,24,25,27,26/E:(2,3)(11,12)(14,15)/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;s3;d3;s4;s5;s6;s8;;s9;s15;s16;s17;s14;s18;d8;s10;d10;d22;s19s23s24;s9s21;s7s20;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-5.6886,5.442,0;-7.3855,5.0806,0;;-6.6407,5.7479,0;-5.4792,4.4589,0;-7.1761,4.0975,0;-6.2219,3.7816,0;1.0015,0,0;-.3065,.9518,0;-6.849,6.726,0;-4.5271,4.1531,0;-8.4796,2.9298,0;1.5883,-.8097,0;-5.8718,10.166,0;-1.2577,1.2604,0;-2.2089,1.5691,0;-3.1601,1.8777,0;-4.1112,2.1863,0;-6.2764,9.2515,0;-5.0624,2.4949,0;1.3133,.9518,0;-7.764,7.1295,0;-6.1776,7.4677,0;-7.6602,8.1256,0;-6.6811,8.337,0;.5008,1.5426,0;-6.0136,2.8036,0;-5.3177,5.7773,0;-7.8609,5.2356,0;-.2944,-.4041,0;-4.3742,4.6291,0;-4.68,3.677,0;-4.0511,4.0002,0;-8.146,2.5574,0;-8.8132,3.3022,0;-8.852,2.5962,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-5.4145,9.9637,0;-6.329,10.3683,0;-5.6694,10.6232,0;-1.412,.7848,0;-1.1034,1.736,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-4.2655,1.7107,0;-3.9569,2.6619,0;-6.7337,9.4538,0;-5.8192,9.0492,0;-5.2167,2.0193,0;-4.9081,2.9705,0;
Duplicates	CHEMBL109991
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109991.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109991.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109991.sdf