CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181318 (96918)

Formula C₃₀H₃₈N₆O₄

MW 546.67

InChIKey JPXAIORZGBCHIB-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 7.74

logP 4.7821

PSA 114.82

MR 160.409

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.19062

PM7_Total_Energy_ev -6493.0983

PM7_Electronic_Energy_ev -60980.80424

PM7_Dipole_Debye 2.20486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.768

PM7_LUMO_Energy_ev -0.682

PM7_COSMO_Area_square_ang 573.36

PM7_COSMO_Volue_cubic_ang 674.39

PM7_Electron_Affinity_ev 0.682

PM7_Ionization_Energy_ev 8.768

PM7_Energy_Gap_ev 8.086

PM7_Global_Hardness_ev 4.043

PM7_Global_Softness_ev 0.24734108335394508

PM7_Chemical_Potential_ev -4.725

PM7_Electronigativity_ev 4.725

PM7_Back_Donation_Energy_ev -1.01075

PM7_Electrophilicity_ev 2.76102213702696

OPENEYE_Name 2-cycloheptyl-5-[4-methoxy-3-[4-[4-(2~{H}-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-pyrazol-3-one

SMILES c1cc(ccc1c2nn[nH]n2)OCCCCOc3cc(ccc3OC)C4=NN(C(=O)C4(C)C)C5CCCCCC5

Canonical_SMILES COc1ccc(cc1OCCCCOc1ccc(cc1)c1n[nH]nn1)C1=NN(C(=O)C1(C)C)C1CCCCCC1

InChI 1/C30H38N6O4/c1-30(2)27(33-36(29(30)37)23-10-6-4-5-7-11-23)22-14-17-25(38-3)26(20-22)40-19-9-8-18-39-24-15-12-21(13-16-24)28-31-34-35-32-28/h12-17,20,23H,4-11,18-19H2,1-3H3,(H,31,32,34,35)/f/h34H

InChI_3D 1S/C30H38N6O4/c1-30(2)27(33-36(29(30)37)23-10-6-4-5-7-11-23)22-14-17-25(38-3)26(20-22)40-19-9-8-18-39-24-15-12-21(13-16-24)28-31-34-35-32-28/h12-17,20,23H,4-11,18-19H2,1-3H3,(H,31,32,34,35)

AuxInfo 1/1/N:24,25,26,16,17,18,19,27,28,20,21,1,2,3,4,5,6,29,30,7,8,9,22,10,11,12,14,13,15,23,31,32,34,33,35,36,37,38,39,40/E:(1,2)(4,5)(6,7)(10,11)(12,13)(15,16)(31,32)(34,35)/F:24,25,26,16,17,18,19,27,28,20,21,1,2,3,4,5,6,29,30,7,8,9,22,10,11,12,14,13,15,23,32,31,34,35,33,36,37,38,39,40/E:(1,2)(4,5)(6,7)(10,11)(12,13)(15,16)/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;s9;;;s16;s16;s17;s18;s19;s20s21;s14s15;s23;s23;;;s27;s27;s28;s13;d13;d31;d14;s32s33;s15s22s34;d15;s11s26;s10s29;s12s30;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s35;/rC:-1.6921,-.363,0;-1.1567,1.2873,0;-10.3924,-1.1806,0;-2.6483,-.0528,0;-2.1128,1.5975,0;-9.6515,-.509,0;-9.2307,-2.4695,0;-.9512,.3086,0;-10.1869,-2.1593,0;-2.8635,.929,0;-8.6953,-.8192,0;-8.4801,-1.8011,0;;-11.4886,-3.329,0;-12.9678,-3.9837,0;-12.1433,-8.6377,0;-11.2486,-8.1911,0;-13.0557,-8.2114,0;-11.0352,-7.207,0;-13.29,-7.2327,0;-11.6659,-6.4271,0;-12.6692,-6.4413,0;-12.4658,-3.1171,0;-14.0629,-2.4017,0;-12.1538,-2.1671,0;-7.61,1.3336,0;-5.3004,-.1013,0;-6.0432,-.7707,0;-4.5575,.5682,0;-6.7861,-1.4402,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;-11.382,-4.3237,0;1.6198,0,0;-12.3005,-4.7306,0;-13.9626,-4.0857,0;-7.3988,.3562,0;-3.8147,1.2376,0;-7.5289,-2.1097,0;-1.5872,-.8519,0;-.7848,1.6215,0;-10.868,-1.0263,0;-3.0187,-.3886,0;-2.2156,2.0868,0;-9.7563,-.0201,0;-9.128,-2.9589,0;-12.4502,-9.0325,0;-11.8264,-9.0244,0;-11.131,-8.677,0;-10.7486,-8.1851,0;-13.5557,-8.2168,0;-13.1614,-8.7001,0;-10.5826,-7.4196,0;-10.7266,-6.8135,0;-13.6052,-6.8445,0;-13.7384,-7.454,0;-11.2174,-6.206,0;-11.7828,-5.9409,0;-13.1218,-6.2289,0;-14.2673,-2.858,0;-13.8584,-1.9454,0;-14.5192,-2.1973,0;-12.6288,-2.011,0;-11.6787,-2.3231,0;-11.9978,-1.692,0;-8.0987,1.228,0;-7.1213,1.4392,0;-7.7156,1.8223,0;-5.6351,.2701,0;-4.9656,-.4727,0;-5.7085,-1.1422,0;-6.3779,-.3993,0;-4.8922,.9396,0;-4.2228,.1967,0;-6.4513,-1.8116,0;-7.1208,-1.0688,0;2.0955,.1538,0;

Duplicates ChEBI181318

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181318.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181318.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181318.sdf

Formula	C₃₀H₃₈N₆O₄
MW	546.67
InChIKey	JPXAIORZGBCHIB-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	7.74
logP	4.7821
PSA	114.82
MR	160.409
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.19062
PM7_Total_Energy_ev	-6493.0983
PM7_Electronic_Energy_ev	-60980.80424
PM7_Dipole_Debye	2.20486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.768
PM7_LUMO_Energy_ev	-0.682
PM7_COSMO_Area_square_ang	573.36
PM7_COSMO_Volue_cubic_ang	674.39
PM7_Electron_Affinity_ev	0.682
PM7_Ionization_Energy_ev	8.768
PM7_Energy_Gap_ev	8.086
PM7_Global_Hardness_ev	4.043
PM7_Global_Softness_ev	0.24734108335394508
PM7_Chemical_Potential_ev	-4.725
PM7_Electronigativity_ev	4.725
PM7_Back_Donation_Energy_ev	-1.01075
PM7_Electrophilicity_ev	2.76102213702696
OPENEYE_Name	2-cycloheptyl-5-[4-methoxy-3-[4-[4-(2~{H}-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-pyrazol-3-one
SMILES	c1cc(ccc1c2nn[nH]n2)OCCCCOc3cc(ccc3OC)C4=NN(C(=O)C4(C)C)C5CCCCCC5
Canonical_SMILES	COc1ccc(cc1OCCCCOc1ccc(cc1)c1n[nH]nn1)C1=NN(C(=O)C1(C)C)C1CCCCCC1
InChI	1/C30H38N6O4/c1-30(2)27(33-36(29(30)37)23-10-6-4-5-7-11-23)22-14-17-25(38-3)26(20-22)40-19-9-8-18-39-24-15-12-21(13-16-24)28-31-34-35-32-28/h12-17,20,23H,4-11,18-19H2,1-3H3,(H,31,32,34,35)/f/h34H
InChI_3D	1S/C30H38N6O4/c1-30(2)27(33-36(29(30)37)23-10-6-4-5-7-11-23)22-14-17-25(38-3)26(20-22)40-19-9-8-18-39-24-15-12-21(13-16-24)28-31-34-35-32-28/h12-17,20,23H,4-11,18-19H2,1-3H3,(H,31,32,34,35)
AuxInfo	1/1/N:24,25,26,16,17,18,19,27,28,20,21,1,2,3,4,5,6,29,30,7,8,9,22,10,11,12,14,13,15,23,31,32,34,33,35,36,37,38,39,40/E:(1,2)(4,5)(6,7)(10,11)(12,13)(15,16)(31,32)(34,35)/F:24,25,26,16,17,18,19,27,28,20,21,1,2,3,4,5,6,29,30,7,8,9,22,10,11,12,14,13,15,23,32,31,34,35,33,36,37,38,39,40/E:(1,2)(4,5)(6,7)(10,11)(12,13)(15,16)/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;s9;;;s16;s16;s17;s18;s19;s20s21;s14s15;s23;s23;;;s27;s27;s28;s13;d13;d31;d14;s32s33;s15s22s34;d15;s11s26;s10s29;s12s30;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s35;/rC:-1.6921,-.363,0;-1.1567,1.2873,0;-10.3924,-1.1806,0;-2.6483,-.0528,0;-2.1128,1.5975,0;-9.6515,-.509,0;-9.2307,-2.4695,0;-.9512,.3086,0;-10.1869,-2.1593,0;-2.8635,.929,0;-8.6953,-.8192,0;-8.4801,-1.8011,0;;-11.4886,-3.329,0;-12.9678,-3.9837,0;-12.1433,-8.6377,0;-11.2486,-8.1911,0;-13.0557,-8.2114,0;-11.0352,-7.207,0;-13.29,-7.2327,0;-11.6659,-6.4271,0;-12.6692,-6.4413,0;-12.4658,-3.1171,0;-14.0629,-2.4017,0;-12.1538,-2.1671,0;-7.61,1.3336,0;-5.3004,-.1013,0;-6.0432,-.7707,0;-4.5575,.5682,0;-6.7861,-1.4402,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;-11.382,-4.3237,0;1.6198,0,0;-12.3005,-4.7306,0;-13.9626,-4.0857,0;-7.3988,.3562,0;-3.8147,1.2376,0;-7.5289,-2.1097,0;-1.5872,-.8519,0;-.7848,1.6215,0;-10.868,-1.0263,0;-3.0187,-.3886,0;-2.2156,2.0868,0;-9.7563,-.0201,0;-9.128,-2.9589,0;-12.4502,-9.0325,0;-11.8264,-9.0244,0;-11.131,-8.677,0;-10.7486,-8.1851,0;-13.5557,-8.2168,0;-13.1614,-8.7001,0;-10.5826,-7.4196,0;-10.7266,-6.8135,0;-13.6052,-6.8445,0;-13.7384,-7.454,0;-11.2174,-6.206,0;-11.7828,-5.9409,0;-13.1218,-6.2289,0;-14.2673,-2.858,0;-13.8584,-1.9454,0;-14.5192,-2.1973,0;-12.6288,-2.011,0;-11.6787,-2.3231,0;-11.9978,-1.692,0;-8.0987,1.228,0;-7.1213,1.4392,0;-7.7156,1.8223,0;-5.6351,.2701,0;-4.9656,-.4727,0;-5.7085,-1.1422,0;-6.3779,-.3993,0;-4.8922,.9396,0;-4.2228,.1967,0;-6.4513,-1.8116,0;-7.1208,-1.0688,0;2.0955,.1538,0;
Duplicates	ChEBI181318
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181318.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181318.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181318.sdf