CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198239 (2541160)

Formula C₂₃H₃₀N₄O₃

MW 410.52

InChIKey WWGHGFGRXKOABM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 3.7228

PSA 69.48

MR 116.667

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.27893

PM7_Total_Energy_ev -4859.41662

PM7_Electronic_Energy_ev -45510.22728

PM7_Dipole_Debye 4.75677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev -0.296

PM7_COSMO_Area_square_ang 403.15

PM7_COSMO_Volue_cubic_ang 517.46

PM7_Electron_Affinity_ev 0.296

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 8.48

PM7_Global_Hardness_ev 4.24

PM7_Global_Softness_ev 0.2358490566037736

PM7_Chemical_Potential_ev -4.536

PM7_Electronigativity_ev 4.536

PM7_Back_Donation_Energy_ev -1.06

PM7_Electrophilicity_ev 2.426332075471698

OPENEYE_Name 1'-[[1-[(1~{S},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexyl]triazol-4-yl]methyl]spiro[1,3-dioxolane-2,3'-indoline]-2'-one

SMILES c1ccc2c(c1)C3(C(=O)N2Cc4cn(nn4)C5CC(CCC5C(C)C)C)OCCO3

Canonical_SMILES C[C@@H]1CC[C@H]([C@H](C1)n1nnc(c1)CN1c2ccccc2C2(C1=O)OCCO2)C(C)C

InChI 1/C23H30N4O3/c1-15(2)18-9-8-16(3)12-21(18)27-14-17(24-25-27)13-26-20-7-5-4-6-19(20)23(22(26)28)29-10-11-30-23/h4-7,14-16,18,21H,8-13H2,1-3H3

InChI_3D 1S/C23H30N4O3/c1-15(2)18-9-8-16(3)12-21(18)27-14-17(24-25-27)13-26-20-7-5-4-6-19(20)23(22(26)28)29-10-11-30-23/h4-7,14-16,18,21H,8-13H2,1-3H3/t16-,18+,21+/m1/s1

AuxInfo 1/0/N:20,21,19,1,2,3,4,10,11,13,14,12,22,5,23,15,8,16,6,7,17,9,18,24,25,27,26,28,29,30/E:(1,2)(10,11)(29,30)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;;s10;;;s13;s10s12;s11;s12s16;s6s9;s15;;;s8;s16s20s21;s8;d24;s5s17s25;s7s9s22;d9;s13s18;s14s18;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;/rC:-.357,-5.5091,0;.4528,-4.9223,0;-1.27,-5.1011,0;.3496,-3.9277,0;;-1.3732,-4.1065,0;-.5634,-3.5198,0;.3065,-.9518,0;-1.8712,-2.567,0;-.4919,3.1263,0;.4918,3.3063,0;-.1845,1.4186,0;-3.7995,-3.5155,0;-3.4917,-4.467,0;-.8333,2.1864,0;1.1407,2.5385,0;.8058,1.5908,0;-2.1815,-3.5176,0;-1.9548,.843,0;3.0277,3.2466,0;2.8968,4.6548,0;-.2823,-1.76,0;2.2582,3.8852,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.8712,-2.5683,0;-2.4579,-1.7572,0;-2.9897,-2.9288,0;-2.4917,-4.4683,0;-.3054,-6.0064,0;.9093,-5.1263,0;-1.6749,-5.3945,0;.7545,-3.6343,0;-.4756,.1543,0;-.9845,3.2119,0;-.4941,3.6263,0;.3183,3.7752,0;.9237,3.5582,0;-.0137,.9487,0;-.6171,1.168,0;-4.2565,-3.7183,0;-4.0489,-3.0822,0;-3.4401,-4.9643,0;-3.9809,-4.5703,0;-1.2667,2.4357,0;1.5755,2.2917,0;1.2986,1.5067,0;-1.571,.5226,0;-2.3387,1.1634,0;-2.2752,.4592,0;3.347,3.6314,0;2.7084,2.8619,0;3.4125,2.9273,0;2.512,4.9741,0;3.2816,4.3355,0;3.2161,5.0395,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.8734,4.2045,0;

Duplicates CHEMBL5198239

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198239.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198239.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198239.sdf

Formula	C₂₃H₃₀N₄O₃
MW	410.52
InChIKey	WWGHGFGRXKOABM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	3.7228
PSA	69.48
MR	116.667
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.27893
PM7_Total_Energy_ev	-4859.41662
PM7_Electronic_Energy_ev	-45510.22728
PM7_Dipole_Debye	4.75677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	-0.296
PM7_COSMO_Area_square_ang	403.15
PM7_COSMO_Volue_cubic_ang	517.46
PM7_Electron_Affinity_ev	0.296
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	8.48
PM7_Global_Hardness_ev	4.24
PM7_Global_Softness_ev	0.2358490566037736
PM7_Chemical_Potential_ev	-4.536
PM7_Electronigativity_ev	4.536
PM7_Back_Donation_Energy_ev	-1.06
PM7_Electrophilicity_ev	2.426332075471698
OPENEYE_Name	1'-[[1-[(1~{S},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexyl]triazol-4-yl]methyl]spiro[1,3-dioxolane-2,3'-indoline]-2'-one
SMILES	c1ccc2c(c1)C3(C(=O)N2Cc4cn(nn4)C5CC(CCC5C(C)C)C)OCCO3
Canonical_SMILES	C[C@@H]1CC[C@H]([C@H](C1)n1nnc(c1)CN1c2ccccc2C2(C1=O)OCCO2)C(C)C
InChI	1/C23H30N4O3/c1-15(2)18-9-8-16(3)12-21(18)27-14-17(24-25-27)13-26-20-7-5-4-6-19(20)23(22(26)28)29-10-11-30-23/h4-7,14-16,18,21H,8-13H2,1-3H3
InChI_3D	1S/C23H30N4O3/c1-15(2)18-9-8-16(3)12-21(18)27-14-17(24-25-27)13-26-20-7-5-4-6-19(20)23(22(26)28)29-10-11-30-23/h4-7,14-16,18,21H,8-13H2,1-3H3/t16-,18+,21+/m1/s1
AuxInfo	1/0/N:20,21,19,1,2,3,4,10,11,13,14,12,22,5,23,15,8,16,6,7,17,9,18,24,25,27,26,28,29,30/E:(1,2)(10,11)(29,30)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;;s10;;;s13;s10s12;s11;s12s16;s6s9;s15;;;s8;s16s20s21;s8;d24;s5s17s25;s7s9s22;d9;s13s18;s14s18;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;/rC:-.357,-5.5091,0;.4528,-4.9223,0;-1.27,-5.1011,0;.3496,-3.9277,0;;-1.3732,-4.1065,0;-.5634,-3.5198,0;.3065,-.9518,0;-1.8712,-2.567,0;-.4919,3.1263,0;.4918,3.3063,0;-.1845,1.4186,0;-3.7995,-3.5155,0;-3.4917,-4.467,0;-.8333,2.1864,0;1.1407,2.5385,0;.8058,1.5908,0;-2.1815,-3.5176,0;-1.9548,.843,0;3.0277,3.2466,0;2.8968,4.6548,0;-.2823,-1.76,0;2.2582,3.8852,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.8712,-2.5683,0;-2.4579,-1.7572,0;-2.9897,-2.9288,0;-2.4917,-4.4683,0;-.3054,-6.0064,0;.9093,-5.1263,0;-1.6749,-5.3945,0;.7545,-3.6343,0;-.4756,.1543,0;-.9845,3.2119,0;-.4941,3.6263,0;.3183,3.7752,0;.9237,3.5582,0;-.0137,.9487,0;-.6171,1.168,0;-4.2565,-3.7183,0;-4.0489,-3.0822,0;-3.4401,-4.9643,0;-3.9809,-4.5703,0;-1.2667,2.4357,0;1.5755,2.2917,0;1.2986,1.5067,0;-1.571,.5226,0;-2.3387,1.1634,0;-2.2752,.4592,0;3.347,3.6314,0;2.7084,2.8619,0;3.4125,2.9273,0;2.512,4.9741,0;3.2816,4.3355,0;3.2161,5.0395,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.8734,4.2045,0;
Duplicates	CHEMBL5198239
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198239.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198239.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198239.sdf