CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191200_m2_p0 (2533496)

Formula C₂₉H₃₀ClN₇O₃

MW 560.05

InChIKey GGCWDKPVFBHBKV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.05

logP 4.2294

PSA 128.23

MR 157.154

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.58052

PM7_Total_Energy_ev -6420.60029

PM7_Electronic_Energy_ev -60234.51388

PM7_Dipole_Debye 5.04499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.857

PM7_LUMO_Energy_ev -0.944

PM7_COSMO_Area_square_ang 544.62

PM7_COSMO_Volue_cubic_ang 648.3

PM7_Electron_Affinity_ev 0.944

PM7_Ionization_Energy_ev 8.857

PM7_Energy_Gap_ev 7.913

PM7_Global_Hardness_ev 3.9565

PM7_Global_Softness_ev 0.2527486414760521

PM7_Chemical_Potential_ev -4.9005

PM7_Electronigativity_ev 4.9005

PM7_Back_Donation_Energy_ev -0.989125

PM7_Electrophilicity_ev 3.0348667066852015

OPENEYE_Name 3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-oxazol-2-yl-phenyl)methyl]-4-hydroxy-4-piperidyl]methyl]-2-methyl-pyrazolo[4,3-d]pyrimidin-7-one

SMILES c1cc(ccc1c2c3c(c(=O)n(cn3)CC4(CCN(CC4)Cc5ccc(cc5Cl)c6ncco6)O)nn2C)CN

Canonical_SMILES NCc1ccc(cc1)c1n(C)nc2c1ncn(c2=O)CC1(O)CCN(CC1)Cc1ccc(cc1Cl)c1ncco1

InChI 1/C29H30ClN7O3/c1-35-26(20-4-2-19(15-31)3-5-20)24-25(34-35)28(38)37(18-33-24)17-29(39)8-11-36(12-9-29)16-22-7-6-21(14-23(22)30)27-32-10-13-40-27/h2-7,10,13-14,18,39H,8-9,11-12,15-17,31H2,1H3

InChI_3D 1S/C29H30ClN7O3/c1-35-26(20-4-2-19(15-31)3-5-20)24-25(34-35)28(38)37(18-33-24)17-29(39)8-11-36(12-9-29)16-22-7-6-21(14-23(22)30)27-32-10-13-40-27/h2-7,10,13-14,18,39H,8-9,11-12,15-17,31H2,1H3

AuxInfo 1/0/N:26,4,5,1,2,3,6,21,22,8,23,24,9,7,28,27,29,19,12,10,11,13,15,14,17,16,18,20,25,40,36,30,32,31,33,35,34,37,39,38/E:(2,3)(4,5)(8,9)(11,12)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d8;s1d2;s3d7;s4d5;s6;;s7d13;s10d14;s14;s11;;s17;;;s21;s22;s21s22;;s13;s12;s25;s8d18;d17;s14d19;s16s26s31;s19s20s29;s23s24s27;s28;d20;s9s18;s25;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s28;s28;s29;s29;s36;s36;s39;/rC:3.1135,-2.9825,0;1.4634,-3.5186,0;-4.34,6.3324,0;3.4241,-3.9385,0;1.774,-4.4746,0;-3.9944,5.394,0;-5.9699,5.7374,0;-6.6642,8.7261,0;-5.7239,9.0664,0;2.1348,-2.7774,0;-5.3245,6.508,0;2.7559,-4.6894,0;-4.6398,4.6234,0;.868,-1.515,0;-5.6308,4.7911,0;1.8258,-1.8263,0;.868,-.5079,0;-5.666,7.4479,0;-.868,-1.5137,0;;-4.2396,1.0271,0;-2.6115,1.6269,0;-4.587,1.9704,0;-2.959,2.5701,0;-3.2536,.8602,0;3.4178,-1.0114,0;-4.2941,3.685,0;3.0649,-5.6405,0;-1.7355,-.0104,0;-6.6285,7.7254,0;1.8258,-.1969,0;0,-2.0116,0;2.4178,-1.0115,0;-.868,-.5079,0;-3.9485,2.7466,0;3.3739,-6.5915,0;0,1,0;-5.1047,8.2808,0;-3.8441,-.7872,0;-6.2729,4.0245,0;3.4476,-2.6105,0;.9745,-3.4139,0;-4.019,6.7157,0;3.9135,-4.0411,0;1.4383,-4.8451,0;-3.5018,5.3083,0;-6.4622,5.8252,0;-7.0786,9.0059,0;-5.5866,9.5472,0;-1.3007,-1.7643,0;-4.2366,.5271,0;-4.7315,.9379,0;-2.1792,1.8781,0;-2.2894,1.2445,0;-5.0186,1.7178,0;-4.9114,2.3509,0;-2.9589,3.0701,0;-2.4667,2.6579,0;3.4178,-.5114,0;3.4178,-1.5114,0;3.9178,-1.0114,0;-3.825,3.8578,0;-4.7633,3.5122,0;3.5404,-5.486,0;2.5894,-5.795,0;-1.4867,.4233,0;-1.9842,-.4442,0;3.8629,-6.6955,0;3.0393,-6.9631,0;-3.5209,-1.1686,0;

Duplicates CHEMBL5191200_m2_p0;CHEMBL5222210_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191200_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191200_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191200_m2_p0.sdf

Formula	C₂₉H₃₀ClN₇O₃
MW	560.05
InChIKey	GGCWDKPVFBHBKV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.05
logP	4.2294
PSA	128.23
MR	157.154
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.58052
PM7_Total_Energy_ev	-6420.60029
PM7_Electronic_Energy_ev	-60234.51388
PM7_Dipole_Debye	5.04499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.857
PM7_LUMO_Energy_ev	-0.944
PM7_COSMO_Area_square_ang	544.62
PM7_COSMO_Volue_cubic_ang	648.3
PM7_Electron_Affinity_ev	0.944
PM7_Ionization_Energy_ev	8.857
PM7_Energy_Gap_ev	7.913
PM7_Global_Hardness_ev	3.9565
PM7_Global_Softness_ev	0.2527486414760521
PM7_Chemical_Potential_ev	-4.9005
PM7_Electronigativity_ev	4.9005
PM7_Back_Donation_Energy_ev	-0.989125
PM7_Electrophilicity_ev	3.0348667066852015
OPENEYE_Name	3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-oxazol-2-yl-phenyl)methyl]-4-hydroxy-4-piperidyl]methyl]-2-methyl-pyrazolo[4,3-d]pyrimidin-7-one
SMILES	c1cc(ccc1c2c3c(c(=O)n(cn3)CC4(CCN(CC4)Cc5ccc(cc5Cl)c6ncco6)O)nn2C)CN
Canonical_SMILES	NCc1ccc(cc1)c1n(C)nc2c1ncn(c2=O)CC1(O)CCN(CC1)Cc1ccc(cc1Cl)c1ncco1
InChI	1/C29H30ClN7O3/c1-35-26(20-4-2-19(15-31)3-5-20)24-25(34-35)28(38)37(18-33-24)17-29(39)8-11-36(12-9-29)16-22-7-6-21(14-23(22)30)27-32-10-13-40-27/h2-7,10,13-14,18,39H,8-9,11-12,15-17,31H2,1H3
InChI_3D	1S/C29H30ClN7O3/c1-35-26(20-4-2-19(15-31)3-5-20)24-25(34-35)28(38)37(18-33-24)17-29(39)8-11-36(12-9-29)16-22-7-6-21(14-23(22)30)27-32-10-13-40-27/h2-7,10,13-14,18,39H,8-9,11-12,15-17,31H2,1H3
AuxInfo	1/0/N:26,4,5,1,2,3,6,21,22,8,23,24,9,7,28,27,29,19,12,10,11,13,15,14,17,16,18,20,25,40,36,30,32,31,33,35,34,37,39,38/E:(2,3)(4,5)(8,9)(11,12)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d8;s1d2;s3d7;s4d5;s6;;s7d13;s10d14;s14;s11;;s17;;;s21;s22;s21s22;;s13;s12;s25;s8d18;d17;s14d19;s16s26s31;s19s20s29;s23s24s27;s28;d20;s9s18;s25;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s28;s28;s29;s29;s36;s36;s39;/rC:3.1135,-2.9825,0;1.4634,-3.5186,0;-4.34,6.3324,0;3.4241,-3.9385,0;1.774,-4.4746,0;-3.9944,5.394,0;-5.9699,5.7374,0;-6.6642,8.7261,0;-5.7239,9.0664,0;2.1348,-2.7774,0;-5.3245,6.508,0;2.7559,-4.6894,0;-4.6398,4.6234,0;.868,-1.515,0;-5.6308,4.7911,0;1.8258,-1.8263,0;.868,-.5079,0;-5.666,7.4479,0;-.868,-1.5137,0;;-4.2396,1.0271,0;-2.6115,1.6269,0;-4.587,1.9704,0;-2.959,2.5701,0;-3.2536,.8602,0;3.4178,-1.0114,0;-4.2941,3.685,0;3.0649,-5.6405,0;-1.7355,-.0104,0;-6.6285,7.7254,0;1.8258,-.1969,0;0,-2.0116,0;2.4178,-1.0115,0;-.868,-.5079,0;-3.9485,2.7466,0;3.3739,-6.5915,0;0,1,0;-5.1047,8.2808,0;-3.8441,-.7872,0;-6.2729,4.0245,0;3.4476,-2.6105,0;.9745,-3.4139,0;-4.019,6.7157,0;3.9135,-4.0411,0;1.4383,-4.8451,0;-3.5018,5.3083,0;-6.4622,5.8252,0;-7.0786,9.0059,0;-5.5866,9.5472,0;-1.3007,-1.7643,0;-4.2366,.5271,0;-4.7315,.9379,0;-2.1792,1.8781,0;-2.2894,1.2445,0;-5.0186,1.7178,0;-4.9114,2.3509,0;-2.9589,3.0701,0;-2.4667,2.6579,0;3.4178,-.5114,0;3.4178,-1.5114,0;3.9178,-1.0114,0;-3.825,3.8578,0;-4.7633,3.5122,0;3.5404,-5.486,0;2.5894,-5.795,0;-1.4867,.4233,0;-1.9842,-.4442,0;3.8629,-6.6955,0;3.0393,-6.9631,0;-3.5209,-1.1686,0;
Duplicates	CHEMBL5191200_m2_p0;CHEMBL5222210_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191200_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191200_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191200_m2_p0.sdf