CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186252 (2528086)

Formula C₁₉H₂₃N₃O₃

MW 341.41

InChIKey BQIITSCBGYSJNV-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 3.4314

PSA 69.28

MR 97.3323

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.37837

PM7_Total_Energy_ev -4086.93717

PM7_Electronic_Energy_ev -32305.65198

PM7_Dipole_Debye 3.53474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.465

PM7_LUMO_Energy_ev -0.433

PM7_COSMO_Area_square_ang 362.37

PM7_COSMO_Volue_cubic_ang 411.99

PM7_Electron_Affinity_ev 0.433

PM7_Ionization_Energy_ev 8.465

PM7_Energy_Gap_ev 8.032

PM7_Global_Hardness_ev 4.016

PM7_Global_Softness_ev 0.24900398406374502

PM7_Chemical_Potential_ev -4.449

PM7_Electronigativity_ev 4.449

PM7_Back_Donation_Energy_ev -1.004

PM7_Electrophilicity_ev 2.464342753984064

OPENEYE_Name 4-[(4-methoxycyclohexyl)methyl]-2-methyl-pyrazolo[3,4-b]indole-7-carboxylic acid

SMILES c1cc2c(cc1C(=O)O)c3cn(nc3n2CC4CCC(CC4)OC)C

Canonical_SMILES CO[C@@H]1CC[C@H](CC1)Cn1c2ccc(cc2c2c1nn(c2)C)C(=O)O

InChI 1/C19H23N3O3/c1-21-11-16-15-9-13(19(23)24)5-8-17(15)22(18(16)20-21)10-12-3-6-14(25-2)7-4-12/h5,8-9,11-12,14H,3-4,6-7,10H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C19H23N3O3/c1-21-11-16-15-9-13(19(23)24)5-8-17(15)22(18(16)20-21)10-12-3-6-14(25-2)7-4-12/h5,8-9,11-12,14H,3-4,6-7,10H2,1-2H3,(H,23,24)/t12-,14-

AuxInfo 1/1/N:17,18,11,12,1,13,14,2,3,19,4,15,7,16,5,6,8,9,10,20,21,22,23,24,25/E:(3,4)(6,7)(23,24)/F:17,18,11,12,1,13,14,2,3,19,4,15,7,16,5,6,8,9,10,20,21,22,24,23,25/E:(3,4)(6,7)/rA:48nCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;s6;s7;;;s11;s12;s11s12;s13s14;;;s15;d9;s4s17s20;s8s9s19;d10;s10;s16s18;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s24;/rC:;.8635,-.5043,0;.8736,1.5067,0;3.2838,2.1191,0;1.7426,.9967,0;2.6984,1.3061,0;.0051,1.0055,0;1.7415,-.0079,0;3.2908,.4981,0;-.8596,1.5078,0;3.9319,-3.0079,0;2.3229,-2.3586,0;3.5556,-3.94,0;1.9467,-3.2907,0;3.3136,-2.2219,0;2.5612,-4.0862,0;5.0443,2.4051,0;3.1836,-5.9868,0;3.0051,-1.2706,0;4.2422,.8118,0;4.2379,1.8138,0;2.6967,-.3194,0;-.857,2.5078,0;-1.7269,1.0101,0;2.8724,-5.0365,0;-.4343,-.2478,0;.86,-1.0043,0;.8754,2.0067,0;3.1272,2.5939,0;4.2656,-2.6356,0;4.3562,-3.2723,0;1.8339,-2.2543,0;2.3412,-1.8589,0;4.045,-4.0429,0;3.5403,-4.4398,0;1.6108,-3.6611,0;1.5231,-3.0251,0;3.7548,-1.9866,0;2.1193,-4.3202,0;4.7487,2.8083,0;5.34,2.0019,0;5.4476,2.7008,0;3.6588,-5.8312,0;2.7085,-6.1425,0;3.3393,-6.462,0;2.5295,-1.4249,0;3.4808,-1.1164,0;-2.1593,1.2612,0;

Duplicates CHEMBL5186252

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186252.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186252.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186252.sdf

Formula	C₁₉H₂₃N₃O₃
MW	341.41
InChIKey	BQIITSCBGYSJNV-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	3.4314
PSA	69.28
MR	97.3323
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.37837
PM7_Total_Energy_ev	-4086.93717
PM7_Electronic_Energy_ev	-32305.65198
PM7_Dipole_Debye	3.53474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.465
PM7_LUMO_Energy_ev	-0.433
PM7_COSMO_Area_square_ang	362.37
PM7_COSMO_Volue_cubic_ang	411.99
PM7_Electron_Affinity_ev	0.433
PM7_Ionization_Energy_ev	8.465
PM7_Energy_Gap_ev	8.032
PM7_Global_Hardness_ev	4.016
PM7_Global_Softness_ev	0.24900398406374502
PM7_Chemical_Potential_ev	-4.449
PM7_Electronigativity_ev	4.449
PM7_Back_Donation_Energy_ev	-1.004
PM7_Electrophilicity_ev	2.464342753984064
OPENEYE_Name	4-[(4-methoxycyclohexyl)methyl]-2-methyl-pyrazolo[3,4-b]indole-7-carboxylic acid
SMILES	c1cc2c(cc1C(=O)O)c3cn(nc3n2CC4CCC(CC4)OC)C
Canonical_SMILES	CO[C@@H]1CC[C@H](CC1)Cn1c2ccc(cc2c2c1nn(c2)C)C(=O)O
InChI	1/C19H23N3O3/c1-21-11-16-15-9-13(19(23)24)5-8-17(15)22(18(16)20-21)10-12-3-6-14(25-2)7-4-12/h5,8-9,11-12,14H,3-4,6-7,10H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C19H23N3O3/c1-21-11-16-15-9-13(19(23)24)5-8-17(15)22(18(16)20-21)10-12-3-6-14(25-2)7-4-12/h5,8-9,11-12,14H,3-4,6-7,10H2,1-2H3,(H,23,24)/t12-,14-
AuxInfo	1/1/N:17,18,11,12,1,13,14,2,3,19,4,15,7,16,5,6,8,9,10,20,21,22,23,24,25/E:(3,4)(6,7)(23,24)/F:17,18,11,12,1,13,14,2,3,19,4,15,7,16,5,6,8,9,10,20,21,22,24,23,25/E:(3,4)(6,7)/rA:48nCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;s6;s7;;;s11;s12;s11s12;s13s14;;;s15;d9;s4s17s20;s8s9s19;d10;s10;s16s18;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s24;/rC:;.8635,-.5043,0;.8736,1.5067,0;3.2838,2.1191,0;1.7426,.9967,0;2.6984,1.3061,0;.0051,1.0055,0;1.7415,-.0079,0;3.2908,.4981,0;-.8596,1.5078,0;3.9319,-3.0079,0;2.3229,-2.3586,0;3.5556,-3.94,0;1.9467,-3.2907,0;3.3136,-2.2219,0;2.5612,-4.0862,0;5.0443,2.4051,0;3.1836,-5.9868,0;3.0051,-1.2706,0;4.2422,.8118,0;4.2379,1.8138,0;2.6967,-.3194,0;-.857,2.5078,0;-1.7269,1.0101,0;2.8724,-5.0365,0;-.4343,-.2478,0;.86,-1.0043,0;.8754,2.0067,0;3.1272,2.5939,0;4.2656,-2.6356,0;4.3562,-3.2723,0;1.8339,-2.2543,0;2.3412,-1.8589,0;4.045,-4.0429,0;3.5403,-4.4398,0;1.6108,-3.6611,0;1.5231,-3.0251,0;3.7548,-1.9866,0;2.1193,-4.3202,0;4.7487,2.8083,0;5.34,2.0019,0;5.4476,2.7008,0;3.6588,-5.8312,0;2.7085,-6.1425,0;3.3393,-6.462,0;2.5295,-1.4249,0;3.4808,-1.1164,0;-2.1593,1.2612,0;
Duplicates	CHEMBL5186252
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186252.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186252.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186252.sdf