CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112152_p7 (13298)

Formula C₂₂H₂₇Cl₂N₄

MW 418.39

InChIKey XWHKYGPZURTBQQ-FTPOMIBVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.81

logP 5.7789

PSA 35.2

MR 121.042

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 218.48875

PM7_Total_Energy_ev -4337.23573

PM7_Electronic_Energy_ev -39311.48839

PM7_Dipole_Debye 7.33223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.956

PM7_LUMO_Energy_ev -4.953

PM7_COSMO_Area_square_ang 421.82

PM7_COSMO_Volue_cubic_ang 507.26

PM7_Electron_Affinity_ev 4.953

PM7_Ionization_Energy_ev 11.956

PM7_Energy_Gap_ev 7.003

PM7_Global_Hardness_ev 3.5015

PM7_Global_Softness_ev 0.285591889190347

PM7_Chemical_Potential_ev -8.4545

PM7_Electronigativity_ev 8.4545

PM7_Back_Donation_Energy_ev -0.875375

PM7_Electrophilicity_ev 10.206849957161216

OPENEYE_Name ~{N}-(cyclopropylmethyl)-3-(2,4-dichlorophenyl)-1-ethyl-5-methyl-~{N}-propyl-pyrazolo[4,5-b]pyridin-4-ium-7-amine

SMILES c1cc(cc(c1c2c3c(c(cc([nH+]3)C)N(CC4CC4)CCC)n(n2)CC)Cl)Cl

Canonical_SMILES CCCN(c1cc(C)[nH+]c2c1n(CC)nc2c1ccc(cc1Cl)Cl)CC1CC1

InChI 1/C22H26Cl2N4/c1-4-10-27(13-15-6-7-15)19-11-14(3)25-21-20(26-28(5-2)22(19)21)17-9-8-16(23)12-18(17)24/h8-9,11-12,15H,4-7,10,13H2,1-3H3/p+1/fC22H27Cl2N4/h25H/q+1

InChI_3D 1S/C22H26Cl2N4/c1-4-10-27(13-15-6-7-15)19-11-14(3)25-21-20(26-28(5-2)22(19)21)17-9-8-16(23)12-18(17)24/h8-9,11-12,15H,4-7,10,13H2,1-3H3/p+1

AuxInfo 1/1/N:17,18,16,20,21,13,14,2,1,22,3,4,19,12,15,9,5,10,8,11,6,7,27,28,23,24,26,25/E:(6,7)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+NNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;d3s7;s2d4;s4d5;s5s6;s3;;s13;s13s14;s12;;;s15;s17;s18;s20;s6d12;d11;s7s21s24;s8s19s22;s9;s10;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:2.3279,-3.0145,0;2.6369,-3.9656,0;;4.2886,-3.4343,0;3.0028,-2.2695,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;3.6138,-4.1793,0;3.9866,-2.4756,0;2.6938,-1.3184,0;0,-1.0058,0;2.9076,4.5746,0;3.8925,4.4013,0;3.2496,3.6329,0;-.8653,-1.507,0;-1.7301,3.7579,0;3.9539,.953,0;1.734,2.7579,0;-.8641,3.2579,0;3.0028,1.262,0;.002,2.7579,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,.311,0;.868,2.2579,0;3.9186,-5.1317,0;4.6579,-1.7345,0;1.839,-2.9097,0;2.3012,-4.3361,0;-.4337,.2487,0;4.7771,-3.5411,0;2.9076,5.0746,0;2.4152,4.488,0;4.3257,4.1518,0;4.0631,4.8713,0;3.5712,3.2501,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;-1.4801,4.1909,0;-1.9801,3.3249,0;-2.1631,4.0079,0;4.1084,1.4285,0;3.7994,.4775,0;4.4294,.7985,0;1.484,3.1909,0;1.984,2.3249,0;-1.1141,2.8249,0;-.6141,3.6909,0;2.5273,1.4166,0;3.1574,1.7376,0;-.248,2.3249,0;.252,3.1909,0;.8677,-2.0037,0;

Duplicates CHEMBL112152_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112152_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112152_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112152_p7.sdf

Formula	C₂₂H₂₇Cl₂N₄
MW	418.39
InChIKey	XWHKYGPZURTBQQ-FTPOMIBVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.81
logP	5.7789
PSA	35.2
MR	121.042
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	218.48875
PM7_Total_Energy_ev	-4337.23573
PM7_Electronic_Energy_ev	-39311.48839
PM7_Dipole_Debye	7.33223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.956
PM7_LUMO_Energy_ev	-4.953
PM7_COSMO_Area_square_ang	421.82
PM7_COSMO_Volue_cubic_ang	507.26
PM7_Electron_Affinity_ev	4.953
PM7_Ionization_Energy_ev	11.956
PM7_Energy_Gap_ev	7.003
PM7_Global_Hardness_ev	3.5015
PM7_Global_Softness_ev	0.285591889190347
PM7_Chemical_Potential_ev	-8.4545
PM7_Electronigativity_ev	8.4545
PM7_Back_Donation_Energy_ev	-0.875375
PM7_Electrophilicity_ev	10.206849957161216
OPENEYE_Name	~{N}-(cyclopropylmethyl)-3-(2,4-dichlorophenyl)-1-ethyl-5-methyl-~{N}-propyl-pyrazolo[4,5-b]pyridin-4-ium-7-amine
SMILES	c1cc(cc(c1c2c3c(c(cc([nH+]3)C)N(CC4CC4)CCC)n(n2)CC)Cl)Cl
Canonical_SMILES	CCCN(c1cc(C)[nH+]c2c1n(CC)nc2c1ccc(cc1Cl)Cl)CC1CC1
InChI	1/C22H26Cl2N4/c1-4-10-27(13-15-6-7-15)19-11-14(3)25-21-20(26-28(5-2)22(19)21)17-9-8-16(23)12-18(17)24/h8-9,11-12,15H,4-7,10,13H2,1-3H3/p+1/fC22H27Cl2N4/h25H/q+1
InChI_3D	1S/C22H26Cl2N4/c1-4-10-27(13-15-6-7-15)19-11-14(3)25-21-20(26-28(5-2)22(19)21)17-9-8-16(23)12-18(17)24/h8-9,11-12,15H,4-7,10,13H2,1-3H3/p+1
AuxInfo	1/1/N:17,18,16,20,21,13,14,2,1,22,3,4,19,12,15,9,5,10,8,11,6,7,27,28,23,24,26,25/E:(6,7)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+NNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;d3s7;s2d4;s4d5;s5s6;s3;;s13;s13s14;s12;;;s15;s17;s18;s20;s6d12;d11;s7s21s24;s8s19s22;s9;s10;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:2.3279,-3.0145,0;2.6369,-3.9656,0;;4.2886,-3.4343,0;3.0028,-2.2695,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;3.6138,-4.1793,0;3.9866,-2.4756,0;2.6938,-1.3184,0;0,-1.0058,0;2.9076,4.5746,0;3.8925,4.4013,0;3.2496,3.6329,0;-.8653,-1.507,0;-1.7301,3.7579,0;3.9539,.953,0;1.734,2.7579,0;-.8641,3.2579,0;3.0028,1.262,0;.002,2.7579,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,.311,0;.868,2.2579,0;3.9186,-5.1317,0;4.6579,-1.7345,0;1.839,-2.9097,0;2.3012,-4.3361,0;-.4337,.2487,0;4.7771,-3.5411,0;2.9076,5.0746,0;2.4152,4.488,0;4.3257,4.1518,0;4.0631,4.8713,0;3.5712,3.2501,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;-1.4801,4.1909,0;-1.9801,3.3249,0;-2.1631,4.0079,0;4.1084,1.4285,0;3.7994,.4775,0;4.4294,.7985,0;1.484,3.1909,0;1.984,2.3249,0;-1.1141,2.8249,0;-.6141,3.6909,0;2.5273,1.4166,0;3.1574,1.7376,0;-.248,2.3249,0;.252,3.1909,0;.8677,-2.0037,0;
Duplicates	CHEMBL112152_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112152_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112152_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112152_p7.sdf