CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190920_p7 (2533182)

Formula C₃₂H₃₅Cl₂N₄O₃

MW 594.56

InChIKey PXTULXQULWZUGS-VBTQTGHBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.71

logP 5.9576

PSA 61.03

MR 169.271

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.46217

PM7_Total_Energy_ev -6558.03178

PM7_Electronic_Energy_ev -70489.61611

PM7_Dipole_Debye 27.33506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11

PM7_LUMO_Energy_ev -4.181

PM7_COSMO_Area_square_ang 540.84

PM7_COSMO_Volue_cubic_ang 713.55

PM7_Electron_Affinity_ev 4.181

PM7_Ionization_Energy_ev 11

PM7_Energy_Gap_ev 6.819

PM7_Global_Hardness_ev 3.4095

PM7_Global_Softness_ev 0.2932981375568265

PM7_Chemical_Potential_ev -7.5905

PM7_Electronigativity_ev 7.5905

PM7_Back_Donation_Energy_ev -0.852375

PM7_Electrophilicity_ev 8.449287322188004

OPENEYE_Name 2-[3-chloro-5-[(4~{S})-4-(4-chloro-2-methyl-phenyl)-3-isopropyl-2-(2-methoxyphenyl)-6-oxo-4~{H}-pyrrolo[3,4-c]pyrazol-5-yl]phenoxy]ethyl-dimethyl-ammonium

SMILES c1ccc(c(c1)n2c(c3c(n2)C(=O)N(C3c4ccc(cc4C)Cl)c5cc(cc(c5)Cl)OCC[NH+](C)C)C(C)C)OC

Canonical_SMILES COc1ccccc1n1nc2c(c1C(C)C)[C@@H](N(C2=O)c1cc(Cl)cc(c1)OCC[NH+](C)C)c1ccc(cc1C)Cl

InChI 1/C32H34Cl2N4O3/c1-19(2)30-28-29(35-38(30)26-9-7-8-10-27(26)40-6)32(39)37(31(28)25-12-11-21(33)15-20(25)3)23-16-22(34)17-24(18-23)41-14-13-36(4)5/h7-12,15-19,31H,13-14H2,1-6H3/p+1/fC32H35Cl2N4O3/h36H/q+1

InChI_3D 1S/C32H34Cl2N4O3/c1-19(2)30-28-29(35-38(30)26-9-7-8-10-27(26)40-6)32(39)37(31(28)25-12-11-21(33)15-20(25)3)23-16-22(34)17-24(18-23)41-14-13-36(4)5/h7-12,15-19,31H,13-14H2,1-6H3/p+1/t31-/m0/s1

AuxInfo 1/1/N:25,26,24,27,28,29,1,2,4,5,6,3,30,31,7,9,10,8,32,13,18,19,15,17,11,14,16,12,20,21,23,22,40,41,33,36,35,34,37,38,39/E:(1,2)(4,5)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;;;s3;;s7d11;d4;d8s9;d5s14;s8d10;s6d7;d9s10;s12;d12;s20;s11s12;s13;;;;;;;s30;s21s25s26;d20;s14s21s33;s15s22s23;s27s28s30;d22;s16s29;s17s31;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s36;/rC:-3.2587,-.8393,0;-3.755,.0289,0;.7911,2.4972,0;-2.2587,-.8493,0;-3.2462,.8958,0;.3826,3.4156,0;1.968,4.1206,0;4.5896,.8371,0;4.5835,-.898,0;6.0891,-.0359,0;1.7859,2.395,0;1.544,.4845,0;2.3764,3.2021,0;-1.7499,.0176,0;4.084,-.0256,0;-2.2411,.8946,0;5.5896,.8365,0;.969,4.232,0;5.5886,-.9075,0;1.5339,-.5155,0;.5961,.8031,0;2.4888,-.8311,0;2.4969,.796,0;3.3707,3.0957,0;1.2509,2.0566,0;-.6574,1.4579,0;9.0894,.695,0;10.0915,1.6929,0;-1.8492,3.2734,0;8.0915,1.6971,0;7.0915,1.6993,0;.2967,1.7572,0;.5797,-.8148,0;;3.084,-.0206,0;9.0915,1.695,0;2.793,-1.7837,0;-1.3553,2.4039,0;6.0915,1.7014,0;.5627,5.1458,0;6.0854,-1.7753,0;-3.5118,-1.2705,0;-4.255,.0317,0;.4976,2.0924,0;-2.0124,-1.2844,0;-3.4944,1.3299,0;-.1148,3.4667,0;2.2632,4.5241,0;4.3412,1.2711,0;4.3306,-1.3293,0;6.5891,-.0362,0;2.9306,1.0448,0;3.4239,3.5928,0;3.3175,2.5985,0;3.8679,3.0424,0;1.4006,1.5795,0;1.1012,2.5337,0;1.728,2.2063,0;-.8071,1.935,0;-.5077,.9808,0;-1.1345,1.3082,0;8.5894,.6961,0;9.5894,.6939,0;9.0883,.195,0;10.0904,1.1929,0;10.0926,2.1929,0;10.5915,1.6918,0;-1.4144,3.5203,0;-2.2839,3.0265,0;-2.0961,3.7082,0;8.0904,1.1971,0;8.0926,2.1971,0;7.0926,2.1993,0;7.0904,1.1993,0;.1471,2.2343,0;9.0926,2.195,0;

Duplicates CHEMBL5190920_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190920_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190920_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190920_p7.sdf

Formula	C₃₂H₃₅Cl₂N₄O₃
MW	594.56
InChIKey	PXTULXQULWZUGS-VBTQTGHBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.71
logP	5.9576
PSA	61.03
MR	169.271
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.46217
PM7_Total_Energy_ev	-6558.03178
PM7_Electronic_Energy_ev	-70489.61611
PM7_Dipole_Debye	27.33506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11
PM7_LUMO_Energy_ev	-4.181
PM7_COSMO_Area_square_ang	540.84
PM7_COSMO_Volue_cubic_ang	713.55
PM7_Electron_Affinity_ev	4.181
PM7_Ionization_Energy_ev	11
PM7_Energy_Gap_ev	6.819
PM7_Global_Hardness_ev	3.4095
PM7_Global_Softness_ev	0.2932981375568265
PM7_Chemical_Potential_ev	-7.5905
PM7_Electronigativity_ev	7.5905
PM7_Back_Donation_Energy_ev	-0.852375
PM7_Electrophilicity_ev	8.449287322188004
OPENEYE_Name	2-[3-chloro-5-[(4~{S})-4-(4-chloro-2-methyl-phenyl)-3-isopropyl-2-(2-methoxyphenyl)-6-oxo-4~{H}-pyrrolo[3,4-c]pyrazol-5-yl]phenoxy]ethyl-dimethyl-ammonium
SMILES	c1ccc(c(c1)n2c(c3c(n2)C(=O)N(C3c4ccc(cc4C)Cl)c5cc(cc(c5)Cl)OCC[NH+](C)C)C(C)C)OC
Canonical_SMILES	COc1ccccc1n1nc2c(c1C(C)C)[C@@H](N(C2=O)c1cc(Cl)cc(c1)OCC[NH+](C)C)c1ccc(cc1C)Cl
InChI	1/C32H34Cl2N4O3/c1-19(2)30-28-29(35-38(30)26-9-7-8-10-27(26)40-6)32(39)37(31(28)25-12-11-21(33)15-20(25)3)23-16-22(34)17-24(18-23)41-14-13-36(4)5/h7-12,15-19,31H,13-14H2,1-6H3/p+1/fC32H35Cl2N4O3/h36H/q+1
InChI_3D	1S/C32H34Cl2N4O3/c1-19(2)30-28-29(35-38(30)26-9-7-8-10-27(26)40-6)32(39)37(31(28)25-12-11-21(33)15-20(25)3)23-16-22(34)17-24(18-23)41-14-13-36(4)5/h7-12,15-19,31H,13-14H2,1-6H3/p+1/t31-/m0/s1
AuxInfo	1/1/N:25,26,24,27,28,29,1,2,4,5,6,3,30,31,7,9,10,8,32,13,18,19,15,17,11,14,16,12,20,21,23,22,40,41,33,36,35,34,37,38,39/E:(1,2)(4,5)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;;;s3;;s7d11;d4;d8s9;d5s14;s8d10;s6d7;d9s10;s12;d12;s20;s11s12;s13;;;;;;;s30;s21s25s26;d20;s14s21s33;s15s22s23;s27s28s30;d22;s16s29;s17s31;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s36;/rC:-3.2587,-.8393,0;-3.755,.0289,0;.7911,2.4972,0;-2.2587,-.8493,0;-3.2462,.8958,0;.3826,3.4156,0;1.968,4.1206,0;4.5896,.8371,0;4.5835,-.898,0;6.0891,-.0359,0;1.7859,2.395,0;1.544,.4845,0;2.3764,3.2021,0;-1.7499,.0176,0;4.084,-.0256,0;-2.2411,.8946,0;5.5896,.8365,0;.969,4.232,0;5.5886,-.9075,0;1.5339,-.5155,0;.5961,.8031,0;2.4888,-.8311,0;2.4969,.796,0;3.3707,3.0957,0;1.2509,2.0566,0;-.6574,1.4579,0;9.0894,.695,0;10.0915,1.6929,0;-1.8492,3.2734,0;8.0915,1.6971,0;7.0915,1.6993,0;.2967,1.7572,0;.5797,-.8148,0;;3.084,-.0206,0;9.0915,1.695,0;2.793,-1.7837,0;-1.3553,2.4039,0;6.0915,1.7014,0;.5627,5.1458,0;6.0854,-1.7753,0;-3.5118,-1.2705,0;-4.255,.0317,0;.4976,2.0924,0;-2.0124,-1.2844,0;-3.4944,1.3299,0;-.1148,3.4667,0;2.2632,4.5241,0;4.3412,1.2711,0;4.3306,-1.3293,0;6.5891,-.0362,0;2.9306,1.0448,0;3.4239,3.5928,0;3.3175,2.5985,0;3.8679,3.0424,0;1.4006,1.5795,0;1.1012,2.5337,0;1.728,2.2063,0;-.8071,1.935,0;-.5077,.9808,0;-1.1345,1.3082,0;8.5894,.6961,0;9.5894,.6939,0;9.0883,.195,0;10.0904,1.1929,0;10.0926,2.1929,0;10.5915,1.6918,0;-1.4144,3.5203,0;-2.2839,3.0265,0;-2.0961,3.7082,0;8.0904,1.1971,0;8.0926,2.1971,0;7.0926,2.1993,0;7.0904,1.1993,0;.1471,2.2343,0;9.0926,2.195,0;
Duplicates	CHEMBL5190920_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190920_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190920_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190920_p7.sdf