CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196196_p7 (2538949)

Formula C₂₅H₃₃ClFN₄O

MW 460.01

InChIKey MKHOTMVHFYJIAH-OCYCYWGMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.06

logP 5.4919

PSA 51.48

MR 131.296

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.50378

PM7_Total_Energy_ev -5281.00016

PM7_Electronic_Energy_ev -44462.86759

PM7_Dipole_Debye 29.04164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.648

PM7_LUMO_Energy_ev -3.771

PM7_COSMO_Area_square_ang 480.11

PM7_COSMO_Volue_cubic_ang 559.12

PM7_Electron_Affinity_ev 3.771

PM7_Ionization_Energy_ev 10.648

PM7_Energy_Gap_ev 6.877

PM7_Global_Hardness_ev 3.4385

PM7_Global_Softness_ev 0.2908244874218409

PM7_Chemical_Potential_ev -7.2095

PM7_Electronigativity_ev 7.2095

PM7_Back_Donation_Energy_ev -0.859625

PM7_Electrophilicity_ev 7.558076232368766

OPENEYE_Name 6-(2-chloro-5-fluoro-phenyl)-~{N}-[[7-(tetrahydropyran-4-ylmethyl)-7-azoniaspiro[3.5]nonan-2-yl]methyl]pyridazin-3-amine

SMILES c1cc(c(cc1F)c2ccc(nn2)NCC3CC4(C3)CC[NH+](CC4)CC5CCOCC5)Cl

Canonical_SMILES Clc1ccc(cc1c1ccc(nn1)NC[C@@H]1C[C@]2(C1)CC[N@@H+](CC2)CC1CCOCC1)F

InChI 1/C25H32ClFN4O/c26-22-2-1-20(27)13-21(22)23-3-4-24(30-29-23)28-16-19-14-25(15-19)7-9-31(10-8-25)17-18-5-11-32-12-6-18/h1-4,13,18-19H,5-12,14-17H2,(H,28,30)/p+1/fC25H33ClFN4O/h28,31H/q+1

InChI_3D 1S/C25H32ClFN4O/c26-22-2-1-20(27)13-21(22)23-3-4-24(30-29-23)28-16-19-14-25(15-19)7-9-31(10-8-25)17-18-5-11-32-12-6-18/h1-4,13,18-19H,5-12,14-17H2,(H,28,30)/p+1

AuxInfo 1/1/N:1,2,3,4,13,14,11,12,17,18,19,20,5,15,16,25,24,21,22,7,6,8,9,10,23,32,31,29,26,27,28,30/E:(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s5;s1d5;s2d6;s3s6;s4;;;;;;;s11;s12;s13;s14;s13s14;s15s16;s11s12s15s16;s21;s22;d9;d10s26;s17s18s24;s10s25;s19s20;s7;s8;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;s25;s25;s29;s28;/rC:11.1886,.4093,0;10.4829,-.3066,0;8.0189,2.1367,0;7.0519,2.3916,0;9.953,1.6273,0;9.2473,.9115,0;10.92,1.3726,0;9.5087,-.0591,0;8.2803,1.1662,0;6.3438,1.6855,0;1.5112,-.866,0;1.5112,.8716,0;-3.1699,-3.1258,0;-3.176,-1.3908,0;2.7223,-.711,0;2.7223,.7111,0;.5056,-.866,0;.5056,.8716,0;-4.175,-3.1294,0;-4.1812,-1.3944,0;-2.6754,-2.2566,0;3.4332,0,0;2.0111,0,0;-1.3377,-1.1283,0;4.6707,1.2374,0;7.5747,.4506,0;6.6052,.715,0;;5.3779,1.9444,0;-4.6858,-2.2637,0;11.6221,2.0847,0;8.8066,-.7713,0;11.6726,.284,0;10.6172,-.7882,0;8.3715,2.4912,0;6.9219,2.8744,0;9.8208,2.1095,0;1.9811,-1.037,0;1.4244,-1.3584,0;1.4248,1.3641,0;1.9814,1.0417,0;-2.6991,-3.2943,0;-3.2545,-3.6186,0;-3.264,-.8987,0;-2.7064,-1.2191,0;3.0759,-1.0645,0;2.3688,-1.0646,0;2.3688,1.0647,0;3.0759,1.0646,0;.5932,-1.3583,0;.0363,-1.0385,0;.036,1.0433,0;.5928,1.3639,0;-4.0855,-3.6213,0;-4.6436,-3.3039,0;-4.6509,-1.2232,0;-4.0951,-.9018,0;-2.2909,-2.5763,0;3.7868,-.3536,0;-1.6601,-.7461,0;-1.0153,-1.5105,0;4.3172,1.5909,0;5.0243,.8838,0;5.2485,2.4274,0;-.3831,.3213,0;

Duplicates CHEMBL5196196_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196196_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196196_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196196_p7.sdf

Formula	C₂₅H₃₃ClFN₄O
MW	460.01
InChIKey	MKHOTMVHFYJIAH-OCYCYWGMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.06
logP	5.4919
PSA	51.48
MR	131.296
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.50378
PM7_Total_Energy_ev	-5281.00016
PM7_Electronic_Energy_ev	-44462.86759
PM7_Dipole_Debye	29.04164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.648
PM7_LUMO_Energy_ev	-3.771
PM7_COSMO_Area_square_ang	480.11
PM7_COSMO_Volue_cubic_ang	559.12
PM7_Electron_Affinity_ev	3.771
PM7_Ionization_Energy_ev	10.648
PM7_Energy_Gap_ev	6.877
PM7_Global_Hardness_ev	3.4385
PM7_Global_Softness_ev	0.2908244874218409
PM7_Chemical_Potential_ev	-7.2095
PM7_Electronigativity_ev	7.2095
PM7_Back_Donation_Energy_ev	-0.859625
PM7_Electrophilicity_ev	7.558076232368766
OPENEYE_Name	6-(2-chloro-5-fluoro-phenyl)-~{N}-[[7-(tetrahydropyran-4-ylmethyl)-7-azoniaspiro[3.5]nonan-2-yl]methyl]pyridazin-3-amine
SMILES	c1cc(c(cc1F)c2ccc(nn2)NCC3CC4(C3)CC[NH+](CC4)CC5CCOCC5)Cl
Canonical_SMILES	Clc1ccc(cc1c1ccc(nn1)NC[C@@H]1C[C@]2(C1)CC[N@@H+](CC2)CC1CCOCC1)F
InChI	1/C25H32ClFN4O/c26-22-2-1-20(27)13-21(22)23-3-4-24(30-29-23)28-16-19-14-25(15-19)7-9-31(10-8-25)17-18-5-11-32-12-6-18/h1-4,13,18-19H,5-12,14-17H2,(H,28,30)/p+1/fC25H33ClFN4O/h28,31H/q+1
InChI_3D	1S/C25H32ClFN4O/c26-22-2-1-20(27)13-21(22)23-3-4-24(30-29-23)28-16-19-14-25(15-19)7-9-31(10-8-25)17-18-5-11-32-12-6-18/h1-4,13,18-19H,5-12,14-17H2,(H,28,30)/p+1
AuxInfo	1/1/N:1,2,3,4,13,14,11,12,17,18,19,20,5,15,16,25,24,21,22,7,6,8,9,10,23,32,31,29,26,27,28,30/E:(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s5;s1d5;s2d6;s3s6;s4;;;;;;;s11;s12;s13;s14;s13s14;s15s16;s11s12s15s16;s21;s22;d9;d10s26;s17s18s24;s10s25;s19s20;s7;s8;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;s25;s25;s29;s28;/rC:11.1886,.4093,0;10.4829,-.3066,0;8.0189,2.1367,0;7.0519,2.3916,0;9.953,1.6273,0;9.2473,.9115,0;10.92,1.3726,0;9.5087,-.0591,0;8.2803,1.1662,0;6.3438,1.6855,0;1.5112,-.866,0;1.5112,.8716,0;-3.1699,-3.1258,0;-3.176,-1.3908,0;2.7223,-.711,0;2.7223,.7111,0;.5056,-.866,0;.5056,.8716,0;-4.175,-3.1294,0;-4.1812,-1.3944,0;-2.6754,-2.2566,0;3.4332,0,0;2.0111,0,0;-1.3377,-1.1283,0;4.6707,1.2374,0;7.5747,.4506,0;6.6052,.715,0;;5.3779,1.9444,0;-4.6858,-2.2637,0;11.6221,2.0847,0;8.8066,-.7713,0;11.6726,.284,0;10.6172,-.7882,0;8.3715,2.4912,0;6.9219,2.8744,0;9.8208,2.1095,0;1.9811,-1.037,0;1.4244,-1.3584,0;1.4248,1.3641,0;1.9814,1.0417,0;-2.6991,-3.2943,0;-3.2545,-3.6186,0;-3.264,-.8987,0;-2.7064,-1.2191,0;3.0759,-1.0645,0;2.3688,-1.0646,0;2.3688,1.0647,0;3.0759,1.0646,0;.5932,-1.3583,0;.0363,-1.0385,0;.036,1.0433,0;.5928,1.3639,0;-4.0855,-3.6213,0;-4.6436,-3.3039,0;-4.6509,-1.2232,0;-4.0951,-.9018,0;-2.2909,-2.5763,0;3.7868,-.3536,0;-1.6601,-.7461,0;-1.0153,-1.5105,0;4.3172,1.5909,0;5.0243,.8838,0;5.2485,2.4274,0;-.3831,.3213,0;
Duplicates	CHEMBL5196196_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196196_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196196_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196196_p7.sdf