CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197625_p0 (2540503)

Formula C₃₁H₃₇Cl₂N₇O₅

MW 658.58

InChIKey NKTCQGNRVMEMDD-OOBVWTDRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.4

logP 5.1341

PSA 133.25

MR 182.04

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.12507

PM7_Total_Energy_ev -7620.03547

PM7_Electronic_Energy_ev -74052.55679

PM7_Dipole_Debye 4.98936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.659

PM7_LUMO_Energy_ev -1.167

PM7_COSMO_Area_square_ang 646.35

PM7_COSMO_Volue_cubic_ang 752.19

PM7_Electron_Affinity_ev 1.167

PM7_Ionization_Energy_ev 8.659

PM7_Energy_Gap_ev 7.492

PM7_Global_Hardness_ev 3.746

PM7_Global_Softness_ev 0.2669514148424987

PM7_Chemical_Potential_ev -4.913

PM7_Electronigativity_ev 4.913

PM7_Back_Donation_Energy_ev -0.9365

PM7_Electrophilicity_ev 3.2217790977042178

OPENEYE_Name 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methoxycarbonylamino)methyl]-1-piperidyl]methyl]-2-pyridyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid

SMILES c1c(cc(cc1Cl)Cl)c2cc(cc(n2)Oc3cnc(nc3)N4CCN(CC4)CCC(=O)O)CN5CCC(CC5)CNC(=O)OC

Canonical_SMILES COC(=O)NCC1CCN(CC1)Cc1cc(Oc2cnc(nc2)N2CCN(CC2)CCC(=O)O)nc(c1)c1cc(Cl)cc(c1)Cl

InChI 1/C31H37Cl2N7O5/c1-44-31(43)36-17-21-2-5-39(6-3-21)20-22-12-27(23-14-24(32)16-25(33)15-23)37-28(13-22)45-26-18-34-30(35-19-26)40-10-8-38(9-11-40)7-4-29(41)42/h12-16,18-19,21H,2-11,17,20H2,1H3,(H,36,43)(H,41,42)/f/h36,41H

InChI_3D 1S/C31H37Cl2N7O5/c1-44-31(43)36-17-21-2-5-39(6-3-21)20-22-12-27(23-14-24(32)16-25(33)15-23)37-28(13-22)45-26-18-34-30(35-19-26)40-10-8-38(9-11-40)7-4-29(41)42/h12-16,18-19,21H,2-11,17,20H2,1H3,(H,36,43)(H,41,42)

AuxInfo 1/1/N:27,18,19,29,20,21,31,24,25,22,23,3,4,1,2,5,30,6,7,28,26,9,8,11,12,10,13,14,16,15,17,44,45,32,33,38,34,37,36,35,39,41,40,43,42/E:(2,3)(5,6)(8,9)(10,11)(14,15)(18,19)(24,25)(32,33)(34,35)(41,42)/F:27,18,19,29,20,21,31,24,25,22,23,3,4,1,2,5,30,6,7,28,26,9,8,11,12,10,13,14,16,15,17,44,45,32,33,38,34,37,36,35,41,39,40,43,42/E:(2,3)(5,6)(8,9)(10,11)(14,15)(18,19)(24,25)(32,33)(34,35)/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1s2;d3s4;d6s7;s1d5;d2s5;s3s8;d4;;;;;;s18;s19;;;s22;s23;s18s19;;s9;s16;s26;s29;s6d15;d7s15;d13s14;s15s22s23;s20s21s28;s24s25s31;s17s30;d16;d17;s16;s10s14;s17s27;s11;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s38;s41;/rC:-1.7394,3.0002,0;-2.6048,1.4962,0;-.8675,.4975,0;.8675,.4975,0;-3.4745,2.9975,0;2.6092,3.5013,0;.8741,3.5039,0;-1.735,2.0001,0;;1.7379,3.0001,0;-2.6047,3.5014,0;-3.4789,1.9924,0;-.8675,1.5027,0;.8675,1.5027,0;1.7441,5.0051,0;1.7362,11.0153,0;1.4227,-7.0581,0;-.8675,-3.5129,0;.8675,-3.5129,0;-.8675,-2.5077,0;.8675,-2.5077,0;2.6096,6.5038,0;.8748,6.5015,0;2.6082,7.5089,0;.8734,7.5066,0;0,-4.0104,0;1.7218,-8.7641,0;0,-1,0;1.7375,10.0153,0;1.1236,-5.3521,0;1.7388,9.0153,0;2.6166,4.5063,0;.8729,4.5039,0;0,2.0104,0;1.7428,6.0051,0;0,-2,0;1.7402,8.0153,0;1.7656,-6.1187,0;.8695,11.5141,0;.4377,-7.2308,0;2.6015,11.5164,0;1.735,2.0001,0;2.0647,-7.8248,0;-2.6048,4.5014,0;-4.3442,1.4911,0;-1.3068,3.2508,0;-2.6025,.9962,0;-1.3001,.2469,0;1.3001,.2469,0;-3.9072,3.2481,0;3.0411,3.2494,0;.4407,3.2546,0;-1.0376,-3.9831,0;-1.36,-3.4266,0;1.36,-3.4266,0;1.0376,-3.9831,0;-1.3597,-2.5955,0;-1.0404,-2.0385,0;1.0404,-2.0385,0;1.3597,-2.5955,0;2.7803,6.0339,0;3.1019,6.5908,0;.3822,6.5872,0;.7052,6.0311,0;3.1006,7.4218,0;2.7804,7.9783,0;.7,7.9756,0;.3813,7.4182,0;-.321,-4.3937,0;2.1915,-8.9356,0;1.2521,-8.5927,0;1.5503,-9.2338,0;.5,-1,0;-.5,-1,0;1.2375,10.0146,0;2.2375,10.0159,0;1.5069,-5.031,0;.7402,-5.6731,0;1.2388,9.0146,0;2.2388,9.0159,0;2.2581,-6.0324,0;2.6009,12.0164,0;

Duplicates CHEMBL5197625_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197625_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197625_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197625_p0.sdf

Formula	C₃₁H₃₇Cl₂N₇O₅
MW	658.58
InChIKey	NKTCQGNRVMEMDD-OOBVWTDRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.4
logP	5.1341
PSA	133.25
MR	182.04
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.12507
PM7_Total_Energy_ev	-7620.03547
PM7_Electronic_Energy_ev	-74052.55679
PM7_Dipole_Debye	4.98936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.659
PM7_LUMO_Energy_ev	-1.167
PM7_COSMO_Area_square_ang	646.35
PM7_COSMO_Volue_cubic_ang	752.19
PM7_Electron_Affinity_ev	1.167
PM7_Ionization_Energy_ev	8.659
PM7_Energy_Gap_ev	7.492
PM7_Global_Hardness_ev	3.746
PM7_Global_Softness_ev	0.2669514148424987
PM7_Chemical_Potential_ev	-4.913
PM7_Electronigativity_ev	4.913
PM7_Back_Donation_Energy_ev	-0.9365
PM7_Electrophilicity_ev	3.2217790977042178
OPENEYE_Name	3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methoxycarbonylamino)methyl]-1-piperidyl]methyl]-2-pyridyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
SMILES	c1c(cc(cc1Cl)Cl)c2cc(cc(n2)Oc3cnc(nc3)N4CCN(CC4)CCC(=O)O)CN5CCC(CC5)CNC(=O)OC
Canonical_SMILES	COC(=O)NCC1CCN(CC1)Cc1cc(Oc2cnc(nc2)N2CCN(CC2)CCC(=O)O)nc(c1)c1cc(Cl)cc(c1)Cl
InChI	1/C31H37Cl2N7O5/c1-44-31(43)36-17-21-2-5-39(6-3-21)20-22-12-27(23-14-24(32)16-25(33)15-23)37-28(13-22)45-26-18-34-30(35-19-26)40-10-8-38(9-11-40)7-4-29(41)42/h12-16,18-19,21H,2-11,17,20H2,1H3,(H,36,43)(H,41,42)/f/h36,41H
InChI_3D	1S/C31H37Cl2N7O5/c1-44-31(43)36-17-21-2-5-39(6-3-21)20-22-12-27(23-14-24(32)16-25(33)15-23)37-28(13-22)45-26-18-34-30(35-19-26)40-10-8-38(9-11-40)7-4-29(41)42/h12-16,18-19,21H,2-11,17,20H2,1H3,(H,36,43)(H,41,42)
AuxInfo	1/1/N:27,18,19,29,20,21,31,24,25,22,23,3,4,1,2,5,30,6,7,28,26,9,8,11,12,10,13,14,16,15,17,44,45,32,33,38,34,37,36,35,39,41,40,43,42/E:(2,3)(5,6)(8,9)(10,11)(14,15)(18,19)(24,25)(32,33)(34,35)(41,42)/F:27,18,19,29,20,21,31,24,25,22,23,3,4,1,2,5,30,6,7,28,26,9,8,11,12,10,13,14,16,15,17,44,45,32,33,38,34,37,36,35,41,39,40,43,42/E:(2,3)(5,6)(8,9)(10,11)(14,15)(18,19)(24,25)(32,33)(34,35)/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1s2;d3s4;d6s7;s1d5;d2s5;s3s8;d4;;;;;;s18;s19;;;s22;s23;s18s19;;s9;s16;s26;s29;s6d15;d7s15;d13s14;s15s22s23;s20s21s28;s24s25s31;s17s30;d16;d17;s16;s10s14;s17s27;s11;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s38;s41;/rC:-1.7394,3.0002,0;-2.6048,1.4962,0;-.8675,.4975,0;.8675,.4975,0;-3.4745,2.9975,0;2.6092,3.5013,0;.8741,3.5039,0;-1.735,2.0001,0;;1.7379,3.0001,0;-2.6047,3.5014,0;-3.4789,1.9924,0;-.8675,1.5027,0;.8675,1.5027,0;1.7441,5.0051,0;1.7362,11.0153,0;1.4227,-7.0581,0;-.8675,-3.5129,0;.8675,-3.5129,0;-.8675,-2.5077,0;.8675,-2.5077,0;2.6096,6.5038,0;.8748,6.5015,0;2.6082,7.5089,0;.8734,7.5066,0;0,-4.0104,0;1.7218,-8.7641,0;0,-1,0;1.7375,10.0153,0;1.1236,-5.3521,0;1.7388,9.0153,0;2.6166,4.5063,0;.8729,4.5039,0;0,2.0104,0;1.7428,6.0051,0;0,-2,0;1.7402,8.0153,0;1.7656,-6.1187,0;.8695,11.5141,0;.4377,-7.2308,0;2.6015,11.5164,0;1.735,2.0001,0;2.0647,-7.8248,0;-2.6048,4.5014,0;-4.3442,1.4911,0;-1.3068,3.2508,0;-2.6025,.9962,0;-1.3001,.2469,0;1.3001,.2469,0;-3.9072,3.2481,0;3.0411,3.2494,0;.4407,3.2546,0;-1.0376,-3.9831,0;-1.36,-3.4266,0;1.36,-3.4266,0;1.0376,-3.9831,0;-1.3597,-2.5955,0;-1.0404,-2.0385,0;1.0404,-2.0385,0;1.3597,-2.5955,0;2.7803,6.0339,0;3.1019,6.5908,0;.3822,6.5872,0;.7052,6.0311,0;3.1006,7.4218,0;2.7804,7.9783,0;.7,7.9756,0;.3813,7.4182,0;-.321,-4.3937,0;2.1915,-8.9356,0;1.2521,-8.5927,0;1.5503,-9.2338,0;.5,-1,0;-.5,-1,0;1.2375,10.0146,0;2.2375,10.0159,0;1.5069,-5.031,0;.7402,-5.6731,0;1.2388,9.0146,0;2.2388,9.0159,0;2.2581,-6.0324,0;2.6009,12.0164,0;
Duplicates	CHEMBL5197625_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197625_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197625_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197625_p0.sdf