CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197625_p7 (2540504)

Formula C₃₁H₃₈Cl₂N₇O₅

MW 659.59

InChIKey NKTCQGNRVMEMDD-LSDVTIICNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 84

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.11

logP 5.5625

PSA 135.65

MR 183.965

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.17649

PM7_Total_Energy_ev -7624.82136

PM7_Electronic_Energy_ev -77381.44477

PM7_Dipole_Debye 42.44109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.151

PM7_LUMO_Energy_ev -4.649

PM7_COSMO_Area_square_ang 618.33

PM7_COSMO_Volue_cubic_ang 759.2

PM7_Electron_Affinity_ev 4.649

PM7_Ionization_Energy_ev 9.151

PM7_Energy_Gap_ev 4.502

PM7_Global_Hardness_ev 2.251

PM7_Global_Softness_ev 0.44424700133274103

PM7_Chemical_Potential_ev -6.9

PM7_Electronigativity_ev 6.9

PM7_Back_Donation_Energy_ev -0.56275

PM7_Electrophilicity_ev 10.5752998667259

OPENEYE_Name 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methoxycarbonylamino)methyl]piperidin-1-ium-1-yl]methyl]-2-pyridyl]oxy]pyrimidin-2-yl]piperazin-1-ium-1-yl]propanoate

SMILES c1c(cc(cc1Cl)Cl)c2cc(cc(n2)Oc3cnc(nc3)N4CC[NH+](CC4)CCC(=O)[O-])C[NH+]5CCC(CC5)CNC(=O)OC

Canonical_SMILES COC(=O)NC[C@@H]1CC[N@H+](CC1)Cc1cc(Oc2cnc(nc2)N2CC[N@H+](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)/p+1/fC31H38Cl2N7O5/h36,38-39H/q+1

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)/p+2

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:m/E:m/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+NOOO-OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;s37;/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;4.1523,10.8865,0;-.4388,-7.54,0;-1.6382,-3.3481,0;-.3113,-4.466,0;-.9906,-2.5794,0;.3363,-3.6972,0;2.6096,6.5038,0;.8748,6.5015,0;2.6082,7.5089,0;.8734,7.5066,0;-1.2953,-4.2875,0;.4228,-9.0426,0;0,-1,0;3.5091,10.1208,0;-1.3004,-6.0375,0;2.8658,9.3552,0;2.6166,4.5063,0;.8729,4.5039,0;0,2.0104,0;1.7428,6.0051,0;0,-2.75,0;1.7402,8.0153,0;-1.3034,-7.0375,0;3.8109,11.8264,0;.4287,-7.0426,0;5.137,10.7122,0;1.735,2.0001,0;-.4417,-8.54,0;-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;-2.0712,-3.5981,0;-1.9592,-2.9648,0;.121,-4.7172,0;-.4841,-4.9351,0;-1.4236,-2.3294,0;-.8205,-2.1092,0;.7708,-3.4498,0;.6562,-4.0815,0;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;-1.7878,-4.3738,0;.1715,-9.4749,0;.6741,-8.6103,0;.8551,-9.2938,0;.5,-1,0;-.5,-1,0;3.1263,10.4424,0;3.8919,9.7992,0;-.8004,-6.039,0;-1.8004,-6.036,0;2.483,9.6768,0;3.2487,9.0335,0;-1.7371,-7.2862,0;.4927,-2.6651,0;1.4175,8.3972,0;

Duplicates CHEMBL5197625_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197625_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197625_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197625_p7.sdf

Formula	C₃₁H₃₈Cl₂N₇O₅
MW	659.59
InChIKey	NKTCQGNRVMEMDD-LSDVTIICNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	84
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.11
logP	5.5625
PSA	135.65
MR	183.965
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.17649
PM7_Total_Energy_ev	-7624.82136
PM7_Electronic_Energy_ev	-77381.44477
PM7_Dipole_Debye	42.44109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.151
PM7_LUMO_Energy_ev	-4.649
PM7_COSMO_Area_square_ang	618.33
PM7_COSMO_Volue_cubic_ang	759.2
PM7_Electron_Affinity_ev	4.649
PM7_Ionization_Energy_ev	9.151
PM7_Energy_Gap_ev	4.502
PM7_Global_Hardness_ev	2.251
PM7_Global_Softness_ev	0.44424700133274103
PM7_Chemical_Potential_ev	-6.9
PM7_Electronigativity_ev	6.9
PM7_Back_Donation_Energy_ev	-0.56275
PM7_Electrophilicity_ev	10.5752998667259
OPENEYE_Name	3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methoxycarbonylamino)methyl]piperidin-1-ium-1-yl]methyl]-2-pyridyl]oxy]pyrimidin-2-yl]piperazin-1-ium-1-yl]propanoate
SMILES	c1c(cc(cc1Cl)Cl)c2cc(cc(n2)Oc3cnc(nc3)N4CC[NH+](CC4)CCC(=O)[O-])C[NH+]5CCC(CC5)CNC(=O)OC
Canonical_SMILES	COC(=O)NC[C@@H]1CC[N@H+](CC1)Cc1cc(Oc2cnc(nc2)N2CC[N@H+](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)/p+1/fC31H38Cl2N7O5/h36,38-39H/q+1
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)/p+2
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:m/E:m/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+NOOO-OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;s37;/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;4.1523,10.8865,0;-.4388,-7.54,0;-1.6382,-3.3481,0;-.3113,-4.466,0;-.9906,-2.5794,0;.3363,-3.6972,0;2.6096,6.5038,0;.8748,6.5015,0;2.6082,7.5089,0;.8734,7.5066,0;-1.2953,-4.2875,0;.4228,-9.0426,0;0,-1,0;3.5091,10.1208,0;-1.3004,-6.0375,0;2.8658,9.3552,0;2.6166,4.5063,0;.8729,4.5039,0;0,2.0104,0;1.7428,6.0051,0;0,-2.75,0;1.7402,8.0153,0;-1.3034,-7.0375,0;3.8109,11.8264,0;.4287,-7.0426,0;5.137,10.7122,0;1.735,2.0001,0;-.4417,-8.54,0;-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;-2.0712,-3.5981,0;-1.9592,-2.9648,0;.121,-4.7172,0;-.4841,-4.9351,0;-1.4236,-2.3294,0;-.8205,-2.1092,0;.7708,-3.4498,0;.6562,-4.0815,0;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;-1.7878,-4.3738,0;.1715,-9.4749,0;.6741,-8.6103,0;.8551,-9.2938,0;.5,-1,0;-.5,-1,0;3.1263,10.4424,0;3.8919,9.7992,0;-.8004,-6.039,0;-1.8004,-6.036,0;2.483,9.6768,0;3.2487,9.0335,0;-1.7371,-7.2862,0;.4927,-2.6651,0;1.4175,8.3972,0;
Duplicates	CHEMBL5197625_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197625_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197625_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197625_p7.sdf