CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185805_p7 (2527606)

Formula C₃₇H₄₄ClN₈O₂

MW 668.26

InChIKey UMJDNEMDMYIUFH-KTNRXBGUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 92

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 97

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.53

logP 5.96586

PSA 113.82

MR 203.703

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 199.11649

PM7_Total_Energy_ev -7477.36646

PM7_Electronic_Energy_ev -86295.39876

PM7_Dipole_Debye 20.394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.988

PM7_LUMO_Energy_ev -3.125

PM7_COSMO_Area_square_ang 635.32

PM7_COSMO_Volue_cubic_ang 820.85

PM7_Electron_Affinity_ev 3.125

PM7_Ionization_Energy_ev 9.988

PM7_Energy_Gap_ev 6.863

PM7_Global_Hardness_ev 3.4315

PM7_Global_Softness_ev 0.29141774734081305

PM7_Chemical_Potential_ev -6.5565

PM7_Electronigativity_ev 6.5565

PM7_Back_Donation_Energy_ev -0.857875

PM7_Electrophilicity_ev 6.263688219437563

OPENEYE_Name (~{E})-2-[(2~{S})-4-[(7~{R})-7-(8-chloro-1-naphthyl)-2-[[(1~{R},2~{S})-1-methylpyrrolidin-1-ium-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carbonyl]-4,4-dimethyl-pent-2-enenitrile

SMILES C(#N)C(=CC(C)(C)C)C(=O)N1CCN(CC1CC#N)c2c3c(nc(n2)OCC4CCC[NH+]4C)CN(CC3)c5cccc6c5c(ccc6)Cl

Canonical_SMILES N#CC[C@H]1CN(CCN1C(=O)/C(=C/C(C)(C)C)/C#N)c1nc(OC[C@@H]2CCC[N@H+]2C)nc2c1CCN(C2)c1cccc2c1c(Cl)ccc2

InChI 1/C37H43ClN8O2/c1-37(2,3)20-26(21-40)35(47)46-19-18-45(22-27(46)13-15-39)34-29-14-17-44(32-12-6-9-25-8-5-11-30(38)33(25)32)23-31(29)41-36(42-34)48-24-28-10-7-16-43(28)4/h5-6,8-9,11-12,20,27-28H,7,10,13-14,16-19,22-24H2,1-4H3/p+1/fC37H44ClN8O2/h43H/q+1

InChI_3D 1S/C37H43ClN8O2/c1-37(2,3)20-26(21-40)35(47)46-19-18-45(22-27(46)13-15-39)34-29-14-17-44(32-12-6-9-25-8-5-11-30(38)33(25)32)23-31(29)41-36(42-34)48-24-28-10-7-16-43(28)4/h5-6,8-9,11-12,20,27-28H,7,10,13-14,16-19,22-24H2,1-4H3/p+1/b26-20+/t27-,28-/m0/s1

AuxInfo 1/1/N:31,32,33,34,4,3,22,6,5,23,8,7,35,20,2,25,24,26,27,17,1,28,21,36,9,18,30,29,11,13,14,12,10,15,19,16,37,48,39,38,40,41,45,42,43,44,46,47/E:(1,2,3)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;s3;s4;s5s6;d9;;d7s10;d8s10;d11;s11;;;s1w17;s18;s11;s14;;s22;s20;s22;;s26;;s23;s28;;;;;s2s30;s29;s17s31s32s33;t1;t2;s14d16;d15s16;s12s21s24;s15s26s28;s19s27s30;s25s29s34;d19;s16s36;s13;s3;s4;s5;s6;s7;s8;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s45;/rC:.0019,6.018,0;4.4426,2.5277,0;5.8668,-3.3872,0;7.6027,-.377,0;6.732,-2.8845,0;7.601,-1.3819,0;4.9959,-2.8842,0;6.7311,.1248,0;6.7356,-1.8829,0;5.864,-1.3811,0;1.7358,0,0;4.9902,-1.8787,0;5.858,-.3782,0;1.7371,-1.0057,0;.8679,.5078,0;0,-1.0057,0;-.8642,4.518,0;.0019,5.018,0;.8679,4.518,0;2.6012,.5067,0;2.6038,-1.5046,0;-4.8621,.0317,0;-3.995,.5328,0;3.4735,.0022,0;-4.6513,-.9457,0;.0005,2.0054,0;.0005,3.0105,0;1.7353,2.0054,0;-3.2488,-.1353,0;1.7353,3.0105,0;-2.2302,4.152,0;-1.2302,5.884,0;-2.5962,5.518,0;-4.0237,-2.7645,0;3.4581,2.7033,0;-1.732,-1.0082,0;-1.7302,5.018,0;.0019,7.018,0;5.4271,2.3522,0;.8679,-1.5035,0;;3.4748,-1.0035,0;.8679,1.5078,0;.8679,3.518,0;-3.6568,-1.0534,0;1.7339,5.018,0;-.8653,-1.5069,0;4.9907,.1195,0;5.8675,-3.8872,0;8.0358,-.1271,0;7.1649,-3.1347,0;8.034,-1.632,0;4.5636,-3.1354,0;6.7311,.6248,0;-.8642,4.018,0;2.2783,.8885,0;2.922,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;-5.0661,.4883,0;-5.3373,-.1238,0;-3.6241,.8681,0;-4.2894,.937,0;3.6445,.472,0;3.966,-.0843,0;-5.1485,-.9985,0;-4.6519,-1.4457,0;-.1696,1.5352,0;-.492,2.0918,0;-.4917,2.9227,0;-.1723,3.4797,0;2.2278,2.0918,0;1.9054,1.5352,0;-2.9558,.2698,0;1.9081,3.4797,0;-1.7972,3.902,0;-2.6632,4.402,0;-2.4802,3.719,0;-1.6632,6.134,0;-.7972,5.634,0;-.9802,6.317,0;-2.8462,5.085,0;-2.3462,5.951,0;-3.0292,5.768,0;-4.5126,-2.6596,0;-3.5348,-2.8693,0;-4.1285,-3.2533,0;3.3704,2.2111,0;3.5459,3.1955,0;-1.9814,-1.4415,0;-1.4827,-.5748,0;-3.1813,-1.2081,0;

Duplicates CHEMBL5185805_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185805_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185805_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185805_p7.sdf

Formula	C₃₇H₄₄ClN₈O₂
MW	668.26
InChIKey	UMJDNEMDMYIUFH-KTNRXBGUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	92
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	97
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.53
logP	5.96586
PSA	113.82
MR	203.703
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	199.11649
PM7_Total_Energy_ev	-7477.36646
PM7_Electronic_Energy_ev	-86295.39876
PM7_Dipole_Debye	20.394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.988
PM7_LUMO_Energy_ev	-3.125
PM7_COSMO_Area_square_ang	635.32
PM7_COSMO_Volue_cubic_ang	820.85
PM7_Electron_Affinity_ev	3.125
PM7_Ionization_Energy_ev	9.988
PM7_Energy_Gap_ev	6.863
PM7_Global_Hardness_ev	3.4315
PM7_Global_Softness_ev	0.29141774734081305
PM7_Chemical_Potential_ev	-6.5565
PM7_Electronigativity_ev	6.5565
PM7_Back_Donation_Energy_ev	-0.857875
PM7_Electrophilicity_ev	6.263688219437563
OPENEYE_Name	(~{E})-2-[(2~{S})-4-[(7~{R})-7-(8-chloro-1-naphthyl)-2-[[(1~{R},2~{S})-1-methylpyrrolidin-1-ium-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carbonyl]-4,4-dimethyl-pent-2-enenitrile
SMILES	C(#N)C(=CC(C)(C)C)C(=O)N1CCN(CC1CC#N)c2c3c(nc(n2)OCC4CCC[NH+]4C)CN(CC3)c5cccc6c5c(ccc6)Cl
Canonical_SMILES	N#CC[C@H]1CN(CCN1C(=O)/C(=C/C(C)(C)C)/C#N)c1nc(OC[C@@H]2CCC[N@H+]2C)nc2c1CCN(C2)c1cccc2c1c(Cl)ccc2
InChI	1/C37H43ClN8O2/c1-37(2,3)20-26(21-40)35(47)46-19-18-45(22-27(46)13-15-39)34-29-14-17-44(32-12-6-9-25-8-5-11-30(38)33(25)32)23-31(29)41-36(42-34)48-24-28-10-7-16-43(28)4/h5-6,8-9,11-12,20,27-28H,7,10,13-14,16-19,22-24H2,1-4H3/p+1/fC37H44ClN8O2/h43H/q+1
InChI_3D	1S/C37H43ClN8O2/c1-37(2,3)20-26(21-40)35(47)46-19-18-45(22-27(46)13-15-39)34-29-14-17-44(32-12-6-9-25-8-5-11-30(38)33(25)32)23-31(29)41-36(42-34)48-24-28-10-7-16-43(28)4/h5-6,8-9,11-12,20,27-28H,7,10,13-14,16-19,22-24H2,1-4H3/p+1/b26-20+/t27-,28-/m0/s1
AuxInfo	1/1/N:31,32,33,34,4,3,22,6,5,23,8,7,35,20,2,25,24,26,27,17,1,28,21,36,9,18,30,29,11,13,14,12,10,15,19,16,37,48,39,38,40,41,45,42,43,44,46,47/E:(1,2,3)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;s3;s4;s5s6;d9;;d7s10;d8s10;d11;s11;;;s1w17;s18;s11;s14;;s22;s20;s22;;s26;;s23;s28;;;;;s2s30;s29;s17s31s32s33;t1;t2;s14d16;d15s16;s12s21s24;s15s26s28;s19s27s30;s25s29s34;d19;s16s36;s13;s3;s4;s5;s6;s7;s8;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s45;/rC:.0019,6.018,0;4.4426,2.5277,0;5.8668,-3.3872,0;7.6027,-.377,0;6.732,-2.8845,0;7.601,-1.3819,0;4.9959,-2.8842,0;6.7311,.1248,0;6.7356,-1.8829,0;5.864,-1.3811,0;1.7358,0,0;4.9902,-1.8787,0;5.858,-.3782,0;1.7371,-1.0057,0;.8679,.5078,0;0,-1.0057,0;-.8642,4.518,0;.0019,5.018,0;.8679,4.518,0;2.6012,.5067,0;2.6038,-1.5046,0;-4.8621,.0317,0;-3.995,.5328,0;3.4735,.0022,0;-4.6513,-.9457,0;.0005,2.0054,0;.0005,3.0105,0;1.7353,2.0054,0;-3.2488,-.1353,0;1.7353,3.0105,0;-2.2302,4.152,0;-1.2302,5.884,0;-2.5962,5.518,0;-4.0237,-2.7645,0;3.4581,2.7033,0;-1.732,-1.0082,0;-1.7302,5.018,0;.0019,7.018,0;5.4271,2.3522,0;.8679,-1.5035,0;;3.4748,-1.0035,0;.8679,1.5078,0;.8679,3.518,0;-3.6568,-1.0534,0;1.7339,5.018,0;-.8653,-1.5069,0;4.9907,.1195,0;5.8675,-3.8872,0;8.0358,-.1271,0;7.1649,-3.1347,0;8.034,-1.632,0;4.5636,-3.1354,0;6.7311,.6248,0;-.8642,4.018,0;2.2783,.8885,0;2.922,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;-5.0661,.4883,0;-5.3373,-.1238,0;-3.6241,.8681,0;-4.2894,.937,0;3.6445,.472,0;3.966,-.0843,0;-5.1485,-.9985,0;-4.6519,-1.4457,0;-.1696,1.5352,0;-.492,2.0918,0;-.4917,2.9227,0;-.1723,3.4797,0;2.2278,2.0918,0;1.9054,1.5352,0;-2.9558,.2698,0;1.9081,3.4797,0;-1.7972,3.902,0;-2.6632,4.402,0;-2.4802,3.719,0;-1.6632,6.134,0;-.7972,5.634,0;-.9802,6.317,0;-2.8462,5.085,0;-2.3462,5.951,0;-3.0292,5.768,0;-4.5126,-2.6596,0;-3.5348,-2.8693,0;-4.1285,-3.2533,0;3.3704,2.2111,0;3.5459,3.1955,0;-1.9814,-1.4415,0;-1.4827,-.5748,0;-3.1813,-1.2081,0;
Duplicates	CHEMBL5185805_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185805_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185805_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185805_p7.sdf