CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194712_p7 (2537346)

Formula C₃₆H₄₂ClN₈O₂

MW 654.23

InChIKey DNZPBTTVMCIORV-XVDKYFOMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 89

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 94

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 4.04

logP 5.57576

PSA 113.82

MR 199.156

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 203.22702

PM7_Total_Energy_ev -7327.46278

PM7_Electronic_Energy_ev -83186.54344

PM7_Dipole_Debye 20.26432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.986

PM7_LUMO_Energy_ev -3.128

PM7_COSMO_Area_square_ang 624.57

PM7_COSMO_Volue_cubic_ang 797.58

PM7_Electron_Affinity_ev 3.128

PM7_Ionization_Energy_ev 9.986

PM7_Energy_Gap_ev 6.858

PM7_Global_Hardness_ev 3.429

PM7_Global_Softness_ev 0.2916302128900554

PM7_Chemical_Potential_ev -6.557

PM7_Electronigativity_ev 6.557

PM7_Back_Donation_Energy_ev -0.85725

PM7_Electrophilicity_ev 6.2692109944590255

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-methyl-pent-2-enenitrile

SMILES C(#N)C(=CC(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#N)c1nc(OC[C@@H]2CCC[N@H+]2C)nc2c1CCN(C2)c1cccc2c1c(Cl)ccc2

InChI 1/C36H41ClN8O2/c1-24(2)19-26(20-39)35(46)45-18-17-44(21-27(45)12-14-38)34-29-13-16-43(32-11-5-8-25-7-4-10-30(37)33(25)32)22-31(29)40-36(41-34)47-23-28-9-6-15-42(28)3/h4-5,7-8,10-11,19,24,27-28H,6,9,12-13,15-18,21-23H2,1-3H3/p+1/fC36H42ClN8O2/h42H/q+1

InChI_3D 1S/C36H41ClN8O2/c1-24(2)19-26(20-39)35(46)45-18-17-44(21-27(45)12-14-38)34-29-13-16-43(32-11-5-8-25-7-4-10-30(37)33(25)32)22-31(29)40-36(41-34)47-23-28-9-6-15-42(28)3/h4-5,7-8,10-11,19,24,27-28H,6,9,12-13,15-18,21-23H2,1-3H3/p+1/b26-19+/t27-,28-/m0/s1

AuxInfo 1/1/N:31,32,33,4,3,22,6,5,23,8,7,34,20,2,25,24,26,27,17,1,28,21,35,36,9,18,30,29,11,13,14,12,10,15,19,16,47,38,37,39,40,44,41,42,43,45,46/E:(1,2)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;s3;s4;s5s6;d9;;d7s10;d8s10;d11;s11;;;s1w17;s18;s11;s14;;s22;s20;s22;;s26;;s23;s28;;;;s2s30;s29;s17s31s32;t1;t2;s14d16;d15s16;s12s21s24;s15s26s28;s19s27s30;s25s29s33;d19;s16s35;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;s35;s35;s36;s44;/rC:-.8642,5.268,0;4.4426,3.2777,0;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;.0019,6.768,0;.0019,5.768,0;.8679,5.268,0;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;.0005,2.7554,0;.0005,3.7605,0;1.7353,2.7554,0;-3.2488,-.1353,0;1.7353,3.7605,0;.3679,8.134,0;1.7339,7.768,0;-4.0237,-2.7645,0;3.4581,3.4533,0;-1.732,-1.0082,0;.8679,7.268,0;-1.7302,4.768,0;5.4271,3.1022,0;.8679,-1.5035,0;;3.4748,-1.0035,0;.8679,2.2578,0;.8679,4.268,0;-3.6568,-1.0534,0;1.7339,5.768,0;-.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;-.4311,7.018,0;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;-.1696,2.2852,0;-.492,2.8418,0;-.4917,3.6727,0;-.1723,4.2297,0;2.2278,2.8418,0;1.9054,2.2852,0;-2.9558,.2698,0;1.9081,4.2297,0;-.0651,7.884,0;.8009,8.384,0;.1179,8.567,0;1.9839,7.335,0;2.1669,8.018,0;1.4839,8.201,0;-4.5126,-2.6596,0;-3.5348,-2.8693,0;-4.1285,-3.2533,0;3.3704,2.9611,0;3.5459,3.9455,0;-1.9814,-1.4415,0;-1.4827,-.5748,0;1.1179,6.835,0;-3.1813,-1.2081,0;

Duplicates CHEMBL5194712_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194712_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194712_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194712_p7.sdf

Formula	C₃₆H₄₂ClN₈O₂
MW	654.23
InChIKey	DNZPBTTVMCIORV-XVDKYFOMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	89
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	94
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	4.04
logP	5.57576
PSA	113.82
MR	199.156
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	203.22702
PM7_Total_Energy_ev	-7327.46278
PM7_Electronic_Energy_ev	-83186.54344
PM7_Dipole_Debye	20.26432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.986
PM7_LUMO_Energy_ev	-3.128
PM7_COSMO_Area_square_ang	624.57
PM7_COSMO_Volue_cubic_ang	797.58
PM7_Electron_Affinity_ev	3.128
PM7_Ionization_Energy_ev	9.986
PM7_Energy_Gap_ev	6.858
PM7_Global_Hardness_ev	3.429
PM7_Global_Softness_ev	0.2916302128900554
PM7_Chemical_Potential_ev	-6.557
PM7_Electronigativity_ev	6.557
PM7_Back_Donation_Energy_ev	-0.85725
PM7_Electrophilicity_ev	6.2692109944590255
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-methyl-pent-2-enenitrile
SMILES	C(#N)C(=CC(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#N)c1nc(OC[C@@H]2CCC[N@H+]2C)nc2c1CCN(C2)c1cccc2c1c(Cl)ccc2
InChI	1/C36H41ClN8O2/c1-24(2)19-26(20-39)35(46)45-18-17-44(21-27(45)12-14-38)34-29-13-16-43(32-11-5-8-25-7-4-10-30(37)33(25)32)22-31(29)40-36(41-34)47-23-28-9-6-15-42(28)3/h4-5,7-8,10-11,19,24,27-28H,6,9,12-13,15-18,21-23H2,1-3H3/p+1/fC36H42ClN8O2/h42H/q+1
InChI_3D	1S/C36H41ClN8O2/c1-24(2)19-26(20-39)35(46)45-18-17-44(21-27(45)12-14-38)34-29-13-16-43(32-11-5-8-25-7-4-10-30(37)33(25)32)22-31(29)40-36(41-34)47-23-28-9-6-15-42(28)3/h4-5,7-8,10-11,19,24,27-28H,6,9,12-13,15-18,21-23H2,1-3H3/p+1/b26-19+/t27-,28-/m0/s1
AuxInfo	1/1/N:31,32,33,4,3,22,6,5,23,8,7,34,20,2,25,24,26,27,17,1,28,21,35,36,9,18,30,29,11,13,14,12,10,15,19,16,47,38,37,39,40,44,41,42,43,45,46/E:(1,2)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;s3;s4;s5s6;d9;;d7s10;d8s10;d11;s11;;;s1w17;s18;s11;s14;;s22;s20;s22;;s26;;s23;s28;;;;s2s30;s29;s17s31s32;t1;t2;s14d16;d15s16;s12s21s24;s15s26s28;s19s27s30;s25s29s33;d19;s16s35;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;s35;s35;s36;s44;/rC:-.8642,5.268,0;4.4426,3.2777,0;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;.0019,6.768,0;.0019,5.768,0;.8679,5.268,0;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;.0005,2.7554,0;.0005,3.7605,0;1.7353,2.7554,0;-3.2488,-.1353,0;1.7353,3.7605,0;.3679,8.134,0;1.7339,7.768,0;-4.0237,-2.7645,0;3.4581,3.4533,0;-1.732,-1.0082,0;.8679,7.268,0;-1.7302,4.768,0;5.4271,3.1022,0;.8679,-1.5035,0;;3.4748,-1.0035,0;.8679,2.2578,0;.8679,4.268,0;-3.6568,-1.0534,0;1.7339,5.768,0;-.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;-.4311,7.018,0;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;-.1696,2.2852,0;-.492,2.8418,0;-.4917,3.6727,0;-.1723,4.2297,0;2.2278,2.8418,0;1.9054,2.2852,0;-2.9558,.2698,0;1.9081,4.2297,0;-.0651,7.884,0;.8009,8.384,0;.1179,8.567,0;1.9839,7.335,0;2.1669,8.018,0;1.4839,8.201,0;-4.5126,-2.6596,0;-3.5348,-2.8693,0;-4.1285,-3.2533,0;3.3704,2.9611,0;3.5459,3.9455,0;-1.9814,-1.4415,0;-1.4827,-.5748,0;1.1179,6.835,0;-3.1813,-1.2081,0;
Duplicates	CHEMBL5194712_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194712_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194712_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194712_p7.sdf