CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198545_p0 (2541468)

Formula C₃₇H₄₅ClN₆O₅

MW 689.25

InChIKey LGPFSFYLMIYKOC-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 98

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.43

logP 6.6364

PSA 105.31

MR 195.523

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.23227

PM7_Total_Energy_ev -8009.18666

PM7_Electronic_Energy_ev -96458.7067

PM7_Dipole_Debye 7.53949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.129

PM7_LUMO_Energy_ev -1.737

PM7_COSMO_Area_square_ang 605.69

PM7_COSMO_Volue_cubic_ang 861.59

PM7_Electron_Affinity_ev 1.737

PM7_Ionization_Energy_ev 8.129

PM7_Energy_Gap_ev 6.392

PM7_Global_Hardness_ev 3.196

PM7_Global_Softness_ev 0.31289111389236546

PM7_Chemical_Potential_ev -4.933

PM7_Electronigativity_ev 4.933

PM7_Back_Donation_Energy_ev -0.799

PM7_Electrophilicity_ev 3.8070226846057573

OPENEYE_Name ~{N}-[5-[bis[3-(dimethylamino)propyl]carbamoyl]-1-methyl-pyrrol-3-yl]-3-(1-chloro-2,10-dimethoxy-9-anthryl)-5-methyl-isoxazole-4-carboxamide

SMILES c1ccc2c(c1)c(c3c(c2OC)ccc(c3Cl)OC)c4c(c(on4)C)C(=O)Nc5cc(n(c5)C)C(=O)N(CCCN(C)C)CCCN(C)C

Canonical_SMILES COc1ccc2c(c1Cl)c(c1noc(c1C(=O)Nc1cn(c(c1)C(=O)N(CCCN(C)C)CCCN(C)C)C)C)c1c(c2OC)cccc1

InChI 1/C37H45ClN6O5/c1-23-30(36(45)39-24-21-28(43(6)22-24)37(46)44(19-11-17-41(2)3)20-12-18-42(4)5)34(40-49-23)32-25-13-9-10-14-26(25)35(48-8)27-15-16-29(47-7)33(38)31(27)32/h9-10,13-16,21-22H,11-12,17-20H2,1-8H3,(H,39,45)/f/h39H

InChI_3D 1S/C37H45ClN6O5/c1-23-30(36(45)39-24-21-28(43(6)22-24)37(46)44(19-11-17-41(2)3)20-12-18-42(4)5)34(40-49-23)32-25-13-9-10-14-26(25)35(48-8)27-15-16-29(47-7)33(38)31(27)32/h9-10,13-16,21-22H,11-12,17-20H2,1-8H3,(H,39,45)

AuxInfo 1/1/N:24,26,27,28,29,25,30,31,1,2,32,33,3,4,5,6,36,37,34,35,7,8,21,15,9,10,11,20,16,14,12,13,18,19,17,22,23,49,40,38,42,43,39,41,44,45,47,48,46/E:(2,3,4,5)(11,12)(17,18)(19,20)(41,42)/F:m/E:m/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;d4s9;s5;s11;s9d12;;s7d8;s6;s10d11;s12d16;s13s14;d7;d14;s14;s20;s21;;;;;;;;;;s32;s33;s32;s33;d19;s8s20s25;s15s22;s23s34s35;s26s27s36;s28s29s37;d22;d23;s21s38;s16s30;s17s31;s18;s1;s2;s3;s4;s5;s6;s7;s8;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s40;/rC:3.3925,1.8322,0;3.9825,2.6466,0;3.7974,.9118,0;4.9774,2.5405,0;7.793,.505,0;8.2062,-.4137,0;;1.3133,.9518,0;4.7982,.8138,0;5.3892,1.6274,0;6.7958,.6088,0;6.2041,-.2074,0;5.2017,-.1042,0;3.1698,-1.5161,0;1.0015,0,0;7.6144,-1.2299,0;6.3838,1.523,0;6.6095,-1.1273,0;4.1713,-1.5186,0;-.3065,.9518,0;2.8609,-2.4671,0;2.583,-.7064,0;-1.2577,1.2604,0;1.9089,-2.7734,0;.4993,2.5426,0;-.2161,-3.6299,0;-1.9102,-3.9907,0;-6.0136,2.8036,0;-6.5482,1.1561,0;7.4368,-2.9528,0;6.5609,3.2459,0;-1.5839,-1.3651,0;-3.9029,1.2082,0;-1.7922,-.3871,0;-2.9517,.8996,0;-1.3756,-2.3432,0;-4.8541,1.5169,0;4.4807,-2.4712,0;.5008,1.5426,0;1.5883,-.8097,0;-2.0006,.591,0;-1.1673,-3.3213,0;-5.8053,1.8255,0;2.9908,.2067,0;-1.466,2.2385,0;3.6667,-3.06,0;8.023,-2.1426,0;6.9697,2.3333,0;6.0215,-1.9361,0;2.8953,1.8852,0;3.7792,3.1033,0;3.5041,.5069,0;5.2706,2.9455,0;8.0859,.9102,0;8.7035,-.4648,0;-.2944,-.4041,0;1.789,1.1056,0;1.7558,-2.2974,0;2.062,-3.2494,0;1.4329,-2.9265,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-.0618,-3.1543,0;.2595,-3.7842,0;-.3704,-4.1055,0;-1.5754,-4.3621,0;-2.2449,-3.6193,0;-2.2816,-4.3254,0;-5.5246,2.9077,0;-6.5026,2.6994,0;-6.1178,3.2926,0;-6.8829,1.5275,0;-6.2134,.7846,0;-6.9196,.8213,0;7.0317,-2.6597,0;7.8419,-3.2459,0;7.1437,-3.3579,0;6.1046,3.0415,0;7.0172,3.4504,0;6.3564,3.7022,0;-1.0949,-1.261,0;-2.073,-1.4693,0;-4.0572,.7326,0;-3.7486,1.6838,0;-2.2813,-.4912,0;-1.3032,-.2829,0;-2.7974,1.3752,0;-3.106,.424,0;-.8866,-2.239,0;-1.8646,-2.4474,0;-5.0084,1.0413,0;-4.6998,1.9925,0;1.3844,-1.2663,0;

Duplicates CHEMBL5198545_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198545_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198545_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198545_p0.sdf

Formula	C₃₇H₄₅ClN₆O₅
MW	689.25
InChIKey	LGPFSFYLMIYKOC-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	98
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.43
logP	6.6364
PSA	105.31
MR	195.523
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.23227
PM7_Total_Energy_ev	-8009.18666
PM7_Electronic_Energy_ev	-96458.7067
PM7_Dipole_Debye	7.53949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.129
PM7_LUMO_Energy_ev	-1.737
PM7_COSMO_Area_square_ang	605.69
PM7_COSMO_Volue_cubic_ang	861.59
PM7_Electron_Affinity_ev	1.737
PM7_Ionization_Energy_ev	8.129
PM7_Energy_Gap_ev	6.392
PM7_Global_Hardness_ev	3.196
PM7_Global_Softness_ev	0.31289111389236546
PM7_Chemical_Potential_ev	-4.933
PM7_Electronigativity_ev	4.933
PM7_Back_Donation_Energy_ev	-0.799
PM7_Electrophilicity_ev	3.8070226846057573
OPENEYE_Name	~{N}-[5-[bis[3-(dimethylamino)propyl]carbamoyl]-1-methyl-pyrrol-3-yl]-3-(1-chloro-2,10-dimethoxy-9-anthryl)-5-methyl-isoxazole-4-carboxamide
SMILES	c1ccc2c(c1)c(c3c(c2OC)ccc(c3Cl)OC)c4c(c(on4)C)C(=O)Nc5cc(n(c5)C)C(=O)N(CCCN(C)C)CCCN(C)C
Canonical_SMILES	COc1ccc2c(c1Cl)c(c1noc(c1C(=O)Nc1cn(c(c1)C(=O)N(CCCN(C)C)CCCN(C)C)C)C)c1c(c2OC)cccc1
InChI	1/C37H45ClN6O5/c1-23-30(36(45)39-24-21-28(43(6)22-24)37(46)44(19-11-17-41(2)3)20-12-18-42(4)5)34(40-49-23)32-25-13-9-10-14-26(25)35(48-8)27-15-16-29(47-7)33(38)31(27)32/h9-10,13-16,21-22H,11-12,17-20H2,1-8H3,(H,39,45)/f/h39H
InChI_3D	1S/C37H45ClN6O5/c1-23-30(36(45)39-24-21-28(43(6)22-24)37(46)44(19-11-17-41(2)3)20-12-18-42(4)5)34(40-49-23)32-25-13-9-10-14-26(25)35(48-8)27-15-16-29(47-7)33(38)31(27)32/h9-10,13-16,21-22H,11-12,17-20H2,1-8H3,(H,39,45)
AuxInfo	1/1/N:24,26,27,28,29,25,30,31,1,2,32,33,3,4,5,6,36,37,34,35,7,8,21,15,9,10,11,20,16,14,12,13,18,19,17,22,23,49,40,38,42,43,39,41,44,45,47,48,46/E:(2,3,4,5)(11,12)(17,18)(19,20)(41,42)/F:m/E:m/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;d4s9;s5;s11;s9d12;;s7d8;s6;s10d11;s12d16;s13s14;d7;d14;s14;s20;s21;;;;;;;;;;s32;s33;s32;s33;d19;s8s20s25;s15s22;s23s34s35;s26s27s36;s28s29s37;d22;d23;s21s38;s16s30;s17s31;s18;s1;s2;s3;s4;s5;s6;s7;s8;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s40;/rC:3.3925,1.8322,0;3.9825,2.6466,0;3.7974,.9118,0;4.9774,2.5405,0;7.793,.505,0;8.2062,-.4137,0;;1.3133,.9518,0;4.7982,.8138,0;5.3892,1.6274,0;6.7958,.6088,0;6.2041,-.2074,0;5.2017,-.1042,0;3.1698,-1.5161,0;1.0015,0,0;7.6144,-1.2299,0;6.3838,1.523,0;6.6095,-1.1273,0;4.1713,-1.5186,0;-.3065,.9518,0;2.8609,-2.4671,0;2.583,-.7064,0;-1.2577,1.2604,0;1.9089,-2.7734,0;.4993,2.5426,0;-.2161,-3.6299,0;-1.9102,-3.9907,0;-6.0136,2.8036,0;-6.5482,1.1561,0;7.4368,-2.9528,0;6.5609,3.2459,0;-1.5839,-1.3651,0;-3.9029,1.2082,0;-1.7922,-.3871,0;-2.9517,.8996,0;-1.3756,-2.3432,0;-4.8541,1.5169,0;4.4807,-2.4712,0;.5008,1.5426,0;1.5883,-.8097,0;-2.0006,.591,0;-1.1673,-3.3213,0;-5.8053,1.8255,0;2.9908,.2067,0;-1.466,2.2385,0;3.6667,-3.06,0;8.023,-2.1426,0;6.9697,2.3333,0;6.0215,-1.9361,0;2.8953,1.8852,0;3.7792,3.1033,0;3.5041,.5069,0;5.2706,2.9455,0;8.0859,.9102,0;8.7035,-.4648,0;-.2944,-.4041,0;1.789,1.1056,0;1.7558,-2.2974,0;2.062,-3.2494,0;1.4329,-2.9265,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-.0618,-3.1543,0;.2595,-3.7842,0;-.3704,-4.1055,0;-1.5754,-4.3621,0;-2.2449,-3.6193,0;-2.2816,-4.3254,0;-5.5246,2.9077,0;-6.5026,2.6994,0;-6.1178,3.2926,0;-6.8829,1.5275,0;-6.2134,.7846,0;-6.9196,.8213,0;7.0317,-2.6597,0;7.8419,-3.2459,0;7.1437,-3.3579,0;6.1046,3.0415,0;7.0172,3.4504,0;6.3564,3.7022,0;-1.0949,-1.261,0;-2.073,-1.4693,0;-4.0572,.7326,0;-3.7486,1.6838,0;-2.2813,-.4912,0;-1.3032,-.2829,0;-2.7974,1.3752,0;-3.106,.424,0;-.8866,-2.239,0;-1.8646,-2.4474,0;-5.0084,1.0413,0;-4.6998,1.9925,0;1.3844,-1.2663,0;
Duplicates	CHEMBL5198545_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198545_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198545_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198545_p0.sdf