CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197083_p0 (2539934)

Formula C₄₁H₄₆N₆O₄

MW 686.85

InChIKey HGTOCBYTVRDOBL-UBYUDQPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 51

Number_Rings 6

Number_Bonds 102

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 6.59

logP 7.7581

PSA 96.08

MR 204.045

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.32746

PM7_Total_Energy_ev -7951.82052

PM7_Electronic_Energy_ev -99653.61116

PM7_Dipole_Debye 3.09679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.221

PM7_LUMO_Energy_ev -1.78

PM7_COSMO_Area_square_ang 612.11

PM7_COSMO_Volue_cubic_ang 879.87

PM7_Electron_Affinity_ev 1.78

PM7_Ionization_Energy_ev 8.221

PM7_Energy_Gap_ev 6.441

PM7_Global_Hardness_ev 3.2205

PM7_Global_Softness_ev 0.3105107902499612

PM7_Chemical_Potential_ev -5.0005

PM7_Electronigativity_ev 5.0005

PM7_Back_Donation_Energy_ev -0.805125

PM7_Electrophilicity_ev 3.8821611939139884

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

SMILES c1ccc(cc1)Oc2c3ccccc3c(c4c2cccc4)c5c(c(on5)C)C(=O)Nc6cc(n(c6)C)C(=O)N(CCCN(C)C)CCCN(C)C

Canonical_SMILES CN(CCCN(C(=O)c1cc(cn1C)NC(=O)c1c(C)onc1c1c2ccccc2c(c2c1cccc2)Oc1ccccc1)CCCN(C)C)C

InChI 1/C41H46N6O4/c1-28-36(40(48)42-29-26-35(46(6)27-29)41(49)47(24-14-22-44(2)3)25-15-23-45(4)5)38(43-51-28)37-31-18-10-12-20-33(31)39(34-21-13-11-19-32(34)37)50-30-16-8-7-9-17-30/h7-13,16-21,26-27H,14-15,22-25H2,1-6H3,(H,42,48)/f/h42H

InChI_3D 1S/C41H46N6O4/c1-28-36(40(48)42-29-26-35(46(6)27-29)41(49)47(24-14-22-44(2)3)25-15-23-45(4)5)38(43-51-28)37-31-18-10-12-20-33(31)39(34-21-13-11-19-32(34)37)50-30-16-8-7-9-17-30/h7-13,16-21,26-27H,14-15,22-25H2,1-6H3,(H,42,48)

AuxInfo 1/1/N:30,32,33,34,35,31,1,6,7,2,3,4,5,36,37,12,13,8,9,10,11,40,41,38,39,14,15,27,22,23,16,17,18,19,26,21,20,25,24,28,29,44,42,46,47,43,45,48,49,51,50/E:(2,3,4,5)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(31,32)(33,34)(44,45)/F:m/E:m/rA:97nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2;d3;s4;d5;s6;d7;;;d8;s9;d10s16;s11s17;s16d17;;s14d15;d12s13;s18d19;s20s21;d14;d21;s21;s26;s27;;;;;;;;s36;s37;s36;s37;d25;s15s26s31;s22s28;s29s38s39;s32s33s40;s34s35s41;d28;d29;s27s42;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s44;/rC:11.5885,1.9504,0;3.8293,1.2232,0;8.048,-1.8438,0;4.4206,2.0366,0;8.6405,-1.0282,0;11.005,1.1383,0;11.1823,2.8642,0;4.2385,.3102,0;7.0465,-1.7358,0;5.4212,1.9369,0;8.2316,-.1046,0;10.005,1.2411,0;10.1824,2.967,0;;1.3133,.9518,0;5.2342,.2017,0;6.6387,-.8199,0;5.8246,1.0158,0;7.2313,-.0043,0;5.6418,-.7115,0;3.6099,-2.1234,0;1.0015,0,0;9.5887,2.1559,0;6.8225,.9167,0;4.6114,-2.1259,0;-.3065,.9518,0;3.301,-3.0744,0;2.583,-.7064,0;-1.2577,1.2604,0;1.635,-3.6103,0;.4993,2.5426,0;-.2161,-3.6299,0;-1.9102,-3.9907,0;-6.0136,2.8036,0;-6.5482,1.1561,0;-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;4.9208,-3.0785,0;.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;4.1068,-3.6673,0;7.8478,2.3348,0;12.0859,1.8993,0;3.332,1.275,0;8.2508,-2.3009,0;4.2161,2.4928,0;9.1377,-1.081,0;11.21,.6823,0;11.4759,3.269,0;3.9443,-.0941,0;6.752,-2.1399,0;5.7153,2.3413,0;8.5249,.3003,0;9.7133,.835,0;9.9793,3.4239,0;-.2944,-.4041,0;1.789,1.1056,0;1.4819,-3.1344,0;1.7882,-4.0863,0;1.1591,-3.7635,0;-.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;-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 CHEMBL5197083_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197083_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197083_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197083_p0.sdf

Formula	C₄₁H₄₆N₆O₄
MW	686.85
InChIKey	HGTOCBYTVRDOBL-UBYUDQPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	51
Number_Rings	6
Number_Bonds	102
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	6.59
logP	7.7581
PSA	96.08
MR	204.045
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.32746
PM7_Total_Energy_ev	-7951.82052
PM7_Electronic_Energy_ev	-99653.61116
PM7_Dipole_Debye	3.09679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.221
PM7_LUMO_Energy_ev	-1.78
PM7_COSMO_Area_square_ang	612.11
PM7_COSMO_Volue_cubic_ang	879.87
PM7_Electron_Affinity_ev	1.78
PM7_Ionization_Energy_ev	8.221
PM7_Energy_Gap_ev	6.441
PM7_Global_Hardness_ev	3.2205
PM7_Global_Softness_ev	0.3105107902499612
PM7_Chemical_Potential_ev	-5.0005
PM7_Electronigativity_ev	5.0005
PM7_Back_Donation_Energy_ev	-0.805125
PM7_Electrophilicity_ev	3.8821611939139884
OPENEYE_Name	~{N}-[5-[bis[3-(dimethylamino)propyl]carbamoyl]-1-methyl-pyrrol-3-yl]-5-methyl-3-(10-phenoxy-9-anthryl)isoxazole-4-carboxamide
SMILES	c1ccc(cc1)Oc2c3ccccc3c(c4c2cccc4)c5c(c(on5)C)C(=O)Nc6cc(n(c6)C)C(=O)N(CCCN(C)C)CCCN(C)C
Canonical_SMILES	CN(CCCN(C(=O)c1cc(cn1C)NC(=O)c1c(C)onc1c1c2ccccc2c(c2c1cccc2)Oc1ccccc1)CCCN(C)C)C
InChI	1/C41H46N6O4/c1-28-36(40(48)42-29-26-35(46(6)27-29)41(49)47(24-14-22-44(2)3)25-15-23-45(4)5)38(43-51-28)37-31-18-10-12-20-33(31)39(34-21-13-11-19-32(34)37)50-30-16-8-7-9-17-30/h7-13,16-21,26-27H,14-15,22-25H2,1-6H3,(H,42,48)/f/h42H
InChI_3D	1S/C41H46N6O4/c1-28-36(40(48)42-29-26-35(46(6)27-29)41(49)47(24-14-22-44(2)3)25-15-23-45(4)5)38(43-51-28)37-31-18-10-12-20-33(31)39(34-21-13-11-19-32(34)37)50-30-16-8-7-9-17-30/h7-13,16-21,26-27H,14-15,22-25H2,1-6H3,(H,42,48)
AuxInfo	1/1/N:30,32,33,34,35,31,1,6,7,2,3,4,5,36,37,12,13,8,9,10,11,40,41,38,39,14,15,27,22,23,16,17,18,19,26,21,20,25,24,28,29,44,42,46,47,43,45,48,49,51,50/E:(2,3,4,5)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(31,32)(33,34)(44,45)/F:m/E:m/rA:97nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2;d3;s4;d5;s6;d7;;;d8;s9;d10s16;s11s17;s16d17;;s14d15;d12s13;s18d19;s20s21;d14;d21;s21;s26;s27;;;;;;;;s36;s37;s36;s37;d25;s15s26s31;s22s28;s29s38s39;s32s33s40;s34s35s41;d28;d29;s27s42;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s44;/rC:11.5885,1.9504,0;3.8293,1.2232,0;8.048,-1.8438,0;4.4206,2.0366,0;8.6405,-1.0282,0;11.005,1.1383,0;11.1823,2.8642,0;4.2385,.3102,0;7.0465,-1.7358,0;5.4212,1.9369,0;8.2316,-.1046,0;10.005,1.2411,0;10.1824,2.967,0;;1.3133,.9518,0;5.2342,.2017,0;6.6387,-.8199,0;5.8246,1.0158,0;7.2313,-.0043,0;5.6418,-.7115,0;3.6099,-2.1234,0;1.0015,0,0;9.5887,2.1559,0;6.8225,.9167,0;4.6114,-2.1259,0;-.3065,.9518,0;3.301,-3.0744,0;2.583,-.7064,0;-1.2577,1.2604,0;1.635,-3.6103,0;.4993,2.5426,0;-.2161,-3.6299,0;-1.9102,-3.9907,0;-6.0136,2.8036,0;-6.5482,1.1561,0;-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;4.9208,-3.0785,0;.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;4.1068,-3.6673,0;7.8478,2.3348,0;12.0859,1.8993,0;3.332,1.275,0;8.2508,-2.3009,0;4.2161,2.4928,0;9.1377,-1.081,0;11.21,.6823,0;11.4759,3.269,0;3.9443,-.0941,0;6.752,-2.1399,0;5.7153,2.3413,0;8.5249,.3003,0;9.7133,.835,0;9.9793,3.4239,0;-.2944,-.4041,0;1.789,1.1056,0;1.4819,-3.1344,0;1.7882,-4.0863,0;1.1591,-3.7635,0;-.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;-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	CHEMBL5197083_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197083_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197083_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197083_p0.sdf