CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195054_p0 (2537719)

Formula C₃₄H₄₉N₅O₃

MW 575.79

InChIKey DFVMWDQHZYTBPU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 94

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.97

logP 5.9037

PSA 63.07

MR 174.572

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.42043

PM7_Total_Energy_ev -6653.17912

PM7_Electronic_Energy_ev -72312.41642

PM7_Dipole_Debye 6.24305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.242

PM7_LUMO_Energy_ev -1.27

PM7_COSMO_Area_square_ang 619.55

PM7_COSMO_Volue_cubic_ang 757.48

PM7_Electron_Affinity_ev 1.27

PM7_Ionization_Energy_ev 8.242

PM7_Energy_Gap_ev 6.972

PM7_Global_Hardness_ev 3.486

PM7_Global_Softness_ev 0.2868617326448652

PM7_Chemical_Potential_ev -4.756

PM7_Electronigativity_ev 4.756

PM7_Back_Donation_Energy_ev -0.8715

PM7_Electrophilicity_ev 3.2443396442914514

OPENEYE_Name 2-(diethylamino)ethyl 11-[2-(diethylamino)ethoxy]-10-[2-(diethylamino)ethyl]indolo[3,2-b]quinoline-7-carboxylate

SMILES c1ccc2c(c1)c(c3c(n2)c4cc(ccc4n3CCN(CC)CC)C(=O)OCCN(CC)CC)OCCN(CC)CC

Canonical_SMILES CCN(CCn1c2ccc(cc2c2c1c(OCCN(CC)CC)c1ccccc1n2)C(=O)OCCN(CC)CC)CC

InChI 1/C34H49N5O3/c1-7-36(8-2)19-20-39-30-18-17-26(34(40)42-24-22-38(11-5)12-6)25-28(30)31-32(39)33(41-23-21-37(9-3)10-4)27-15-13-14-16-29(27)35-31/h13-18,25H,7-12,19-24H2,1-6H3

InChI_3D 1S/C34H49N5O3/c1-7-36(8-2)19-20-39-30-18-17-26(34(40)42-24-22-38(11-5)12-6)25-28(30)31-32(39)33(41-23-21-37(9-3)10-4)27-15-13-14-16-29(27)35-31/h13-18,25H,7-12,19-24H2,1-6H3

AuxInfo 1/0/N:17,18,19,20,21,22,24,25,26,27,28,29,1,2,3,5,4,6,30,23,31,32,33,34,7,10,8,9,11,13,12,14,15,16,35,37,38,39,36,40,41,42/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d7;d5s8;s9;s6d9;s12;s8d14;s10;;;;;;;;s17;s18;s19;s20;s21;s22;s23;;;s31;s32;s11d12;s13s14s23;s24s25s30;s26s27s31;s28s29s32;d16;s15s33;s16s34;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;/rC:;.0042,-1.0111,0;.8719,.5038,0;6.9498,.007,0;.8754,-1.5086,0;6.0808,.5048,0;6.0818,-1.5041,0;1.7424,.0018,0;5.2135,-1.0018,0;6.9528,-1.0022,0;1.7418,-1.0055,0;3.4762,-1.004,0;5.2154,.0036,0;3.4792,.0014,0;2.6115,.5047,0;7.8194,-1.5013,0;6.0525,5.2699,0;2.5884,5.2552,0;-1.7174,2.757,0;.0162,5.7561,0;11.2867,-4.4976,0;13.0155,-1.4957,0;4.3332,2.2626,0;5.1886,4.7663,0;3.4566,4.7589,0;-.8512,3.2565,0;.0156,4.7561,0;11.2856,-3.4976,0;12.15,-1.9967,0;4.329,3.2626,0;.8809,3.2556,0;10.418,-1.9985,0;1.7467,2.7552,0;9.5514,-1.4994,0;2.6102,-1.5042,0;4.3407,.5126,0;4.3247,4.2626,0;.0151,3.7561,0;11.2845,-2.4976,0;7.8204,-2.5013,0;2.6124,2.2547,0;8.6848,-1.0004,0;-.4336,.249,0;-.4277,-1.263,0;.8717,1.0038,0;7.382,.2584,0;.8772,-2.0086,0;6.0796,1.0048,0;6.0814,-2.0041,0;5.8006,5.7019,0;6.3043,4.838,0;6.4844,5.5218,0;2.8366,5.6892,0;2.3403,4.8211,0;2.1543,5.5033,0;-1.4677,2.3238,0;-1.9672,3.1901,0;-2.1506,2.5072,0;-.4838,5.7563,0;.5162,5.7558,0;.0164,6.2561,0;10.7867,-4.4981,0;11.7867,-4.4971,0;11.2872,-4.9976,0;13.266,-1.9285,0;12.765,-1.063,0;13.4483,-1.2453,0;3.8332,2.2605,0;4.8332,2.2647,0;4.9368,5.1982,0;5.4404,4.3343,0;3.2084,4.3248,0;3.7047,5.1929,0;-1.1009,3.6897,0;-.6014,2.8234,0;.5156,4.7558,0;-.4844,4.7563,0;11.7856,-3.4971,0;10.7856,-3.4981,0;11.8996,-1.5639,0;12.4005,-2.4294,0;4.829,3.2647,0;3.829,3.2604,0;.6307,2.8227,0;1.1311,3.6885,0;10.6675,-1.5652,0;10.1684,-2.4318,0;1.9969,3.188,0;1.4964,2.3223,0;9.3019,-1.9327,0;9.8009,-1.0662,0;

Duplicates CHEMBL5195054_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195054_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195054_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195054_p0.sdf

Formula	C₃₄H₄₉N₅O₃
MW	575.79
InChIKey	DFVMWDQHZYTBPU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	94
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.97
logP	5.9037
PSA	63.07
MR	174.572
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.42043
PM7_Total_Energy_ev	-6653.17912
PM7_Electronic_Energy_ev	-72312.41642
PM7_Dipole_Debye	6.24305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.242
PM7_LUMO_Energy_ev	-1.27
PM7_COSMO_Area_square_ang	619.55
PM7_COSMO_Volue_cubic_ang	757.48
PM7_Electron_Affinity_ev	1.27
PM7_Ionization_Energy_ev	8.242
PM7_Energy_Gap_ev	6.972
PM7_Global_Hardness_ev	3.486
PM7_Global_Softness_ev	0.2868617326448652
PM7_Chemical_Potential_ev	-4.756
PM7_Electronigativity_ev	4.756
PM7_Back_Donation_Energy_ev	-0.8715
PM7_Electrophilicity_ev	3.2443396442914514
OPENEYE_Name	2-(diethylamino)ethyl 11-[2-(diethylamino)ethoxy]-10-[2-(diethylamino)ethyl]indolo[3,2-b]quinoline-7-carboxylate
SMILES	c1ccc2c(c1)c(c3c(n2)c4cc(ccc4n3CCN(CC)CC)C(=O)OCCN(CC)CC)OCCN(CC)CC
Canonical_SMILES	CCN(CCn1c2ccc(cc2c2c1c(OCCN(CC)CC)c1ccccc1n2)C(=O)OCCN(CC)CC)CC
InChI	1/C34H49N5O3/c1-7-36(8-2)19-20-39-30-18-17-26(34(40)42-24-22-38(11-5)12-6)25-28(30)31-32(39)33(41-23-21-37(9-3)10-4)27-15-13-14-16-29(27)35-31/h13-18,25H,7-12,19-24H2,1-6H3
InChI_3D	1S/C34H49N5O3/c1-7-36(8-2)19-20-39-30-18-17-26(34(40)42-24-22-38(11-5)12-6)25-28(30)31-32(39)33(41-23-21-37(9-3)10-4)27-15-13-14-16-29(27)35-31/h13-18,25H,7-12,19-24H2,1-6H3
AuxInfo	1/0/N:17,18,19,20,21,22,24,25,26,27,28,29,1,2,3,5,4,6,30,23,31,32,33,34,7,10,8,9,11,13,12,14,15,16,35,37,38,39,36,40,41,42/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d7;d5s8;s9;s6d9;s12;s8d14;s10;;;;;;;;s17;s18;s19;s20;s21;s22;s23;;;s31;s32;s11d12;s13s14s23;s24s25s30;s26s27s31;s28s29s32;d16;s15s33;s16s34;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;/rC:;.0042,-1.0111,0;.8719,.5038,0;6.9498,.007,0;.8754,-1.5086,0;6.0808,.5048,0;6.0818,-1.5041,0;1.7424,.0018,0;5.2135,-1.0018,0;6.9528,-1.0022,0;1.7418,-1.0055,0;3.4762,-1.004,0;5.2154,.0036,0;3.4792,.0014,0;2.6115,.5047,0;7.8194,-1.5013,0;6.0525,5.2699,0;2.5884,5.2552,0;-1.7174,2.757,0;.0162,5.7561,0;11.2867,-4.4976,0;13.0155,-1.4957,0;4.3332,2.2626,0;5.1886,4.7663,0;3.4566,4.7589,0;-.8512,3.2565,0;.0156,4.7561,0;11.2856,-3.4976,0;12.15,-1.9967,0;4.329,3.2626,0;.8809,3.2556,0;10.418,-1.9985,0;1.7467,2.7552,0;9.5514,-1.4994,0;2.6102,-1.5042,0;4.3407,.5126,0;4.3247,4.2626,0;.0151,3.7561,0;11.2845,-2.4976,0;7.8204,-2.5013,0;2.6124,2.2547,0;8.6848,-1.0004,0;-.4336,.249,0;-.4277,-1.263,0;.8717,1.0038,0;7.382,.2584,0;.8772,-2.0086,0;6.0796,1.0048,0;6.0814,-2.0041,0;5.8006,5.7019,0;6.3043,4.838,0;6.4844,5.5218,0;2.8366,5.6892,0;2.3403,4.8211,0;2.1543,5.5033,0;-1.4677,2.3238,0;-1.9672,3.1901,0;-2.1506,2.5072,0;-.4838,5.7563,0;.5162,5.7558,0;.0164,6.2561,0;10.7867,-4.4981,0;11.7867,-4.4971,0;11.2872,-4.9976,0;13.266,-1.9285,0;12.765,-1.063,0;13.4483,-1.2453,0;3.8332,2.2605,0;4.8332,2.2647,0;4.9368,5.1982,0;5.4404,4.3343,0;3.2084,4.3248,0;3.7047,5.1929,0;-1.1009,3.6897,0;-.6014,2.8234,0;.5156,4.7558,0;-.4844,4.7563,0;11.7856,-3.4971,0;10.7856,-3.4981,0;11.8996,-1.5639,0;12.4005,-2.4294,0;4.829,3.2647,0;3.829,3.2604,0;.6307,2.8227,0;1.1311,3.6885,0;10.6675,-1.5652,0;10.1684,-2.4318,0;1.9969,3.188,0;1.4964,2.3223,0;9.3019,-1.9327,0;9.8009,-1.0662,0;
Duplicates	CHEMBL5195054_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195054_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195054_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195054_p0.sdf