CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194485_p0 (2537098)

Formula C₄₃H₅₁N₇O₂

MW 697.92

InChIKey RELIEUZMVWCZCB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 52

Number_Rings 8

Number_Bonds 110

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.63

logP 6.5302

PSA 65.17

MR 228.056

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.43679

PM7_Total_Energy_ev -7861.31176

PM7_Electronic_Energy_ev -92970.69552

PM7_Dipole_Debye 4.82915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.44

PM7_LUMO_Energy_ev -0.364

PM7_COSMO_Area_square_ang 721.35

PM7_COSMO_Volue_cubic_ang 878.24

PM7_Electron_Affinity_ev 0.364

PM7_Ionization_Energy_ev 7.44

PM7_Energy_Gap_ev 7.076

PM7_Global_Hardness_ev 3.538

PM7_Global_Softness_ev 0.2826455624646693

PM7_Chemical_Potential_ev -3.902

PM7_Electronigativity_ev 3.902

PM7_Back_Donation_Energy_ev -0.8845

PM7_Electrophilicity_ev 2.1517247032221594

OPENEYE_Name 2-[2-[2-(9-ethylcarbazol-3-yl)-4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]imidazol-1-yl]ethoxy]ethanol

SMILES c1ccc2c(c1)c3cc(ccc3n2CC)c4nc(c(n4CCOCCO)c5ccc(cc5)N6CCN(CC6)C)c7ccc(cc7)N8CCN(CC8)C

Canonical_SMILES OCCOCCn1c(c2ccc(cc2)N2CCN(CC2)C)c(nc1c1ccc2c(c1)c1ccccc1n2CC)c1ccc(cc1)N1CCN(CC1)C

InChI 1/C43H51N7O2/c1-4-49-39-8-6-5-7-37(39)38-31-34(13-18-40(38)49)43-44-41(32-9-14-35(15-10-32)47-23-19-45(2)20-24-47)42(50(43)27-29-52-30-28-51)33-11-16-36(17-12-33)48-25-21-46(3)22-26-48/h5-18,31,51H,4,19-30H2,1-3H3

InChI_3D 1S/C43H51N7O2/c1-4-49-39-8-6-5-7-37(39)38-31-34(13-18-40(38)49)43-44-41(32-9-14-35(15-10-32)47-23-19-45(2)20-24-47)42(50(43)27-29-52-30-28-51)33-11-16-36(17-12-33)48-25-21-46(3)22-26-48/h5-18,31,51H,4,19-30H2,1-3H3

AuxInfo 1/0/N:36,37,38,39,1,2,3,9,5,6,7,8,4,11,12,13,14,10,32,33,34,35,28,29,30,31,40,42,41,43,15,18,19,20,23,24,16,17,21,22,25,26,27,44,49,50,47,48,45,46,51,52/E:(9,10)(11,12)(14,15)(16,17)(19,20)(21,22)(23,24)(25,26)/rA:103nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2;d4;d5;s6;d7;s8;;d3;s15s16;s5d6;s7d8;s4d15;d9s16;s10d17;s11d12;s13d14;s18;s19d25;s20;;;;;s28;s29;s30;s31;;;;s36;;s40;;s42;s25d27;s21s22s39;s26s27s40;s23s28s29;s24s30s31;s32s33s37;s34s35s38;s42;s41s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s51;/rC:.3065,-.9587,0;;1.2916,-1.175,0;4.9434,-.0258,0;7.0085,-5.378,0;5.2814,-5.5434,0;8.33,-2.041,0;7.9508,-3.7341,0;.6786,.7423,0;4.2719,.7349,0;7.1043,-6.3786,0;5.3772,-6.544,0;9.3109,-2.2608,0;8.9316,-3.9538,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;6.0975,-4.9654,0;7.6549,-2.7788,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;6.2892,-6.9667,0;9.6167,-3.2183,0;5.9307,-3.2234,0;6.6791,-2.5602,0;5.2851,-1.7356,0;7.2954,-8.3748,0;5.5685,-8.5402,0;11.2677,-2.6992,0;10.8885,-4.3921,0;7.3912,-9.3753,0;5.6643,-9.5407,0;12.2485,-2.919,0;11.8692,-4.6118,0;2.4638,3.122,0;6.6715,-10.9586,0;13.5299,-4.0949,0;2.4652,2.122,0;6.7955,-.7809,0;7.306,.079,0;8.8373,2.6588,0;8.3269,1.7989,0;5.0688,-2.7136,0;2.4666,1.122,0;6.2851,-1.6408,0;6.3845,-7.9621,0;10.5925,-3.4369,0;6.5762,-9.9632,0;12.5541,-3.8763,0;9.3477,3.5187,0;7.8164,.939,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;7.4153,-5.0872,0;4.8268,-5.3351,0;8.1801,-1.564,0;7.6116,-4.1014,0;.527,1.2188,0;4.4295,1.2094,0;7.5598,-6.5848,0;4.9692,-6.8329,0;9.6485,-1.8919,0;9.0795,-4.4314,0;3.4721,-1.6603,0;7.42,-7.8905,0;7.7939,-8.4138,0;5.0865,-8.6731,0;5.3543,-8.0884,0;10.8461,-2.4304,0;11.4596,-2.2376,0;10.8651,-4.8915,0;10.3925,-4.4553,0;7.8729,-9.241,0;7.608,-9.8259,0;5.537,-10.0242,0;5.166,-9.5002,0;12.2705,-2.4194,0;12.7441,-2.8529,0;12.2893,-4.883,0;11.676,-5.0729,0;1.9638,3.1213,0;2.9638,3.1227,0;2.4632,3.622,0;7.1692,-10.911,0;6.1738,-11.0063,0;6.7192,-11.4563,0;13.6392,-3.607,0;13.4206,-4.5828,0;14.0178,-4.2042,0;2.9652,2.1227,0;1.9652,2.1213,0;6.3656,-.5257,0;7.2255,-1.0361,0;7.7359,-.1762,0;6.876,.3343,0;9.2672,2.4036,0;8.4073,2.914,0;7.8969,2.0541,0;8.7568,1.5437,0;9.8477,3.5127,0;

Duplicates CHEMBL5194485_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194485_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194485_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194485_p0.sdf

Formula	C₄₃H₅₁N₇O₂
MW	697.92
InChIKey	RELIEUZMVWCZCB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	52
Number_Rings	8
Number_Bonds	110
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.63
logP	6.5302
PSA	65.17
MR	228.056
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.43679
PM7_Total_Energy_ev	-7861.31176
PM7_Electronic_Energy_ev	-92970.69552
PM7_Dipole_Debye	4.82915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.44
PM7_LUMO_Energy_ev	-0.364
PM7_COSMO_Area_square_ang	721.35
PM7_COSMO_Volue_cubic_ang	878.24
PM7_Electron_Affinity_ev	0.364
PM7_Ionization_Energy_ev	7.44
PM7_Energy_Gap_ev	7.076
PM7_Global_Hardness_ev	3.538
PM7_Global_Softness_ev	0.2826455624646693
PM7_Chemical_Potential_ev	-3.902
PM7_Electronigativity_ev	3.902
PM7_Back_Donation_Energy_ev	-0.8845
PM7_Electrophilicity_ev	2.1517247032221594
OPENEYE_Name	2-[2-[2-(9-ethylcarbazol-3-yl)-4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]imidazol-1-yl]ethoxy]ethanol
SMILES	c1ccc2c(c1)c3cc(ccc3n2CC)c4nc(c(n4CCOCCO)c5ccc(cc5)N6CCN(CC6)C)c7ccc(cc7)N8CCN(CC8)C
Canonical_SMILES	OCCOCCn1c(c2ccc(cc2)N2CCN(CC2)C)c(nc1c1ccc2c(c1)c1ccccc1n2CC)c1ccc(cc1)N1CCN(CC1)C
InChI	1/C43H51N7O2/c1-4-49-39-8-6-5-7-37(39)38-31-34(13-18-40(38)49)43-44-41(32-9-14-35(15-10-32)47-23-19-45(2)20-24-47)42(50(43)27-29-52-30-28-51)33-11-16-36(17-12-33)48-25-21-46(3)22-26-48/h5-18,31,51H,4,19-30H2,1-3H3
InChI_3D	1S/C43H51N7O2/c1-4-49-39-8-6-5-7-37(39)38-31-34(13-18-40(38)49)43-44-41(32-9-14-35(15-10-32)47-23-19-45(2)20-24-47)42(50(43)27-29-52-30-28-51)33-11-16-36(17-12-33)48-25-21-46(3)22-26-48/h5-18,31,51H,4,19-30H2,1-3H3
AuxInfo	1/0/N:36,37,38,39,1,2,3,9,5,6,7,8,4,11,12,13,14,10,32,33,34,35,28,29,30,31,40,42,41,43,15,18,19,20,23,24,16,17,21,22,25,26,27,44,49,50,47,48,45,46,51,52/E:(9,10)(11,12)(14,15)(16,17)(19,20)(21,22)(23,24)(25,26)/rA:103nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2;d4;d5;s6;d7;s8;;d3;s15s16;s5d6;s7d8;s4d15;d9s16;s10d17;s11d12;s13d14;s18;s19d25;s20;;;;;s28;s29;s30;s31;;;;s36;;s40;;s42;s25d27;s21s22s39;s26s27s40;s23s28s29;s24s30s31;s32s33s37;s34s35s38;s42;s41s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s51;/rC:.3065,-.9587,0;;1.2916,-1.175,0;4.9434,-.0258,0;7.0085,-5.378,0;5.2814,-5.5434,0;8.33,-2.041,0;7.9508,-3.7341,0;.6786,.7423,0;4.2719,.7349,0;7.1043,-6.3786,0;5.3772,-6.544,0;9.3109,-2.2608,0;8.9316,-3.9538,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;6.0975,-4.9654,0;7.6549,-2.7788,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;6.2892,-6.9667,0;9.6167,-3.2183,0;5.9307,-3.2234,0;6.6791,-2.5602,0;5.2851,-1.7356,0;7.2954,-8.3748,0;5.5685,-8.5402,0;11.2677,-2.6992,0;10.8885,-4.3921,0;7.3912,-9.3753,0;5.6643,-9.5407,0;12.2485,-2.919,0;11.8692,-4.6118,0;2.4638,3.122,0;6.6715,-10.9586,0;13.5299,-4.0949,0;2.4652,2.122,0;6.7955,-.7809,0;7.306,.079,0;8.8373,2.6588,0;8.3269,1.7989,0;5.0688,-2.7136,0;2.4666,1.122,0;6.2851,-1.6408,0;6.3845,-7.9621,0;10.5925,-3.4369,0;6.5762,-9.9632,0;12.5541,-3.8763,0;9.3477,3.5187,0;7.8164,.939,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;7.4153,-5.0872,0;4.8268,-5.3351,0;8.1801,-1.564,0;7.6116,-4.1014,0;.527,1.2188,0;4.4295,1.2094,0;7.5598,-6.5848,0;4.9692,-6.8329,0;9.6485,-1.8919,0;9.0795,-4.4314,0;3.4721,-1.6603,0;7.42,-7.8905,0;7.7939,-8.4138,0;5.0865,-8.6731,0;5.3543,-8.0884,0;10.8461,-2.4304,0;11.4596,-2.2376,0;10.8651,-4.8915,0;10.3925,-4.4553,0;7.8729,-9.241,0;7.608,-9.8259,0;5.537,-10.0242,0;5.166,-9.5002,0;12.2705,-2.4194,0;12.7441,-2.8529,0;12.2893,-4.883,0;11.676,-5.0729,0;1.9638,3.1213,0;2.9638,3.1227,0;2.4632,3.622,0;7.1692,-10.911,0;6.1738,-11.0063,0;6.7192,-11.4563,0;13.6392,-3.607,0;13.4206,-4.5828,0;14.0178,-4.2042,0;2.9652,2.1227,0;1.9652,2.1213,0;6.3656,-.5257,0;7.2255,-1.0361,0;7.7359,-.1762,0;6.876,.3343,0;9.2672,2.4036,0;8.4073,2.914,0;7.8969,2.0541,0;8.7568,1.5437,0;9.8477,3.5127,0;
Duplicates	CHEMBL5194485_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194485_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194485_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194485_p0.sdf