CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12761 (10546)

Formula C₄₃H₄₅ClN₄O₆

MW 749.3

InChIKey MQSMWZHHUGSULF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 54

Number_Rings 5

Number_Bonds 103

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 6.89

logP 7.0712

PSA 111.16

MR 208.923

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.80755

PM7_Total_Energy_ev -8670.53336

PM7_Electronic_Energy_ev -110455.91023

PM7_Dipole_Debye 2.97075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.452

PM7_LUMO_Energy_ev -1.18

PM7_COSMO_Area_square_ang 630.47

PM7_COSMO_Volue_cubic_ang 937.35

PM7_Electron_Affinity_ev 1.18

PM7_Ionization_Energy_ev 9.452

PM7_Energy_Gap_ev 8.272

PM7_Global_Hardness_ev 4.136

PM7_Global_Softness_ev 0.24177949709864605

PM7_Chemical_Potential_ev -5.316

PM7_Electronigativity_ev 5.316

PM7_Back_Donation_Energy_ev -1.034

PM7_Electrophilicity_ev 3.4163268858800775

OPENEYE_Name (2~{S})-~{N}-benzyl-3-(4-chlorophenyl)-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]-~{N}-[3-(4-pyridyl)-1-[2-(4-pyridyl)ethyl]propyl]propanamide

SMILES c1ccc(cc1)CN(C(=O)C(Cc2ccc(cc2)Cl)N(C(=O)C(=O)c3cc(c(c(c3)OC)OC)OC)C)C(CCc4ccncc4)CCc5ccncc5

Canonical_SMILES COc1cc(cc(c1OC)OC)C(=O)C(=O)N([C@H](C(=O)N(C(CCc1ccncc1)CCc1ccncc1)Cc1ccccc1)Cc1ccc(cc1)Cl)C

InChI 1/C43H45ClN4O6/c1-47(43(51)40(49)34-27-38(52-2)41(54-4)39(28-34)53-3)37(26-32-10-14-35(44)15-11-32)42(50)48(29-33-8-6-5-7-9-33)36(16-12-30-18-22-45-23-19-30)17-13-31-20-24-46-25-21-31/h5-11,14-15,18-25,27-28,36-37H,12-13,16-17,26,29H2,1-4H3

InChI_3D 1S/C43H45ClN4O6/c1-47(43(51)40(49)34-27-38(52-2)41(54-4)39(28-34)53-3)37(26-32-10-14-35(44)15-11-32)42(50)48(29-33-8-6-5-7-9-33)36(16-12-30-18-22-45-23-19-30)17-13-31-20-24-46-25-21-31/h5-11,14-15,18-25,27-28,36-37H,12-13,16-17,26,29H2,1-4H3/t37-/m0/s1

AuxInfo 1/0/N:32,33,34,35,1,2,3,4,5,6,7,37,38,8,9,40,41,10,11,12,13,16,17,18,19,36,14,15,39,23,24,21,22,20,28,43,42,25,26,29,27,31,30,54,44,45,46,47,48,50,49,51,52,53/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20,21)(22,23,24,25)(27,28)(30,31)(38,39)(45,46)(52,53)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;;;;;d10;s11;d12;s13;d14s15;s6d7;d4s5;s10d11;s12d13;s14;d15;d25s26;s8d9;s20;s29;;;;;;s21;s23;s24;s22;s37;s38;s31s36;s40s41;s16d17;s18d19;s30s32s42;s31s39s43;d29;d30;d31;s25s33;s26s34;s27s35;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;/rC:-6.1226,-5.1302,0;-6.1255,-4.1302,0;-5.258,-5.6327,0;-5.255,-3.6276,0;-4.3875,-5.1301,0;1.3635,-3.3825,0;1.3635,-5.1175,0;2.3687,-3.3825,0;2.3687,-5.1175,0;-.8675,.4975,0;.8675,.4975,0;-4.8675,.4975,0;-3.1325,.4975,0;-3.5126,-8.625,0;-4.3801,-7.1225,0;-.8675,1.5027,0;.8675,1.5027,0;-4.8675,1.5027,0;-3.1325,1.5027,0;-3.5155,-7.625,0;.866,-4.25,0;-4.3816,-4.125,0;;-4,0,0;-4.3832,-9.1276,0;-5.2507,-7.6251,0;-5.2566,-8.6302,0;2.8764,-4.25,0;-2,-6.75,0;-2,-5.75,0;-1.134,-3.25,0;-.2679,-5.75,0;-3.5127,-10.6251,0;-6.9827,-7.62,0;-6.1226,-10.1302,0;-.134,-4.25,0;0,-1.75,0;-4,-1.75,0;-2.866,-3.25,0;-1,-1.75,0;-3,-1.75,0;-1.134,-4.25,0;-2,-1.75,0;0,2.0104,0;-4,2.0104,0;-1.134,-5.25,0;-2,-2.75,0;-1.134,-7.25,0;-2.866,-5.25,0;-.2679,-2.75,0;-4.3802,-10.1276,0;-6.1152,-7.1225,0;-6.1226,-9.1302,0;3.8764,-4.25,0;-6.5556,-5.3802,0;-6.5589,-3.8808,0;-5.2588,-6.1327,0;-5.2565,-3.1276,0;-3.9552,-5.3814,0;1.1129,-2.9499,0;1.1129,-5.5501,0;2.6174,-2.9488,0;2.6174,-5.5512,0;-1.3001,.2469,0;1.3001,.2469,0;-5.3001,.2469,0;-2.6999,.2469,0;-3.0793,-8.8744,0;-4.3794,-6.6225,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.3012,1.7514,0;-2.6988,1.7514,0;-.5179,-6.183,0;-.0179,-5.317,0;.1651,-6,0;-3.264,-10.1913,0;-3.7614,-11.0588,0;-3.079,-10.8738,0;-7.2314,-7.1862,0;-6.734,-8.0537,0;-7.4165,-7.8687,0;-5.6226,-10.1302,0;-6.6226,-10.1302,0;-6.1226,-10.6302,0;-.134,-4.75,0;-.134,-3.75,0;0,-2.25,0;.5,-1.75,0;-4,-2.25,0;-4.5,-1.75,0;-3.116,-2.817,0;-2.616,-3.683,0;-1,-2.25,0;-1,-1.25,0;-3,-1.25,0;-3,-2.25,0;-1.634,-4.25,0;-2,-1.25,0;

Duplicates DB12761

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12761.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12761.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12761.sdf

Formula	C₄₃H₄₅ClN₄O₆
MW	749.3
InChIKey	MQSMWZHHUGSULF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	54
Number_Rings	5
Number_Bonds	103
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	6.89
logP	7.0712
PSA	111.16
MR	208.923
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.80755
PM7_Total_Energy_ev	-8670.53336
PM7_Electronic_Energy_ev	-110455.91023
PM7_Dipole_Debye	2.97075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.452
PM7_LUMO_Energy_ev	-1.18
PM7_COSMO_Area_square_ang	630.47
PM7_COSMO_Volue_cubic_ang	937.35
PM7_Electron_Affinity_ev	1.18
PM7_Ionization_Energy_ev	9.452
PM7_Energy_Gap_ev	8.272
PM7_Global_Hardness_ev	4.136
PM7_Global_Softness_ev	0.24177949709864605
PM7_Chemical_Potential_ev	-5.316
PM7_Electronigativity_ev	5.316
PM7_Back_Donation_Energy_ev	-1.034
PM7_Electrophilicity_ev	3.4163268858800775
OPENEYE_Name	(2~{S})-~{N}-benzyl-3-(4-chlorophenyl)-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]-~{N}-[3-(4-pyridyl)-1-[2-(4-pyridyl)ethyl]propyl]propanamide
SMILES	c1ccc(cc1)CN(C(=O)C(Cc2ccc(cc2)Cl)N(C(=O)C(=O)c3cc(c(c(c3)OC)OC)OC)C)C(CCc4ccncc4)CCc5ccncc5
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)C(=O)N([C@H](C(=O)N(C(CCc1ccncc1)CCc1ccncc1)Cc1ccccc1)Cc1ccc(cc1)Cl)C
InChI	1/C43H45ClN4O6/c1-47(43(51)40(49)34-27-38(52-2)41(54-4)39(28-34)53-3)37(26-32-10-14-35(44)15-11-32)42(50)48(29-33-8-6-5-7-9-33)36(16-12-30-18-22-45-23-19-30)17-13-31-20-24-46-25-21-31/h5-11,14-15,18-25,27-28,36-37H,12-13,16-17,26,29H2,1-4H3
InChI_3D	1S/C43H45ClN4O6/c1-47(43(51)40(49)34-27-38(52-2)41(54-4)39(28-34)53-3)37(26-32-10-14-35(44)15-11-32)42(50)48(29-33-8-6-5-7-9-33)36(16-12-30-18-22-45-23-19-30)17-13-31-20-24-46-25-21-31/h5-11,14-15,18-25,27-28,36-37H,12-13,16-17,26,29H2,1-4H3/t37-/m0/s1
AuxInfo	1/0/N:32,33,34,35,1,2,3,4,5,6,7,37,38,8,9,40,41,10,11,12,13,16,17,18,19,36,14,15,39,23,24,21,22,20,28,43,42,25,26,29,27,31,30,54,44,45,46,47,48,50,49,51,52,53/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20,21)(22,23,24,25)(27,28)(30,31)(38,39)(45,46)(52,53)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;;;;;d10;s11;d12;s13;d14s15;s6d7;d4s5;s10d11;s12d13;s14;d15;d25s26;s8d9;s20;s29;;;;;;s21;s23;s24;s22;s37;s38;s31s36;s40s41;s16d17;s18d19;s30s32s42;s31s39s43;d29;d30;d31;s25s33;s26s34;s27s35;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;/rC:-6.1226,-5.1302,0;-6.1255,-4.1302,0;-5.258,-5.6327,0;-5.255,-3.6276,0;-4.3875,-5.1301,0;1.3635,-3.3825,0;1.3635,-5.1175,0;2.3687,-3.3825,0;2.3687,-5.1175,0;-.8675,.4975,0;.8675,.4975,0;-4.8675,.4975,0;-3.1325,.4975,0;-3.5126,-8.625,0;-4.3801,-7.1225,0;-.8675,1.5027,0;.8675,1.5027,0;-4.8675,1.5027,0;-3.1325,1.5027,0;-3.5155,-7.625,0;.866,-4.25,0;-4.3816,-4.125,0;;-4,0,0;-4.3832,-9.1276,0;-5.2507,-7.6251,0;-5.2566,-8.6302,0;2.8764,-4.25,0;-2,-6.75,0;-2,-5.75,0;-1.134,-3.25,0;-.2679,-5.75,0;-3.5127,-10.6251,0;-6.9827,-7.62,0;-6.1226,-10.1302,0;-.134,-4.25,0;0,-1.75,0;-4,-1.75,0;-2.866,-3.25,0;-1,-1.75,0;-3,-1.75,0;-1.134,-4.25,0;-2,-1.75,0;0,2.0104,0;-4,2.0104,0;-1.134,-5.25,0;-2,-2.75,0;-1.134,-7.25,0;-2.866,-5.25,0;-.2679,-2.75,0;-4.3802,-10.1276,0;-6.1152,-7.1225,0;-6.1226,-9.1302,0;3.8764,-4.25,0;-6.5556,-5.3802,0;-6.5589,-3.8808,0;-5.2588,-6.1327,0;-5.2565,-3.1276,0;-3.9552,-5.3814,0;1.1129,-2.9499,0;1.1129,-5.5501,0;2.6174,-2.9488,0;2.6174,-5.5512,0;-1.3001,.2469,0;1.3001,.2469,0;-5.3001,.2469,0;-2.6999,.2469,0;-3.0793,-8.8744,0;-4.3794,-6.6225,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.3012,1.7514,0;-2.6988,1.7514,0;-.5179,-6.183,0;-.0179,-5.317,0;.1651,-6,0;-3.264,-10.1913,0;-3.7614,-11.0588,0;-3.079,-10.8738,0;-7.2314,-7.1862,0;-6.734,-8.0537,0;-7.4165,-7.8687,0;-5.6226,-10.1302,0;-6.6226,-10.1302,0;-6.1226,-10.6302,0;-.134,-4.75,0;-.134,-3.75,0;0,-2.25,0;.5,-1.75,0;-4,-2.25,0;-4.5,-1.75,0;-3.116,-2.817,0;-2.616,-3.683,0;-1,-2.25,0;-1,-1.25,0;-3,-1.25,0;-3,-2.25,0;-1.634,-4.25,0;-2,-1.25,0;
Duplicates	DB12761
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12761.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12761.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12761.sdf