CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32291_m1_s0_p0_t0 (10212)

Formula C₄₁H₄₂N₄O₆

MW 686.81

InChIKey OTTHUQAYARCXLP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 51

Number_Rings 6

Number_Bonds 99

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.34

logP 7.4464

PSA 120.77

MR 207.472

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.16166

PM7_Total_Energy_ev -8115.16836

PM7_Electronic_Energy_ev -96287.87656

PM7_Dipole_Debye 7.19333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.721

PM7_LUMO_Energy_ev -0.684

PM7_COSMO_Area_square_ang 615.45

PM7_COSMO_Volue_cubic_ang 854.14

PM7_Electron_Affinity_ev 0.684

PM7_Ionization_Energy_ev 7.721

PM7_Energy_Gap_ev 7.037

PM7_Global_Hardness_ev 3.5185

PM7_Global_Softness_ev 0.28421202216853775

PM7_Chemical_Potential_ev -4.2025

PM7_Electronigativity_ev 4.2025

PM7_Back_Donation_Energy_ev -0.879625

PM7_Electrophilicity_ev 2.5097351499218417

OPENEYE_Name ~{O}5-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] ~{O}3-methyl (4~{S})-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

SMILES c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)c4ccc(cc4)CCOC(=O)C5=C(NC(=C(C5c6cccc(c6)[N+](=O)[O-])C(=O)OC)C)C

Canonical_SMILES COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)[N](=O)O)C(=O)OCCc1ccc(cc1)N1CCN(CC1)C(c1ccccc1)c1ccccc1)C

InChI 1/C41H42N4O6/c1-28-36(40(46)50-3)38(33-15-10-16-35(27-33)45(48)49)37(29(2)42-28)41(47)51-26-21-30-17-19-34(20-18-30)43-22-24-44(25-23-43)39(31-11-6-4-7-12-31)32-13-8-5-9-14-32/h4-20,27,38-39,42H,21-26H2,1-3H3

InChI_3D 1S/C41H43N4O6/c1-28-36(40(46)50-3)38(33-15-10-16-35(27-33)45(48)49)37(29(2)42-28)41(47)51-26-21-30-17-19-34(20-18-30)43-22-24-44(25-23-43)39(31-11-6-4-7-12-31)32-13-8-5-9-14-32/h4-20,27,38-39,42H,21-26H2,1-3H3,(H,48,49)/t38-/m0/s1

AuxInfo 1/0/N:36,37,38,1,2,3,4,5,6,7,9,10,11,12,8,17,13,14,15,16,39,31,32,33,34,40,18,27,28,20,21,22,19,23,24,25,26,35,41,29,30,42,43,44,45,47,48,46,49,50,51/E:(4,5)(6,7,8,9)(11,12,13,14)(17,18)(19,20)(22,23)(24,25)(31,32)(48,49)/CRV:45.5/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;;;d13;s14;s7;;s8d18;s13d14;d9s10;d11s12;s15d16;d17s18;;;d25;d26;s25;s26;;;s31;s32;s19s25s26;s27;s28;;s20;s39;s21s22;s27s28;s23s31s32;s33s34s41;s24;s45;d29;d30;d45;s29s38;s30s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s42;/rC:14.3079,-6.2875,0;9.1691,-7.6565,0;13.4426,-6.7888,0;14.3123,-5.2875,0;8.6678,-6.7911,0;10.1691,-7.6608,0;2.7542,-1.9343,0;2.1088,-1.1704,0;12.5728,-6.2849,0;13.4425,-4.7836,0;9.1717,-5.9213,0;10.673,-6.791,0;6.0608,-.5075,0;5.1911,-2.0088,0;6.9306,-1.0114,0;6.0609,-2.5127,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;5.1954,-1.0088,0;12.5683,-5.2798,0;10.1768,-5.9169,0;6.935,-2.0165,0;1.4222,-3.0599,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;8.6657,-2.0166,0;7.7961,-3.5177,0;9.5354,-2.5204,0;8.6658,-4.0216,0;;-2.3856,2.3732,0;1.735,2.0001,0;-2.5966,-1.505,0;4.3301,-.5075,0;3.4648,-.0063,0;11.054,-4.4026,0;0,2.0104,0;7.8003,-2.5178,0;9.5398,-3.5254,0;1.0806,-3.9997,0;1.7237,-4.7655,0;-2.5995,.495,0;1.7313,-1.0038,0;.0959,-4.1739,0;-1.7313,-1.0038,0;2.5995,.495,0;14.7406,-6.5381,0;8.9185,-8.0891,0;13.4426,-7.2888,0;14.746,-5.0387,0;8.1678,-6.7911,0;10.4179,-8.0945,0;3.2465,-1.8465,0;2.2796,-.7005,0;12.1402,-6.5356,0;13.4447,-4.2836,0;8.9211,-5.4887,0;11.173,-6.7932,0;6.0608,-.0075,0;4.7574,-2.2575,0;7.3632,-.7607,0;6.0587,-3.0127,0;2.7336,-3.2609,0;.2876,-2.372,0;8.3442,-1.6337,0;8.9873,-1.6338,0;7.624,-3.9872,0;7.304,-3.4293,0;9.7062,-2.0505,0;10.028,-2.6061,0;8.9852,-4.4063,0;8.3432,-4.4035,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;4.0795,-.9402,0;4.5808,-.0749,0;3.2142,-.4389,0;3.7155,.4264,0;11.3047,-3.9699,0;0,2.5104,0;

Duplicates ChEBI32291_m1_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32291_m1_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32291_m1_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32291_m1_s0_p0_t0.sdf

Formula	C₄₁H₄₂N₄O₆
MW	686.81
InChIKey	OTTHUQAYARCXLP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	51
Number_Rings	6
Number_Bonds	99
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.34
logP	7.4464
PSA	120.77
MR	207.472
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.16166
PM7_Total_Energy_ev	-8115.16836
PM7_Electronic_Energy_ev	-96287.87656
PM7_Dipole_Debye	7.19333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.721
PM7_LUMO_Energy_ev	-0.684
PM7_COSMO_Area_square_ang	615.45
PM7_COSMO_Volue_cubic_ang	854.14
PM7_Electron_Affinity_ev	0.684
PM7_Ionization_Energy_ev	7.721
PM7_Energy_Gap_ev	7.037
PM7_Global_Hardness_ev	3.5185
PM7_Global_Softness_ev	0.28421202216853775
PM7_Chemical_Potential_ev	-4.2025
PM7_Electronigativity_ev	4.2025
PM7_Back_Donation_Energy_ev	-0.879625
PM7_Electrophilicity_ev	2.5097351499218417
OPENEYE_Name	~{O}5-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] ~{O}3-methyl (4~{S})-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)c4ccc(cc4)CCOC(=O)C5=C(NC(=C(C5c6cccc(c6)[N+](=O)[O-])C(=O)OC)C)C
Canonical_SMILES	COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)[N](=O)O)C(=O)OCCc1ccc(cc1)N1CCN(CC1)C(c1ccccc1)c1ccccc1)C
InChI	1/C41H42N4O6/c1-28-36(40(46)50-3)38(33-15-10-16-35(27-33)45(48)49)37(29(2)42-28)41(47)51-26-21-30-17-19-34(20-18-30)43-22-24-44(25-23-43)39(31-11-6-4-7-12-31)32-13-8-5-9-14-32/h4-20,27,38-39,42H,21-26H2,1-3H3
InChI_3D	1S/C41H43N4O6/c1-28-36(40(46)50-3)38(33-15-10-16-35(27-33)45(48)49)37(29(2)42-28)41(47)51-26-21-30-17-19-34(20-18-30)43-22-24-44(25-23-43)39(31-11-6-4-7-12-31)32-13-8-5-9-14-32/h4-20,27,38-39,42H,21-26H2,1-3H3,(H,48,49)/t38-/m0/s1
AuxInfo	1/0/N:36,37,38,1,2,3,4,5,6,7,9,10,11,12,8,17,13,14,15,16,39,31,32,33,34,40,18,27,28,20,21,22,19,23,24,25,26,35,41,29,30,42,43,44,45,47,48,46,49,50,51/E:(4,5)(6,7,8,9)(11,12,13,14)(17,18)(19,20)(22,23)(24,25)(31,32)(48,49)/CRV:45.5/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;;;d13;s14;s7;;s8d18;s13d14;d9s10;d11s12;s15d16;d17s18;;;d25;d26;s25;s26;;;s31;s32;s19s25s26;s27;s28;;s20;s39;s21s22;s27s28;s23s31s32;s33s34s41;s24;s45;d29;d30;d45;s29s38;s30s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s42;/rC:14.3079,-6.2875,0;9.1691,-7.6565,0;13.4426,-6.7888,0;14.3123,-5.2875,0;8.6678,-6.7911,0;10.1691,-7.6608,0;2.7542,-1.9343,0;2.1088,-1.1704,0;12.5728,-6.2849,0;13.4425,-4.7836,0;9.1717,-5.9213,0;10.673,-6.791,0;6.0608,-.5075,0;5.1911,-2.0088,0;6.9306,-1.0114,0;6.0609,-2.5127,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;5.1954,-1.0088,0;12.5683,-5.2798,0;10.1768,-5.9169,0;6.935,-2.0165,0;1.4222,-3.0599,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;8.6657,-2.0166,0;7.7961,-3.5177,0;9.5354,-2.5204,0;8.6658,-4.0216,0;;-2.3856,2.3732,0;1.735,2.0001,0;-2.5966,-1.505,0;4.3301,-.5075,0;3.4648,-.0063,0;11.054,-4.4026,0;0,2.0104,0;7.8003,-2.5178,0;9.5398,-3.5254,0;1.0806,-3.9997,0;1.7237,-4.7655,0;-2.5995,.495,0;1.7313,-1.0038,0;.0959,-4.1739,0;-1.7313,-1.0038,0;2.5995,.495,0;14.7406,-6.5381,0;8.9185,-8.0891,0;13.4426,-7.2888,0;14.746,-5.0387,0;8.1678,-6.7911,0;10.4179,-8.0945,0;3.2465,-1.8465,0;2.2796,-.7005,0;12.1402,-6.5356,0;13.4447,-4.2836,0;8.9211,-5.4887,0;11.173,-6.7932,0;6.0608,-.0075,0;4.7574,-2.2575,0;7.3632,-.7607,0;6.0587,-3.0127,0;2.7336,-3.2609,0;.2876,-2.372,0;8.3442,-1.6337,0;8.9873,-1.6338,0;7.624,-3.9872,0;7.304,-3.4293,0;9.7062,-2.0505,0;10.028,-2.6061,0;8.9852,-4.4063,0;8.3432,-4.4035,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;4.0795,-.9402,0;4.5808,-.0749,0;3.2142,-.4389,0;3.7155,.4264,0;11.3047,-3.9699,0;0,2.5104,0;
Duplicates	ChEBI32291_m1_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32291_m1_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32291_m1_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32291_m1_s0_p0_t0.sdf