CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32291_m1_s0_p0_t1 (10213)

Formula C₄₁H₄₃N₄O₆

MW 687.81

InChIKey OTTHUQAYARCXLP-DGZFDTCBNA-O

Entry_Date 2023-11-01

Net_Charge 1

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 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 6.95

logP 7.7692

PSA 118.13

MR 210.015

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.54305

PM7_Total_Energy_ev -8123.02689

PM7_Electronic_Energy_ev -100497.28186

PM7_Dipole_Debye 8.62536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.393

PM7_LUMO_Energy_ev -3.353

PM7_COSMO_Area_square_ang 596.41

PM7_COSMO_Volue_cubic_ang 856.63

PM7_Electron_Affinity_ev 3.353

PM7_Ionization_Energy_ev 10.393

PM7_Energy_Gap_ev 7.04

PM7_Global_Hardness_ev 3.52

PM7_Global_Softness_ev 0.2840909090909091

PM7_Chemical_Potential_ev -6.873

PM7_Electronigativity_ev 6.873

PM7_Back_Donation_Energy_ev -0.88

PM7_Electrophilicity_ev 6.709961505681818

OPENEYE_Name ~{O}5-[2-[4-(4-benzhydrylpiperazin-4-ium-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)[NH+]3CCN(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)N1CC[N@H+](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/p+1/fC41H43N4O6/h44H/q+1

InChI_3D 1S/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/p+1/t38-/m0/s1

AuxInfo 1/1/N:36,37,38,1,2,3,4,5,6,7,9,10,11,12,8,17,13,14,15,16,39,31,32,33,34,40,18,27,28,20,21,22,19,23,24,25,26,35,41,29,30,42,43,45,44,46,47,48,49,50,51/E:(4,5)(6,7,8,9)(11,12,13,14)(17,18)(19,20)(22,23)(24,25)(31,32)(48,49)/F:m/E:m/CRV:45.5/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;s33s34s41;d29;d30;d44;d44;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;s45;/rC:14.966,-2.5659,0;11.9178,-6.9236,0;14.6271,-3.5068,0;14.325,-1.7983,0;10.9769,-6.5848,0;12.6854,-6.2827,0;2.7542,-1.9343,0;2.1088,-1.1704,0;13.6373,-3.6818,0;13.3352,-1.9733,0;10.8019,-5.5949,0;12.5104,-5.2929,0;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;12.9863,-2.916,0;11.5677,-4.944,0;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;11.263,-3.2207,0;0,2.0104,0;7.8003,-2.5178,0;1.0806,-3.9997,0;9.5398,-3.5254,0;-2.5995,.495,0;1.7313,-1.0038,0;1.7237,-4.7655,0;.0959,-4.1739,0;-1.7313,-1.0038,0;2.5995,.495,0;15.4584,-2.4789,0;12.0048,-7.416,0;14.9493,-3.8892,0;14.4965,-1.3286,0;10.5945,-6.9069,0;13.1551,-6.4542,0;3.2465,-1.8465,0;2.2796,-.7005,0;13.4679,-4.1523,0;13.0148,-1.5895,0;10.3315,-5.4255,0;12.8942,-4.9724,0;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;11.176,-2.7283,0;0,2.5104,0;9.7092,-3.9958,0;

Duplicates ChEBI32291_m1_s0_p0_t1;ChEBI32291_m1_s0_p7_t0;ChEBI32291_m1_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32291_m1_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32291_m1_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32291_m1_s0_p0_t1.sdf

Formula	C₄₁H₄₃N₄O₆
MW	687.81
InChIKey	OTTHUQAYARCXLP-DGZFDTCBNA-O
Entry_Date	2023-11-01
Net_Charge	1
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	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	6.95
logP	7.7692
PSA	118.13
MR	210.015
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.54305
PM7_Total_Energy_ev	-8123.02689
PM7_Electronic_Energy_ev	-100497.28186
PM7_Dipole_Debye	8.62536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.393
PM7_LUMO_Energy_ev	-3.353
PM7_COSMO_Area_square_ang	596.41
PM7_COSMO_Volue_cubic_ang	856.63
PM7_Electron_Affinity_ev	3.353
PM7_Ionization_Energy_ev	10.393
PM7_Energy_Gap_ev	7.04
PM7_Global_Hardness_ev	3.52
PM7_Global_Softness_ev	0.2840909090909091
PM7_Chemical_Potential_ev	-6.873
PM7_Electronigativity_ev	6.873
PM7_Back_Donation_Energy_ev	-0.88
PM7_Electrophilicity_ev	6.709961505681818
OPENEYE_Name	~{O}5-[2-[4-(4-benzhydrylpiperazin-4-ium-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)[NH+]3CCN(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)N1CC[N@H+](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/p+1/fC41H43N4O6/h44H/q+1
InChI_3D	1S/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/p+1/t38-/m0/s1
AuxInfo	1/1/N:36,37,38,1,2,3,4,5,6,7,9,10,11,12,8,17,13,14,15,16,39,31,32,33,34,40,18,27,28,20,21,22,19,23,24,25,26,35,41,29,30,42,43,45,44,46,47,48,49,50,51/E:(4,5)(6,7,8,9)(11,12,13,14)(17,18)(19,20)(22,23)(24,25)(31,32)(48,49)/F:m/E:m/CRV:45.5/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;s33s34s41;d29;d30;d44;d44;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;s45;/rC:14.966,-2.5659,0;11.9178,-6.9236,0;14.6271,-3.5068,0;14.325,-1.7983,0;10.9769,-6.5848,0;12.6854,-6.2827,0;2.7542,-1.9343,0;2.1088,-1.1704,0;13.6373,-3.6818,0;13.3352,-1.9733,0;10.8019,-5.5949,0;12.5104,-5.2929,0;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;12.9863,-2.916,0;11.5677,-4.944,0;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;11.263,-3.2207,0;0,2.0104,0;7.8003,-2.5178,0;1.0806,-3.9997,0;9.5398,-3.5254,0;-2.5995,.495,0;1.7313,-1.0038,0;1.7237,-4.7655,0;.0959,-4.1739,0;-1.7313,-1.0038,0;2.5995,.495,0;15.4584,-2.4789,0;12.0048,-7.416,0;14.9493,-3.8892,0;14.4965,-1.3286,0;10.5945,-6.9069,0;13.1551,-6.4542,0;3.2465,-1.8465,0;2.2796,-.7005,0;13.4679,-4.1523,0;13.0148,-1.5895,0;10.3315,-5.4255,0;12.8942,-4.9724,0;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;11.176,-2.7283,0;0,2.5104,0;9.7092,-3.9958,0;
Duplicates	ChEBI32291_m1_s0_p0_t1;ChEBI32291_m1_s0_p7_t0;ChEBI32291_m1_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32291_m1_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32291_m1_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32291_m1_s0_p0_t1.sdf