CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31771_m2_s0_p0_t0 (9765)

Formula C₃₆H₄₁N₃O₆

MW 611.74

InChIKey ZDXUKAKRHYTAKV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 90

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.41

logP 7.2218

PSA 117.53

MR 178.501

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.24054

PM7_Total_Energy_ev -7302.52694

PM7_Electronic_Energy_ev -85840.86241

PM7_Dipole_Debye 8.58005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.692

PM7_LUMO_Energy_ev -0.975

PM7_COSMO_Area_square_ang 531.87

PM7_COSMO_Volue_cubic_ang 779.4

PM7_Electron_Affinity_ev 0.975

PM7_Ionization_Energy_ev 8.692

PM7_Energy_Gap_ev 7.717

PM7_Global_Hardness_ev 3.8585

PM7_Global_Softness_ev 0.25916807049371515

PM7_Chemical_Potential_ev -4.8335

PM7_Electronigativity_ev 4.8335

PM7_Back_Donation_Energy_ev -0.964625

PM7_Electrophilicity_ev 3.027435823506544

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

SMILES c1ccc(cc1)C(c2ccccc2)CCN(C)CC(C)(C)OC(=O)C3=C(NC(=C(C3c4cccc(c4)[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)OC(CN(CCC(c1ccccc1)c1ccccc1)C)(C)C)C

InChI 1/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3

InChI_3D 1S/C36H42N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3,(H,42,43)/t33-/m0/s1

AuxInfo 1/0/N:26,27,28,29,30,31,1,2,3,4,5,6,7,9,10,11,12,8,13,32,33,14,34,21,22,16,17,15,18,35,19,20,25,23,24,36,37,38,39,41,42,40,43,44,45/E:(3,4)(7,8)(9,10,11,12)(14,15,16,17)(26,27)(42,43)/CRV:39.5/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s8d14;d9s10;d11s12;d13s14;;;d19;d20;s19;s20;s15s19s20;s21;s22;;;;;;s32;;s16s17s32;s28s29s34;s21s22;s30s33s34;s18;s39;d23;d24;d39;s23s31;s24s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s37;/rC:8.1109,-2.4164,0;8.1218,5.1044,0;7.2441,-1.9176,0;8.9791,-1.9201,0;8.9886,4.6057,0;7.2536,4.6082,0;2.2727,-1.3593,0;1.6273,-.5954,0;7.2456,-.9124,0;8.9806,-.9149,0;8.9871,3.6005,0;7.2521,3.603,0;1.9294,-2.304,0;.2987,-1.7114,0;.642,-.7667,0;8.1138,-.406,0;8.1189,3.094,0;.9406,-2.4849,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;2.3818,-.3797,0;;-2.3856,2.3732,0;1.735,2.0001,0;4.9791,-.8835,0;3.6126,-1.2475,0;4.6176,2.2151,0;-2.5966,-1.505,0;7.1163,1.3455,0;6.1163,1.3469,0;4.6151,.4831,0;8.1163,1.344,0;4.1138,-.3822,0;0,2.0104,0;5.1163,1.3484,0;.5991,-3.4247,0;1.2422,-4.1905,0;-2.5995,.495,0;2.3803,-1.3797,0;-.3857,-3.5989,0;-1.7313,-1.0038,0;3.2485,.119,0;8.1102,-2.9164,0;8.1225,5.6044,0;6.8111,-2.1676,0;9.4114,-2.1714,0;9.4216,4.8557,0;6.8213,4.8594,0;2.7649,-1.2715,0;1.7981,-.1255,0;6.8122,-.6631,0;9.4147,-.6668,0;9.4205,3.3511,0;6.818,3.3549,0;2.2521,-2.6859,0;-.1939,-1.797,0;-.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;5.2298,-.4508,0;4.7285,-1.3161,0;5.4118,-1.1341,0;3.1799,-.9969,0;4.0452,-1.4981,0;3.3619,-1.6802,0;4.1842,1.9658,0;5.051,2.4645,0;4.3682,2.6485,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;7.1171,1.8455,0;7.1156,.8455,0;6.1156,.8469,0;6.1171,1.8469,0;4.1824,.7337,0;5.0477,.2325,0;8.6163,1.3433,0;0,2.5104,0;

Duplicates ChEBI31771_m2_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31771_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31771_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31771_m2_s0_p0_t0.sdf

Formula	C₃₆H₄₁N₃O₆
MW	611.74
InChIKey	ZDXUKAKRHYTAKV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	90
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.41
logP	7.2218
PSA	117.53
MR	178.501
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.24054
PM7_Total_Energy_ev	-7302.52694
PM7_Electronic_Energy_ev	-85840.86241
PM7_Dipole_Debye	8.58005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.692
PM7_LUMO_Energy_ev	-0.975
PM7_COSMO_Area_square_ang	531.87
PM7_COSMO_Volue_cubic_ang	779.4
PM7_Electron_Affinity_ev	0.975
PM7_Ionization_Energy_ev	8.692
PM7_Energy_Gap_ev	7.717
PM7_Global_Hardness_ev	3.8585
PM7_Global_Softness_ev	0.25916807049371515
PM7_Chemical_Potential_ev	-4.8335
PM7_Electronigativity_ev	4.8335
PM7_Back_Donation_Energy_ev	-0.964625
PM7_Electrophilicity_ev	3.027435823506544
OPENEYE_Name	~{O}5-[2-[3,3-diphenylpropyl(methyl)amino]-1,1-dimethyl-ethyl] ~{O}3-methyl (4~{S})-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1ccc(cc1)C(c2ccccc2)CCN(C)CC(C)(C)OC(=O)C3=C(NC(=C(C3c4cccc(c4)[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)OC(CN(CCC(c1ccccc1)c1ccccc1)C)(C)C)C
InChI	1/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3
InChI_3D	1S/C36H42N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3,(H,42,43)/t33-/m0/s1
AuxInfo	1/0/N:26,27,28,29,30,31,1,2,3,4,5,6,7,9,10,11,12,8,13,32,33,14,34,21,22,16,17,15,18,35,19,20,25,23,24,36,37,38,39,41,42,40,43,44,45/E:(3,4)(7,8)(9,10,11,12)(14,15,16,17)(26,27)(42,43)/CRV:39.5/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s8d14;d9s10;d11s12;d13s14;;;d19;d20;s19;s20;s15s19s20;s21;s22;;;;;;s32;;s16s17s32;s28s29s34;s21s22;s30s33s34;s18;s39;d23;d24;d39;s23s31;s24s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s37;/rC:8.1109,-2.4164,0;8.1218,5.1044,0;7.2441,-1.9176,0;8.9791,-1.9201,0;8.9886,4.6057,0;7.2536,4.6082,0;2.2727,-1.3593,0;1.6273,-.5954,0;7.2456,-.9124,0;8.9806,-.9149,0;8.9871,3.6005,0;7.2521,3.603,0;1.9294,-2.304,0;.2987,-1.7114,0;.642,-.7667,0;8.1138,-.406,0;8.1189,3.094,0;.9406,-2.4849,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;2.3818,-.3797,0;;-2.3856,2.3732,0;1.735,2.0001,0;4.9791,-.8835,0;3.6126,-1.2475,0;4.6176,2.2151,0;-2.5966,-1.505,0;7.1163,1.3455,0;6.1163,1.3469,0;4.6151,.4831,0;8.1163,1.344,0;4.1138,-.3822,0;0,2.0104,0;5.1163,1.3484,0;.5991,-3.4247,0;1.2422,-4.1905,0;-2.5995,.495,0;2.3803,-1.3797,0;-.3857,-3.5989,0;-1.7313,-1.0038,0;3.2485,.119,0;8.1102,-2.9164,0;8.1225,5.6044,0;6.8111,-2.1676,0;9.4114,-2.1714,0;9.4216,4.8557,0;6.8213,4.8594,0;2.7649,-1.2715,0;1.7981,-.1255,0;6.8122,-.6631,0;9.4147,-.6668,0;9.4205,3.3511,0;6.818,3.3549,0;2.2521,-2.6859,0;-.1939,-1.797,0;-.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;5.2298,-.4508,0;4.7285,-1.3161,0;5.4118,-1.1341,0;3.1799,-.9969,0;4.0452,-1.4981,0;3.3619,-1.6802,0;4.1842,1.9658,0;5.051,2.4645,0;4.3682,2.6485,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;7.1171,1.8455,0;7.1156,.8455,0;6.1156,.8469,0;6.1171,1.8469,0;4.1824,.7337,0;5.0477,.2325,0;8.6163,1.3433,0;0,2.5104,0;
Duplicates	ChEBI31771_m2_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31771_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31771_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31771_m2_s0_p0_t0.sdf