CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3156_p7 (1052)

Formula C₃₂H₄₂N₄

MW 482.71

InChIKey PHMBUGRSZKDHNS-LTEYSPDANA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 78

Number_Heavy_Atoms 36

Number_Rings 7

Number_Bonds 84

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 4

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.27

logP 5.2948

PSA 48.87

MR 159.628

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 381.07324

PM7_Total_Energy_ev -5227.62232

PM7_Electronic_Energy_ev -61314.45133

PM7_Dipole_Debye 17.06691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.03

PM7_LUMO_Energy_ev -5.506

PM7_COSMO_Area_square_ang 473.01

PM7_COSMO_Volue_cubic_ang 636.63

PM7_Electron_Affinity_ev 5.506

PM7_Ionization_Energy_ev 13.03

PM7_Energy_Gap_ev 7.524

PM7_Global_Hardness_ev 3.762

PM7_Global_Softness_ev 0.2658160552897395

PM7_Chemical_Potential_ev -9.268

PM7_Electronigativity_ev 9.268

PM7_Back_Donation_Energy_ev -0.9405

PM7_Electrophilicity_ev 11.416244550770866

OPENEYE_Name methyl-[2-[2-[(1~{S},9~{R},10~{S},15~{R},16~{R},19~{R})-12,14,14,19-tetramethyl-8-aza-19-azoniapentacyclo[7.7.3.0^{1,9}.0^{2,7}.0^{10,15}]nonadeca-2,4,6,11-tetraen-16-yl]-1~{H}-indol-3-yl]ethyl]ammonium

SMILES c1ccc2c(c1)c(c([nH]2)C3C4C(C=C(CC4(C)C)C)C56C3(c7ccccc7N5)CC[NH+]6C)CC[NH2+]C

Canonical_SMILES C[NH2+]CCc1c2ccccc2[nH]c1[C@@H]1[C@@H]2[C@@H]([C@@]34[C@]1(CC[N@H+]4C)c1ccccc1N3)C=C(CC2(C)C)C

InChI 1/C32H40N4/c1-20-18-24-27(30(2,3)19-20)28(29-22(14-16-33-4)21-10-6-8-12-25(21)34-29)31-15-17-36(5)32(24,31)35-26-13-9-7-11-23(26)31/h6-13,18,24,27-28,33-35H,14-17,19H2,1-5H3/p+2/fC32H42N4/h33,36H/q+2

InChI_3D 1S/C32H40N4/c1-20-18-24-27(30(2,3)19-20)28(29-22(14-16-33-4)21-10-6-8-12-25(21)34-29)31-15-17-36(5)32(24,31)35-26-13-9-7-11-23(26)31/h6-13,18,24,27-28,33-35H,14-17,19H2,1-5H3/p+2/t24-,27-,28-,31+,32+/m0/s1

AuxInfo 1/1/N:26,27,28,30,29,1,2,3,4,5,6,7,8,31,18,32,19,15,17,16,9,11,10,21,12,13,22,20,14,24,23,25,36,33,34,35/E:(2,3)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;d11;;d15;s16;;s18;s14;s15;s20s21;s10s18s20;s17s22;s21s23;s16;s24;s24;;;s11;s31;s12s14;s13s25;s19s25s29;s30s32;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;s17;s18;s18;s19;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s34;s36;s35;s36;/rC:;7.3877,-2.0308,0;0,1.0058,0;8.3012,-1.624,0;.868,-.4978,0;6.5787,-1.4431,0;.868,1.5138,0;8.4057,-.6295,0;1.736,-.0012,0;6.6831,-.4486,0;2.6938,-.3125,0;1.736,1.0058,0;7.5967,-.0418,0;3.2858,.5023,0;5.9492,2.8982,0;5.1402,3.486,0;4.2266,3.0792,0;5.0358,.5024,0;4.9312,1.4969,0;5.0358,.5024,0;5.8447,1.9037,0;4.9312,1.4969,0;6.014,.2945,0;4.1222,2.0847,0;6.5139,1.1606,0;5.2446,4.4805,0;2.4399,2.5669,0;3.6838,1.1858,0;7.2605,2.9324,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;7.4921,.9527,0;5.8447,1.9037,0;3.6207,-3.1657,0;-.4327,-.2506,0;7.3355,-2.5281,0;-.4337,1.2545,0;8.7058,-1.9179,0;.8677,-.9978,0;6.1219,-1.6465,0;.868,2.0138,0;8.8625,-.4261,0;6.406,3.1016,0;4.1056,3.5643,0;3.7279,3.0443,0;4.5358,.5024,0;4.9836,.0051,0;4.7767,1.9724,0;4.4421,1.3929,0;4.9836,.0051,0;5.7408,1.4146,0;5.3642,1.2469,0;5.7419,4.4283,0;4.7474,4.5327,0;5.2969,4.9778,0;2.5777,3.0476,0;2.3021,2.0863,0;1.9593,2.7047,0;3.2344,1.405,0;4.1333,.9667,0;3.4647,.7364,0;7.5544,2.5279,0;6.9665,3.3369,0;7.6649,3.2263,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;7.8636,1.2873,0;3.1452,-3.3202,0;5.5947,2.3367,0;4.0962,-3.0112,0;

Duplicates ChEBI3156_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3156_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3156_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3156_p7.sdf

Formula	C₃₂H₄₂N₄
MW	482.71
InChIKey	PHMBUGRSZKDHNS-LTEYSPDANA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	78
Number_Heavy_Atoms	36
Number_Rings	7
Number_Bonds	84
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	4
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.27
logP	5.2948
PSA	48.87
MR	159.628
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	381.07324
PM7_Total_Energy_ev	-5227.62232
PM7_Electronic_Energy_ev	-61314.45133
PM7_Dipole_Debye	17.06691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.03
PM7_LUMO_Energy_ev	-5.506
PM7_COSMO_Area_square_ang	473.01
PM7_COSMO_Volue_cubic_ang	636.63
PM7_Electron_Affinity_ev	5.506
PM7_Ionization_Energy_ev	13.03
PM7_Energy_Gap_ev	7.524
PM7_Global_Hardness_ev	3.762
PM7_Global_Softness_ev	0.2658160552897395
PM7_Chemical_Potential_ev	-9.268
PM7_Electronigativity_ev	9.268
PM7_Back_Donation_Energy_ev	-0.9405
PM7_Electrophilicity_ev	11.416244550770866
OPENEYE_Name	methyl-[2-[2-[(1~{S},9~{R},10~{S},15~{R},16~{R},19~{R})-12,14,14,19-tetramethyl-8-aza-19-azoniapentacyclo[7.7.3.0^{1,9}.0^{2,7}.0^{10,15}]nonadeca-2,4,6,11-tetraen-16-yl]-1~{H}-indol-3-yl]ethyl]ammonium
SMILES	c1ccc2c(c1)c(c([nH]2)C3C4C(C=C(CC4(C)C)C)C56C3(c7ccccc7N5)CC[NH+]6C)CC[NH2+]C
Canonical_SMILES	C[NH2+]CCc1c2ccccc2[nH]c1[C@@H]1[C@@H]2[C@@H]([C@@]34[C@]1(CC[N@H+]4C)c1ccccc1N3)C=C(CC2(C)C)C
InChI	1/C32H40N4/c1-20-18-24-27(30(2,3)19-20)28(29-22(14-16-33-4)21-10-6-8-12-25(21)34-29)31-15-17-36(5)32(24,31)35-26-13-9-7-11-23(26)31/h6-13,18,24,27-28,33-35H,14-17,19H2,1-5H3/p+2/fC32H42N4/h33,36H/q+2
InChI_3D	1S/C32H40N4/c1-20-18-24-27(30(2,3)19-20)28(29-22(14-16-33-4)21-10-6-8-12-25(21)34-29)31-15-17-36(5)32(24,31)35-26-13-9-7-11-23(26)31/h6-13,18,24,27-28,33-35H,14-17,19H2,1-5H3/p+2/t24-,27-,28-,31+,32+/m0/s1
AuxInfo	1/1/N:26,27,28,30,29,1,2,3,4,5,6,7,8,31,18,32,19,15,17,16,9,11,10,21,12,13,22,20,14,24,23,25,36,33,34,35/E:(2,3)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;d11;;d15;s16;;s18;s14;s15;s20s21;s10s18s20;s17s22;s21s23;s16;s24;s24;;;s11;s31;s12s14;s13s25;s19s25s29;s30s32;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;s17;s18;s18;s19;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s34;s36;s35;s36;/rC:;7.3877,-2.0308,0;0,1.0058,0;8.3012,-1.624,0;.868,-.4978,0;6.5787,-1.4431,0;.868,1.5138,0;8.4057,-.6295,0;1.736,-.0012,0;6.6831,-.4486,0;2.6938,-.3125,0;1.736,1.0058,0;7.5967,-.0418,0;3.2858,.5023,0;5.9492,2.8982,0;5.1402,3.486,0;4.2266,3.0792,0;5.0358,.5024,0;4.9312,1.4969,0;5.0358,.5024,0;5.8447,1.9037,0;4.9312,1.4969,0;6.014,.2945,0;4.1222,2.0847,0;6.5139,1.1606,0;5.2446,4.4805,0;2.4399,2.5669,0;3.6838,1.1858,0;7.2605,2.9324,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;7.4921,.9527,0;5.8447,1.9037,0;3.6207,-3.1657,0;-.4327,-.2506,0;7.3355,-2.5281,0;-.4337,1.2545,0;8.7058,-1.9179,0;.8677,-.9978,0;6.1219,-1.6465,0;.868,2.0138,0;8.8625,-.4261,0;6.406,3.1016,0;4.1056,3.5643,0;3.7279,3.0443,0;4.5358,.5024,0;4.9836,.0051,0;4.7767,1.9724,0;4.4421,1.3929,0;4.9836,.0051,0;5.7408,1.4146,0;5.3642,1.2469,0;5.7419,4.4283,0;4.7474,4.5327,0;5.2969,4.9778,0;2.5777,3.0476,0;2.3021,2.0863,0;1.9593,2.7047,0;3.2344,1.405,0;4.1333,.9667,0;3.4647,.7364,0;7.5544,2.5279,0;6.9665,3.3369,0;7.6649,3.2263,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;7.8636,1.2873,0;3.1452,-3.3202,0;5.5947,2.3367,0;4.0962,-3.0112,0;
Duplicates	ChEBI3156_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3156_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3156_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3156_p7.sdf