CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2927_p7 (916)

Formula C₃₃H₄₄N₄

MW 496.74

InChIKey RTHNIWHULJBNTJ-DENUAQEMNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 81

Number_Heavy_Atoms 37

Number_Rings 7

Number_Bonds 87

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 4

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.66

logP 5.2461

PSA 36.7

MR 164.529

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 377.2839

PM7_Total_Energy_ev -5377.50513

PM7_Electronic_Energy_ev -64243.47543

PM7_Dipole_Debye 15.90667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.985

PM7_LUMO_Energy_ev -5.543

PM7_COSMO_Area_square_ang 483.87

PM7_COSMO_Volue_cubic_ang 658.87

PM7_Electron_Affinity_ev 5.543

PM7_Ionization_Energy_ev 12.985

PM7_Energy_Gap_ev 7.442

PM7_Global_Hardness_ev 3.721

PM7_Global_Softness_ev 0.26874496103198064

PM7_Chemical_Potential_ev -9.264

PM7_Electronigativity_ev 9.264

PM7_Back_Donation_Energy_ev -0.93025

PM7_Electrophilicity_ev 11.532074173609244

OPENEYE_Name dimethyl-[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[NH+](C)C

Canonical_SMILES C[NH+](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)C

InChI 1/C33H42N4/c1-21-19-25-28(31(2,3)20-21)29(30-23(15-17-36(4)5)22-11-7-9-13-26(22)34-30)32-16-18-37(6)33(25,32)35-27-14-10-8-12-24(27)32/h7-14,19,25,28-29,34-35H,15-18,20H2,1-6H3/p+2/fC33H44N4/h36-37H/q+2

InChI_3D 1S/C33H42N4/c1-21-19-25-28(31(2,3)20-21)29(30-23(15-17-36(4)5)22-11-7-9-13-26(22)34-30)32-16-18-37(6)33(25,32)35-27-14-10-8-12-24(27)32/h7-14,19,25,28-29,34-35H,15-18,20H2,1-6H3/p+2/t25-,28-,29-,32+,33+/m0/s1

AuxInfo 1/1/N:26,27,28,30,31,29,1,2,3,4,5,6,7,8,32,18,33,19,15,17,16,9,11,10,21,12,13,22,20,14,24,23,25,34,35,37,36/E:(2,3)(4,5)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;s12s14;s13s25;s19s25s29;s30s31s33;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;s31;s32;s32;s33;s33;s34;s35;s36;s37;/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;4.5718,-2.8567,0;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;4.4173,-2.3812,0;4.7263,-3.3323,0;5.0473,-2.7023,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;7.8636,1.2873,0;5.5947,2.3367,0;3.1452,-3.3202,0;

Duplicates ChEBI2927_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2927_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2927_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2927_p7.sdf

Formula	C₃₃H₄₄N₄
MW	496.74
InChIKey	RTHNIWHULJBNTJ-DENUAQEMNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	81
Number_Heavy_Atoms	37
Number_Rings	7
Number_Bonds	87
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	4
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.66
logP	5.2461
PSA	36.7
MR	164.529
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	377.2839
PM7_Total_Energy_ev	-5377.50513
PM7_Electronic_Energy_ev	-64243.47543
PM7_Dipole_Debye	15.90667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.985
PM7_LUMO_Energy_ev	-5.543
PM7_COSMO_Area_square_ang	483.87
PM7_COSMO_Volue_cubic_ang	658.87
PM7_Electron_Affinity_ev	5.543
PM7_Ionization_Energy_ev	12.985
PM7_Energy_Gap_ev	7.442
PM7_Global_Hardness_ev	3.721
PM7_Global_Softness_ev	0.26874496103198064
PM7_Chemical_Potential_ev	-9.264
PM7_Electronigativity_ev	9.264
PM7_Back_Donation_Energy_ev	-0.93025
PM7_Electrophilicity_ev	11.532074173609244
OPENEYE_Name	dimethyl-[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[NH+](C)C
Canonical_SMILES	C[NH+](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)C
InChI	1/C33H42N4/c1-21-19-25-28(31(2,3)20-21)29(30-23(15-17-36(4)5)22-11-7-9-13-26(22)34-30)32-16-18-37(6)33(25,32)35-27-14-10-8-12-24(27)32/h7-14,19,25,28-29,34-35H,15-18,20H2,1-6H3/p+2/fC33H44N4/h36-37H/q+2
InChI_3D	1S/C33H42N4/c1-21-19-25-28(31(2,3)20-21)29(30-23(15-17-36(4)5)22-11-7-9-13-26(22)34-30)32-16-18-37(6)33(25,32)35-27-14-10-8-12-24(27)32/h7-14,19,25,28-29,34-35H,15-18,20H2,1-6H3/p+2/t25-,28-,29-,32+,33+/m0/s1
AuxInfo	1/1/N:26,27,28,30,31,29,1,2,3,4,5,6,7,8,32,18,33,19,15,17,16,9,11,10,21,12,13,22,20,14,24,23,25,34,35,37,36/E:(2,3)(4,5)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;s12s14;s13s25;s19s25s29;s30s31s33;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;s31;s32;s32;s33;s33;s34;s35;s36;s37;/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;4.5718,-2.8567,0;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;4.4173,-2.3812,0;4.7263,-3.3323,0;5.0473,-2.7023,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;7.8636,1.2873,0;5.5947,2.3367,0;3.1452,-3.3202,0;
Duplicates	ChEBI2927_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2927_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2927_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2927_p7.sdf