CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6145_p7 (2711)

Formula C₂₅H₄₆N₂

MW 374.65

InChIKey YTNIUPZRMQLHNV-SDJQCRFKNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 73

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.56

logP 2.6115

PSA 8.88

MR 121.146

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 277.0027

PM7_Total_Energy_ev -4051.08311

PM7_Electronic_Energy_ev -42218.00042

PM7_Dipole_Debye 3.09025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.078

PM7_LUMO_Energy_ev -5.184

PM7_COSMO_Area_square_ang 414.51

PM7_COSMO_Volue_cubic_ang 534.96

PM7_Electron_Affinity_ev 5.184

PM7_Ionization_Energy_ev 14.078

PM7_Energy_Gap_ev 8.894

PM7_Global_Hardness_ev 4.447

PM7_Global_Softness_ev 0.22487069934787496

PM7_Chemical_Potential_ev -9.631

PM7_Electronigativity_ev 9.631

PM7_Back_Donation_Energy_ev -1.11175

PM7_Electrophilicity_ev 10.429071396447043

OPENEYE_Name [(1~{S})-1-[(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-3-(dimethylammonio)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]ethyl]-dimethyl-ammonium

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)[NH+](C)C)C)C)[NH+](C)C

Canonical_SMILES C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)[NH+](C)C)[NH+](C)C

InChI 1/C25H44N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h8,17,19-23H,9-16H2,1-7H3/p+2/fC25H46N2/h26-27H/q+2

InChI_3D 1S/C25H44N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h8,17,19-23H,9-16H2,1-7H3/p+2/t17-,19-,20-,21+,22-,23-,24-,25+/m0/s1

AuxInfo 1/1/N:20,18,19,23,24,21,22,1,3,7,5,8,6,9,10,4,25,2,15,11,14,13,12,16,17,27,26/E:(4,5)(6,7)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s8;s6;s3;s6s11;s5s11;s7;s4s8;s2s9s12;s10s13s14;s16;s17;;;;;;s14s20;s15s21s22;s23s24s25;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;/rC:2.6037,-.4989,0;1.7371,0,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;-1.5357,-1.3054,0;-.9355,-2.586,0;4.211,5.7751,0;2.8019,5.8952,0;4.0908,4.366,0;-.5953,-1.6456,0;3.4464,5.1306,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;-1.7058,-1.7756,0;-2.0059,-1.1353,0;-1.3656,-.8353,0;-1.4057,-2.4159,0;-1.1056,-3.0562,0;-.4653,-2.7561,0;4.5332,5.3928,0;3.8887,6.1574,0;4.5933,6.0973,0;3.1842,6.2175,0;2.4196,5.573,0;2.4796,6.2775,0;3.7085,4.0437,0;-.1251,-1.8157,0;3.0641,4.8083,0;

Duplicates ChEBI6145_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6145_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6145_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6145_p7.sdf

Formula	C₂₅H₄₆N₂
MW	374.65
InChIKey	YTNIUPZRMQLHNV-SDJQCRFKNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	73
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.56
logP	2.6115
PSA	8.88
MR	121.146
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	277.0027
PM7_Total_Energy_ev	-4051.08311
PM7_Electronic_Energy_ev	-42218.00042
PM7_Dipole_Debye	3.09025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.078
PM7_LUMO_Energy_ev	-5.184
PM7_COSMO_Area_square_ang	414.51
PM7_COSMO_Volue_cubic_ang	534.96
PM7_Electron_Affinity_ev	5.184
PM7_Ionization_Energy_ev	14.078
PM7_Energy_Gap_ev	8.894
PM7_Global_Hardness_ev	4.447
PM7_Global_Softness_ev	0.22487069934787496
PM7_Chemical_Potential_ev	-9.631
PM7_Electronigativity_ev	9.631
PM7_Back_Donation_Energy_ev	-1.11175
PM7_Electrophilicity_ev	10.429071396447043
OPENEYE_Name	[(1~{S})-1-[(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-3-(dimethylammonio)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]ethyl]-dimethyl-ammonium
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)[NH+](C)C)C)C)[NH+](C)C
Canonical_SMILES	C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)[NH+](C)C)[NH+](C)C
InChI	1/C25H44N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h8,17,19-23H,9-16H2,1-7H3/p+2/fC25H46N2/h26-27H/q+2
InChI_3D	1S/C25H44N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h8,17,19-23H,9-16H2,1-7H3/p+2/t17-,19-,20-,21+,22-,23-,24-,25+/m0/s1
AuxInfo	1/1/N:20,18,19,23,24,21,22,1,3,7,5,8,6,9,10,4,25,2,15,11,14,13,12,16,17,27,26/E:(4,5)(6,7)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s8;s6;s3;s6s11;s5s11;s7;s4s8;s2s9s12;s10s13s14;s16;s17;;;;;;s14s20;s15s21s22;s23s24s25;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;/rC:2.6037,-.4989,0;1.7371,0,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;-1.5357,-1.3054,0;-.9355,-2.586,0;4.211,5.7751,0;2.8019,5.8952,0;4.0908,4.366,0;-.5953,-1.6456,0;3.4464,5.1306,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;-1.7058,-1.7756,0;-2.0059,-1.1353,0;-1.3656,-.8353,0;-1.4057,-2.4159,0;-1.1056,-3.0562,0;-.4653,-2.7561,0;4.5332,5.3928,0;3.8887,6.1574,0;4.5933,6.0973,0;3.1842,6.2175,0;2.4196,5.573,0;2.4796,6.2775,0;3.7085,4.0437,0;-.1251,-1.8157,0;3.0641,4.8083,0;
Duplicates	ChEBI6145_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6145_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6145_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6145_p7.sdf