CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5960_p7 (2587)

Formula C₂₃H₄₀NO

MW 346.58

InChIKey UJGXCOFZMJCRLN-AWLLCGTHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 3.4593

PSA 24.67

MR 108.54

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.51659

PM7_Total_Energy_ev -3841.39617

PM7_Electronic_Energy_ev -37542.69459

PM7_Dipole_Debye 25.08532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.109

PM7_LUMO_Energy_ev -3.784

PM7_COSMO_Area_square_ang 374.09

PM7_COSMO_Volue_cubic_ang 480.83

PM7_Electron_Affinity_ev 3.784

PM7_Ionization_Energy_ev 11.109

PM7_Energy_Gap_ev 7.325

PM7_Global_Hardness_ev 3.6625

PM7_Global_Softness_ev 0.27303754266211605

PM7_Chemical_Potential_ev -7.4465

PM7_Electronigativity_ev 7.4465

PM7_Back_Donation_Energy_ev -0.915625

PM7_Electrophilicity_ev 7.570015324232082

OPENEYE_Name [(1~{S})-1-[(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-3-hydroxy-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)O

Canonical_SMILES O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H]([NH+](C)C)C)C)C1)C

InChI 1/C23H39NO/c1-15(24(4)5)19-8-9-20-18-7-6-16-14-17(25)10-12-22(16,2)21(18)11-13-23(19,20)3/h6,15,17-21,25H,7-14H2,1-5H3/p+1/fC23H40NO/h24H/q+1

InChI_3D 1S/C23H39NO/c1-15(24(4)5)19-8-9-20-18-7-6-16-14-17(25)10-12-22(16,2)21(18)11-13-23(19,20)3/h6,15,17-21,25H,7-14H2,1-5H3/p+1/t15-,17-,18-,19+,20-,21-,22-,23+/m0/s1

AuxInfo 1/1/N:20,18,19,21,22,1,3,7,5,8,6,9,10,4,23,2,15,11,14,13,12,16,17,24,25/E:(4,5)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s8;s6;s3;s6s11;s5s11;s7;s4s8;s2s9s12;s10s13s14;s16;s17;;;;s14s20;s21s22s23;s15;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;s25;s24;/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;4.211,5.7751,0;2.8019,5.8952,0;4.0908,4.366,0;3.4464,5.1306,0;-.5953,-1.6456,0;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;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;-1.0876,-1.7334,0;3.0641,4.8083,0;

Duplicates ChEBI5960_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5960_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5960_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5960_p7.sdf

Formula	C₂₃H₄₀NO
MW	346.58
InChIKey	UJGXCOFZMJCRLN-AWLLCGTHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	3.4593
PSA	24.67
MR	108.54
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.51659
PM7_Total_Energy_ev	-3841.39617
PM7_Electronic_Energy_ev	-37542.69459
PM7_Dipole_Debye	25.08532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.109
PM7_LUMO_Energy_ev	-3.784
PM7_COSMO_Area_square_ang	374.09
PM7_COSMO_Volue_cubic_ang	480.83
PM7_Electron_Affinity_ev	3.784
PM7_Ionization_Energy_ev	11.109
PM7_Energy_Gap_ev	7.325
PM7_Global_Hardness_ev	3.6625
PM7_Global_Softness_ev	0.27303754266211605
PM7_Chemical_Potential_ev	-7.4465
PM7_Electronigativity_ev	7.4465
PM7_Back_Donation_Energy_ev	-0.915625
PM7_Electrophilicity_ev	7.570015324232082
OPENEYE_Name	[(1~{S})-1-[(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-3-hydroxy-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)O
Canonical_SMILES	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H]([NH+](C)C)C)C)C1)C
InChI	1/C23H39NO/c1-15(24(4)5)19-8-9-20-18-7-6-16-14-17(25)10-12-22(16,2)21(18)11-13-23(19,20)3/h6,15,17-21,25H,7-14H2,1-5H3/p+1/fC23H40NO/h24H/q+1
InChI_3D	1S/C23H39NO/c1-15(24(4)5)19-8-9-20-18-7-6-16-14-17(25)10-12-22(16,2)21(18)11-13-23(19,20)3/h6,15,17-21,25H,7-14H2,1-5H3/p+1/t15-,17-,18-,19+,20-,21-,22-,23+/m0/s1
AuxInfo	1/1/N:20,18,19,21,22,1,3,7,5,8,6,9,10,4,23,2,15,11,14,13,12,16,17,24,25/E:(4,5)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s8;s6;s3;s6s11;s5s11;s7;s4s8;s2s9s12;s10s13s14;s16;s17;;;;s14s20;s21s22s23;s15;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;s25;s24;/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;4.211,5.7751,0;2.8019,5.8952,0;4.0908,4.366,0;3.4464,5.1306,0;-.5953,-1.6456,0;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;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;-1.0876,-1.7334,0;3.0641,4.8083,0;
Duplicates	ChEBI5960_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5960_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5960_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5960_p7.sdf