CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9455_p7 (4312)

Formula C₂₃H₄₂NO₂

MW 364.59

InChIKey QTNGLMWAVBOBLJ-HXLYIWFVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.73

logP 2.51

PSA 44.9

MR 110.176

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.31173

PM7_Total_Energy_ev -4164.20272

PM7_Electronic_Energy_ev -41224.04492

PM7_Dipole_Debye 25.95306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.763

PM7_LUMO_Energy_ev -3.785

PM7_COSMO_Area_square_ang 381.45

PM7_COSMO_Volue_cubic_ang 497.26

PM7_Electron_Affinity_ev 3.785

PM7_Ionization_Energy_ev 11.763

PM7_Energy_Gap_ev 7.978

PM7_Global_Hardness_ev 3.989

PM7_Global_Softness_ev 0.25068939583855604

PM7_Chemical_Potential_ev -7.774

PM7_Electronigativity_ev 7.774

PM7_Back_Donation_Energy_ev -0.99725

PM7_Electrophilicity_ev 7.5752163449486085

OPENEYE_Name [(1~{S})-1-[(3~{S},4~{S},5~{R},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]ethyl]-dimethyl-ammonium

SMILES C1CC2C(C(CCC2(C3C1C4CCC(C4(CC3)C)C(C)[NH+](C)C)C)O)O

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

InChI 1/C23H41NO2/c1-14(24(4)5)16-8-9-17-15-6-7-19-21(26)20(25)11-13-23(19,3)18(15)10-12-22(16,17)2/h14-21,25-26H,6-13H2,1-5H3/p+1/fC23H42NO2/h24H/q+1

InChI_3D 1S/C23H41NO2/c1-14(24(4)5)16-8-9-17-15-6-7-19-21(26)20(25)11-13-23(19,3)18(15)10-12-22(16,17)2/h14-21,25-26H,6-13H2,1-5H3/p+1/t14-,15-,16+,17-,18-,19-,20-,21-,22+,23+/m0/s1

AuxInfo 1/1/N:20,19,18,21,22,1,2,5,3,4,6,7,8,23,9,13,10,11,12,14,15,17,16,24,25,26/E:(4,5)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;;s4;s6;s1;s3s9;s4s9;s2;s5;s6;s12s14;s8s11s12;s7s10s13;s16;s17;;;;s13s20;s21s22s23;s14;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s25;s26;s24;/rC:3.4748,.0023,0;2.6037,-.4989,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;.8679,-.4977,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.211,5.7751,0;5.6201,5.6549,0;4.0908,4.366,0;4.8555,5.0105,0;-.5953,-1.6456,0;1.9909,-1.8399,0;3.9673,.0885,0;3.6452,-.4678,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5054,0;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;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;.5468,-.881,0;.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;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;4.5933,6.0973,0;3.8287,5.4528,0;3.8887,6.1574,0;5.2978,6.0373,0;5.9423,5.2726,0;6.0024,5.9772,0;3.7085,4.0437,0;-1.0876,-1.7334,0;1.8192,-2.3095,0;5.1777,4.6282,0;

Duplicates ChEBI9455_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9455_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9455_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9455_p7.sdf

Formula	C₂₃H₄₂NO₂
MW	364.59
InChIKey	QTNGLMWAVBOBLJ-HXLYIWFVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.73
logP	2.51
PSA	44.9
MR	110.176
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.31173
PM7_Total_Energy_ev	-4164.20272
PM7_Electronic_Energy_ev	-41224.04492
PM7_Dipole_Debye	25.95306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.763
PM7_LUMO_Energy_ev	-3.785
PM7_COSMO_Area_square_ang	381.45
PM7_COSMO_Volue_cubic_ang	497.26
PM7_Electron_Affinity_ev	3.785
PM7_Ionization_Energy_ev	11.763
PM7_Energy_Gap_ev	7.978
PM7_Global_Hardness_ev	3.989
PM7_Global_Softness_ev	0.25068939583855604
PM7_Chemical_Potential_ev	-7.774
PM7_Electronigativity_ev	7.774
PM7_Back_Donation_Energy_ev	-0.99725
PM7_Electrophilicity_ev	7.5752163449486085
OPENEYE_Name	[(1~{S})-1-[(3~{S},4~{S},5~{R},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]ethyl]-dimethyl-ammonium
SMILES	C1CC2C(C(CCC2(C3C1C4CCC(C4(CC3)C)C(C)[NH+](C)C)C)O)O
Canonical_SMILES	O[C@H]1CC[C@]2([C@H]([C@@H]1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([NH+](C)C)C)C)C
InChI	1/C23H41NO2/c1-14(24(4)5)16-8-9-17-15-6-7-19-21(26)20(25)11-13-23(19,3)18(15)10-12-22(16,17)2/h14-21,25-26H,6-13H2,1-5H3/p+1/fC23H42NO2/h24H/q+1
InChI_3D	1S/C23H41NO2/c1-14(24(4)5)16-8-9-17-15-6-7-19-21(26)20(25)11-13-23(19,3)18(15)10-12-22(16,17)2/h14-21,25-26H,6-13H2,1-5H3/p+1/t14-,15-,16+,17-,18-,19-,20-,21-,22+,23+/m0/s1
AuxInfo	1/1/N:20,19,18,21,22,1,2,5,3,4,6,7,8,23,9,13,10,11,12,14,15,17,16,24,25,26/E:(4,5)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;;s4;s6;s1;s3s9;s4s9;s2;s5;s6;s12s14;s8s11s12;s7s10s13;s16;s17;;;;s13s20;s21s22s23;s14;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s25;s26;s24;/rC:3.4748,.0023,0;2.6037,-.4989,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;.8679,-.4977,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.211,5.7751,0;5.6201,5.6549,0;4.0908,4.366,0;4.8555,5.0105,0;-.5953,-1.6456,0;1.9909,-1.8399,0;3.9673,.0885,0;3.6452,-.4678,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5054,0;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;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;.5468,-.881,0;.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;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;4.5933,6.0973,0;3.8287,5.4528,0;3.8887,6.1574,0;5.2978,6.0373,0;5.9423,5.2726,0;6.0024,5.9772,0;3.7085,4.0437,0;-1.0876,-1.7334,0;1.8192,-2.3095,0;5.1777,4.6282,0;
Duplicates	ChEBI9455_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9455_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9455_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9455_p7.sdf