CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9184_p7 (4144)

Formula C₂₇H₅₀N₂O₂

MW 434.7

InChIKey SSDNUGHQUZHHEE-AMRZXBGVNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 81

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 13

ONatoms 4

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.4

logP 3.7646

PSA 84.71

MR 134.781

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.82164

PM7_Total_Energy_ev -4942.8296

PM7_Electronic_Energy_ev -53479.62533

PM7_Dipole_Debye 17.84132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.853

PM7_LUMO_Energy_ev -4.935

PM7_COSMO_Area_square_ang 447.73

PM7_COSMO_Volue_cubic_ang 583.27

PM7_Electron_Affinity_ev 4.935

PM7_Ionization_Energy_ev 14.853

PM7_Energy_Gap_ev 9.918

PM7_Global_Hardness_ev 4.959

PM7_Global_Softness_ev 0.20165355918531963

PM7_Chemical_Potential_ev -9.894

PM7_Electronigativity_ev 9.894

PM7_Back_Donation_Energy_ev -1.23975

PM7_Electrophilicity_ev 9.870058076225046

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

SMILES C1CC2C(CCC3(C2CC(C3C(C4C(CC(C[NH2+]4)C)O)C)O)C)C5(C1CC(CC5)[NH3+])C

Canonical_SMILES [NH3+][C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2[C@@H]([C@H]1[NH2+]C[C@@H](C[C@@H]1O)C)C)O)C)C

InChI 1/C27H48N2O2/c1-15-11-23(31)25(29-14-15)16(2)24-22(30)13-21-19-6-5-17-12-18(28)7-9-26(17,3)20(19)8-10-27(21,24)4/h15-25,29-31H,5-14,28H2,1-4H3/p+2/fC27H50N2O2/h28-29H/q+2

InChI_3D 1S/C27H48N2O2/c1-15-11-23(31)25(29-14-15)16(2)24-22(30)13-21-19-6-5-17-12-18(28)7-9-26(17,3)20(19)8-10-27(21,24)4/h15-25,29-31H,5-14,28H2,1-4H3/p+2/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24+,25-,26+,27+/m1/s1

AuxInfo 1/1/N:23,26,24,25,1,2,4,3,6,5,9,7,8,10,15,27,11,17,12,13,14,18,19,16,20,21,22,29,28,30,31/F:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;;;s1s7;s2;s3s12;s8s12;s9s10;;s4s7;s8s16;s9;s19;s6s11s13;s5s14s16;s15;s21;s22;;s16s20s26;s10s20;s17;s18;s19;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s29;s29;s30;s31;s28;s29;/rC:5.5406,6.1992,0;5.3659,5.2095,0;2.7,5.1782,0;3.2396,8.1352,0;2.5247,4.1814,0;3.0575,7.1463,0;4.9486,7.8309,0;4.8426,2.2372,0;;-.8675,1.5027,0;4.7765,6.8442,0;4.4214,4.8664,0;3.6487,5.5169,0;4.2468,3.876,0;-.8675,.4975,0;3.1146,2.5398,0;4.1852,8.4775,0;3.8933,1.8921,0;.8675,.4975,0;.8675,1.5027,0;3.8305,6.5031,0;3.2976,3.531,0;-1.4629,-1.1481,0;4.5931,5.8562,0;4.0609,2.885,0;.5342,3.4905,0;1.4725,3.1448,0;0,2.0104,0;5.5299,9.5975,0;4.77,.3776,0;1.4629,-1.1481,0;6.0102,6.0276,0;5.7915,6.6317,0;5.4524,4.717,0;5.8659,5.2093,0;2.6151,5.671,0;2.2,5.1791,0;3.1546,8.628,0;2.7396,8.138,0;2.0549,4.3525,0;2.2744,3.7486,0;2.5883,7.319,0;2.8076,6.7132,0;5.4184,7.6597,0;5.1997,8.2633,0;5.0134,1.7672,0;5.3125,2.408,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.3937,7.1658,0;3.9515,4.6958,0;3.2679,5.841,0;4.745,3.9195,0;-1.36,.5838,0;2.8647,2.1067,0;3.9363,8.9112,0;3.5111,1.5696,0;1.36,.5838,0;1.3597,1.4149,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;4.2696,5.4749,0;4.9165,6.2375,0;4.9743,5.5327,0;3.7379,2.5033,0;4.3839,3.2666,0;4.4426,2.562,0;.3613,3.0213,0;.065,3.6634,0;.707,3.9597,0;1.6454,3.614,0;-.3221,2.3928,0;5.8498,9.2133,0;5.2099,9.9817,0;4.5205,-.0557,0;1.9551,-1.2359,0;.3221,2.3928,0;5.9141,9.9175,0;

Duplicates ChEBI9184_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9184_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9184_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9184_p7.sdf

Formula	C₂₇H₅₀N₂O₂
MW	434.7
InChIKey	SSDNUGHQUZHHEE-AMRZXBGVNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	81
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	13
ONatoms	4
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.4
logP	3.7646
PSA	84.71
MR	134.781
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.82164
PM7_Total_Energy_ev	-4942.8296
PM7_Electronic_Energy_ev	-53479.62533
PM7_Dipole_Debye	17.84132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.853
PM7_LUMO_Energy_ev	-4.935
PM7_COSMO_Area_square_ang	447.73
PM7_COSMO_Volue_cubic_ang	583.27
PM7_Electron_Affinity_ev	4.935
PM7_Ionization_Energy_ev	14.853
PM7_Energy_Gap_ev	9.918
PM7_Global_Hardness_ev	4.959
PM7_Global_Softness_ev	0.20165355918531963
PM7_Chemical_Potential_ev	-9.894
PM7_Electronigativity_ev	9.894
PM7_Back_Donation_Energy_ev	-1.23975
PM7_Electrophilicity_ev	9.870058076225046
OPENEYE_Name	[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},16~{R},17~{R})-16-hydroxy-17-[(1~{S})-1-[(2~{R},3~{S},5~{R})-3-hydroxy-5-methyl-piperidin-1-ium-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]ammonium
SMILES	C1CC2C(CCC3(C2CC(C3C(C4C(CC(C[NH2+]4)C)O)C)O)C)C5(C1CC(CC5)[NH3+])C
Canonical_SMILES	[NH3+][C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2[C@@H]([C@H]1[NH2+]C[C@@H](C[C@@H]1O)C)C)O)C)C
InChI	1/C27H48N2O2/c1-15-11-23(31)25(29-14-15)16(2)24-22(30)13-21-19-6-5-17-12-18(28)7-9-26(17,3)20(19)8-10-27(21,24)4/h15-25,29-31H,5-14,28H2,1-4H3/p+2/fC27H50N2O2/h28-29H/q+2
InChI_3D	1S/C27H48N2O2/c1-15-11-23(31)25(29-14-15)16(2)24-22(30)13-21-19-6-5-17-12-18(28)7-9-26(17,3)20(19)8-10-27(21,24)4/h15-25,29-31H,5-14,28H2,1-4H3/p+2/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24+,25-,26+,27+/m1/s1
AuxInfo	1/1/N:23,26,24,25,1,2,4,3,6,5,9,7,8,10,15,27,11,17,12,13,14,18,19,16,20,21,22,29,28,30,31/F:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;;;s1s7;s2;s3s12;s8s12;s9s10;;s4s7;s8s16;s9;s19;s6s11s13;s5s14s16;s15;s21;s22;;s16s20s26;s10s20;s17;s18;s19;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s29;s29;s30;s31;s28;s29;/rC:5.5406,6.1992,0;5.3659,5.2095,0;2.7,5.1782,0;3.2396,8.1352,0;2.5247,4.1814,0;3.0575,7.1463,0;4.9486,7.8309,0;4.8426,2.2372,0;;-.8675,1.5027,0;4.7765,6.8442,0;4.4214,4.8664,0;3.6487,5.5169,0;4.2468,3.876,0;-.8675,.4975,0;3.1146,2.5398,0;4.1852,8.4775,0;3.8933,1.8921,0;.8675,.4975,0;.8675,1.5027,0;3.8305,6.5031,0;3.2976,3.531,0;-1.4629,-1.1481,0;4.5931,5.8562,0;4.0609,2.885,0;.5342,3.4905,0;1.4725,3.1448,0;0,2.0104,0;5.5299,9.5975,0;4.77,.3776,0;1.4629,-1.1481,0;6.0102,6.0276,0;5.7915,6.6317,0;5.4524,4.717,0;5.8659,5.2093,0;2.6151,5.671,0;2.2,5.1791,0;3.1546,8.628,0;2.7396,8.138,0;2.0549,4.3525,0;2.2744,3.7486,0;2.5883,7.319,0;2.8076,6.7132,0;5.4184,7.6597,0;5.1997,8.2633,0;5.0134,1.7672,0;5.3125,2.408,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.3937,7.1658,0;3.9515,4.6958,0;3.2679,5.841,0;4.745,3.9195,0;-1.36,.5838,0;2.8647,2.1067,0;3.9363,8.9112,0;3.5111,1.5696,0;1.36,.5838,0;1.3597,1.4149,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;4.2696,5.4749,0;4.9165,6.2375,0;4.9743,5.5327,0;3.7379,2.5033,0;4.3839,3.2666,0;4.4426,2.562,0;.3613,3.0213,0;.065,3.6634,0;.707,3.9597,0;1.6454,3.614,0;-.3221,2.3928,0;5.8498,9.2133,0;5.2099,9.9817,0;4.5205,-.0557,0;1.9551,-1.2359,0;.3221,2.3928,0;5.9141,9.9175,0;
Duplicates	ChEBI9184_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9184_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9184_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9184_p7.sdf