CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9184_p0 (4143)

Formula C₂₇H₄₈N₂O₂

MW 432.69

InChIKey SSDNUGHQUZHHEE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 13

ONatoms 4

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.4

logP 4.9675

PSA 78.51

MR 132.561

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.98612

PM7_Total_Energy_ev -4929.55072

PM7_Electronic_Energy_ev -52492.64433

PM7_Dipole_Debye 2.09345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev 2.707

PM7_COSMO_Area_square_ang 445.62

PM7_COSMO_Volue_cubic_ang 583.35

PM7_Electron_Affinity_ev -2.707

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 11.521

PM7_Global_Hardness_ev 5.7605

PM7_Global_Softness_ev 0.17359604201024217

PM7_Chemical_Potential_ev -3.0535

PM7_Electronigativity_ev 3.0535

PM7_Back_Donation_Energy_ev -1.440125

PM7_Electrophilicity_ev 0.8092927914243555

OPENEYE_Name (2~{R},3~{S},5~{R})-2-[(1~{S})-1-[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},16~{R},17~{R})-3-amino-16-hydroxy-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]-5-methyl-piperidin-3-ol

SMILES C1CC2C(CCC3(C2CC(C3C(C4C(CC(CN4)C)O)C)O)C)C5(C1CC(CC5)N)C

Canonical_SMILES N[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]1NC[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

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/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24+,25-,26+,27+/m1/s1

AuxInfo 1/0/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/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.4361,4.2588,0;5.5696,4.7679,0;3.8163,2.7596,0;6.4165,1.2517,0;2.944,3.2729,0;5.5458,1.7548,0;7.2937,2.7496,0;2.9683,6.2982,0;;-.8675,1.5027,0;6.4312,3.2589,0;4.6958,4.2719,0;4.6895,3.2618,0;3.8289,4.7816,0;-.8675,.4975,0;2.0775,4.7869,0;7.2905,1.7492,0;2.0898,5.7997,0;.8675,.4975,0;.8675,1.5027,0;5.5579,2.7603,0;2.9505,4.2831,0;-1.4629,-1.1481,0;5.5604,3.7603,0;2.9541,5.2831,0;.5342,3.4905,0;1.4725,3.1448,0;0,2.0104,0;9.0152,2.0458,0;.3633,5.5141,0;2.5912,.7997,0;6.6103,4.7275,0;6.928,4.1691,0;5.2511,5.1533,0;5.8939,5.1485,0;4.1361,2.3753,0;3.4925,2.3785,0;6.7363,.8674,0;6.0943,.8694,0;2.7694,2.8044,0;2.4523,3.3632,0;5.3728,1.2857,0;5.0541,1.8456,0;7.4683,3.2182,0;7.7856,2.6602,0;2.7216,6.7331,0;3.4032,6.545,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;6.4276,2.7589,0;4.2611,4.0249,0;4.689,2.7618,0;4.1852,5.1324,0;-1.36,.5838,0;1.5858,4.8777,0;7.4591,1.2784,0;1.9231,6.271,0;1.0376,.0273,0;1.3597,1.4149,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;5.0604,3.7615,0;6.0604,3.7591,0;5.5616,4.2603,0;2.4541,5.2849,0;3.4541,5.2813,0;2.956,5.7831,0;.3613,3.0213,0;.065,3.6634,0;.707,3.9597,0;1.9417,2.9719,0;0,2.5104,0;9.1882,2.5149,0;9.3349,1.6614,0;.046,5.9005,0;2.9122,.4164,0;

Duplicates ChEBI9184_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9184_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9184_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9184_p0.sdf

Formula	C₂₇H₄₈N₂O₂
MW	432.69
InChIKey	SSDNUGHQUZHHEE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	13
ONatoms	4
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.4
logP	4.9675
PSA	78.51
MR	132.561
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.98612
PM7_Total_Energy_ev	-4929.55072
PM7_Electronic_Energy_ev	-52492.64433
PM7_Dipole_Debye	2.09345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	2.707
PM7_COSMO_Area_square_ang	445.62
PM7_COSMO_Volue_cubic_ang	583.35
PM7_Electron_Affinity_ev	-2.707
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	11.521
PM7_Global_Hardness_ev	5.7605
PM7_Global_Softness_ev	0.17359604201024217
PM7_Chemical_Potential_ev	-3.0535
PM7_Electronigativity_ev	3.0535
PM7_Back_Donation_Energy_ev	-1.440125
PM7_Electrophilicity_ev	0.8092927914243555
OPENEYE_Name	(2~{R},3~{S},5~{R})-2-[(1~{S})-1-[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},16~{R},17~{R})-3-amino-16-hydroxy-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]-5-methyl-piperidin-3-ol
SMILES	C1CC2C(CCC3(C2CC(C3C(C4C(CC(CN4)C)O)C)O)C)C5(C1CC(CC5)N)C
Canonical_SMILES	N[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]1NC[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
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/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24+,25-,26+,27+/m1/s1
AuxInfo	1/0/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/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.4361,4.2588,0;5.5696,4.7679,0;3.8163,2.7596,0;6.4165,1.2517,0;2.944,3.2729,0;5.5458,1.7548,0;7.2937,2.7496,0;2.9683,6.2982,0;;-.8675,1.5027,0;6.4312,3.2589,0;4.6958,4.2719,0;4.6895,3.2618,0;3.8289,4.7816,0;-.8675,.4975,0;2.0775,4.7869,0;7.2905,1.7492,0;2.0898,5.7997,0;.8675,.4975,0;.8675,1.5027,0;5.5579,2.7603,0;2.9505,4.2831,0;-1.4629,-1.1481,0;5.5604,3.7603,0;2.9541,5.2831,0;.5342,3.4905,0;1.4725,3.1448,0;0,2.0104,0;9.0152,2.0458,0;.3633,5.5141,0;2.5912,.7997,0;6.6103,4.7275,0;6.928,4.1691,0;5.2511,5.1533,0;5.8939,5.1485,0;4.1361,2.3753,0;3.4925,2.3785,0;6.7363,.8674,0;6.0943,.8694,0;2.7694,2.8044,0;2.4523,3.3632,0;5.3728,1.2857,0;5.0541,1.8456,0;7.4683,3.2182,0;7.7856,2.6602,0;2.7216,6.7331,0;3.4032,6.545,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;6.4276,2.7589,0;4.2611,4.0249,0;4.689,2.7618,0;4.1852,5.1324,0;-1.36,.5838,0;1.5858,4.8777,0;7.4591,1.2784,0;1.9231,6.271,0;1.0376,.0273,0;1.3597,1.4149,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;5.0604,3.7615,0;6.0604,3.7591,0;5.5616,4.2603,0;2.4541,5.2849,0;3.4541,5.2813,0;2.956,5.7831,0;.3613,3.0213,0;.065,3.6634,0;.707,3.9597,0;1.9417,2.9719,0;0,2.5104,0;9.1882,2.5149,0;9.3349,1.6614,0;.046,5.9005,0;2.9122,.4164,0;
Duplicates	ChEBI9184_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9184_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9184_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9184_p0.sdf