CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181012_t0 (96731)

Formula C₂₀H₂₅NO₂

MW 311.42

InChIKey WUQMVSOZWZOUJR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 3.83718

PSA 61.09

MR 89.7388

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.75975

PM7_Total_Energy_ev -3571.10118

PM7_Electronic_Energy_ev -29496.20518

PM7_Dipole_Debye 3.5646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.023

PM7_LUMO_Energy_ev -0.008

PM7_COSMO_Area_square_ang 326.38

PM7_COSMO_Volue_cubic_ang 394.32

PM7_Electron_Affinity_ev 0.008

PM7_Ionization_Energy_ev 9.023

PM7_Energy_Gap_ev 9.015

PM7_Global_Hardness_ev 4.5075

PM7_Global_Softness_ev 0.2218524681087077

PM7_Chemical_Potential_ev -4.5155

PM7_Electronigativity_ev 4.5155

PM7_Back_Donation_Energy_ev -1.126875

PM7_Electrophilicity_ev 2.2617570992789795

OPENEYE_Name 2-[(8~{S},13~{S},14~{S},17~{R})-17-hydroxy-13-methyl-3-oxo-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile

SMILES C(#N)CC1(CCC2C1(CC=C3C2CCC4=C3CCC(=O)C4)C)O

Canonical_SMILES N#CC[C@]1(O)CC[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2=C1CCC(=O)C2

InChI 1/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h6,17-18,23H,2-5,7-10,12H2,1H3

InChI_3D 1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h6,17-18,23H,2-5,7-10,12H2,1H3/t17-,18+,19+,20-/m1/s1

AuxInfo 1/0/N:19,10,11,12,8,2,13,7,14,20,1,9,5,6,4,3,15,16,17,18,21,22,23/rA:48cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s3;d4;;s2;s4;s5s6;s5;s6s8;s10;;s13;s3s12;s13s15;s7s16;s14s17;s17;s1s18;t1;d6;s18;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s19;s19;s20;s20;s23;/rC:3.4464,5.1306,0;2.5967,2.5196,0;2.6012,1.5123,0;1.7358,1.0056,0;1.7371,0,0;;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4759,1.0071,0;4.3477,1.5084,0;4.349,2.5184,0;5.2187,3.0279,0;5.2163,2.0206,0;4.0908,4.366,0;2.8019,5.8952,0;-.8653,-.5013,0;6.3461,4.3663,0;2.1634,2.7691,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.4764,1.5071,0;4.4764,1.0252,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;4.4732,4.6882,0;3.7085,4.0437,0;6.176,4.8365,0;

Duplicates ChEBI181012_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181012_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181012_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181012_t0.sdf

Formula	C₂₀H₂₅NO₂
MW	311.42
InChIKey	WUQMVSOZWZOUJR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	3.83718
PSA	61.09
MR	89.7388
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.75975
PM7_Total_Energy_ev	-3571.10118
PM7_Electronic_Energy_ev	-29496.20518
PM7_Dipole_Debye	3.5646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.023
PM7_LUMO_Energy_ev	-0.008
PM7_COSMO_Area_square_ang	326.38
PM7_COSMO_Volue_cubic_ang	394.32
PM7_Electron_Affinity_ev	0.008
PM7_Ionization_Energy_ev	9.023
PM7_Energy_Gap_ev	9.015
PM7_Global_Hardness_ev	4.5075
PM7_Global_Softness_ev	0.2218524681087077
PM7_Chemical_Potential_ev	-4.5155
PM7_Electronigativity_ev	4.5155
PM7_Back_Donation_Energy_ev	-1.126875
PM7_Electrophilicity_ev	2.2617570992789795
OPENEYE_Name	2-[(8~{S},13~{S},14~{S},17~{R})-17-hydroxy-13-methyl-3-oxo-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
SMILES	C(#N)CC1(CCC2C1(CC=C3C2CCC4=C3CCC(=O)C4)C)O
Canonical_SMILES	N#CC[C@]1(O)CC[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2=C1CCC(=O)C2
InChI	1/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h6,17-18,23H,2-5,7-10,12H2,1H3
InChI_3D	1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h6,17-18,23H,2-5,7-10,12H2,1H3/t17-,18+,19+,20-/m1/s1
AuxInfo	1/0/N:19,10,11,12,8,2,13,7,14,20,1,9,5,6,4,3,15,16,17,18,21,22,23/rA:48cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s3;d4;;s2;s4;s5s6;s5;s6s8;s10;;s13;s3s12;s13s15;s7s16;s14s17;s17;s1s18;t1;d6;s18;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s19;s19;s20;s20;s23;/rC:3.4464,5.1306,0;2.5967,2.5196,0;2.6012,1.5123,0;1.7358,1.0056,0;1.7371,0,0;;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4759,1.0071,0;4.3477,1.5084,0;4.349,2.5184,0;5.2187,3.0279,0;5.2163,2.0206,0;4.0908,4.366,0;2.8019,5.8952,0;-.8653,-.5013,0;6.3461,4.3663,0;2.1634,2.7691,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.4764,1.5071,0;4.4764,1.0252,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;4.4732,4.6882,0;3.7085,4.0437,0;6.176,4.8365,0;
Duplicates	ChEBI181012_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181012_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181012_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181012_t0.sdf