CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183432_t0 (98244)

Formula C₂₀H₃₃NO₂

MW 319.49

InChIKey OZDYENBGCZIXOP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.04

logP 4.6103

PSA 52.82

MR 94.8923

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.19862

PM7_Total_Energy_ev -3679.49882

PM7_Electronic_Energy_ev -33208.47818

PM7_Dipole_Debye 1.822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.757

PM7_LUMO_Energy_ev 0.954

PM7_COSMO_Area_square_ang 330.43

PM7_COSMO_Volue_cubic_ang 418.69

PM7_Electron_Affinity_ev -0.954

PM7_Ionization_Energy_ev 9.757

PM7_Energy_Gap_ev 10.711

PM7_Global_Hardness_ev 5.3555

PM7_Global_Softness_ev 0.18672392867145926

PM7_Chemical_Potential_ev -4.4015

PM7_Electronigativity_ev 4.4015

PM7_Back_Donation_Energy_ev -1.338875

PM7_Electrophilicity_ev 1.808720217533377

OPENEYE_Name (5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-one oxime

SMILES C1(=NO)CCC2(C(C1)CCC3C2CCC4(C3CCC4(C)O)C)C

Canonical_SMILES O/N=C/1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C

InChI 1/C20H33NO2/c1-18-9-6-14(21-23)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h13,15-17,22-23H,4-12H2,1-3H3

InChI_3D 1S/C20H33NO2/c1-18-9-6-14(21-23)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h13,15-17,22-23H,4-12H2,1-3H3/b21-14+/t13-,15+,16-,17-,18-,19-,20-/m0/s1

AuxInfo 1/0/N:18,19,20,5,6,2,7,8,4,9,10,3,11,1,12,13,14,15,16,17,21,22,23/rA:56cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s5;;;s7;s8;s3s5;s6;s7s12;s8s12;s4s11s13;s9s14;s10s16;s15;s16;s17;w1;s17;s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;3.4743,3.0237,0;6.0928,2.5162,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;5.2187,3.0279,0;2.6037,.5088,0;5.2163,2.0206,0;6.3461,4.3663,0;-.8653,-.5013,0;4.0908,4.366,0;-.8638,-1.5013,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;1.3044,.2505,0;3.4764,1.5071,0;2.1669,1.76,0;4.4764,1.0252,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.9637,4.6885,0;6.7285,4.0442,0;6.6682,4.7488,0;4.2608,4.8362,0;-1.2965,-1.7519,0;

Duplicates ChEBI183432_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183432_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183432_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183432_t0.sdf

Formula	C₂₀H₃₃NO₂
MW	319.49
InChIKey	OZDYENBGCZIXOP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.04
logP	4.6103
PSA	52.82
MR	94.8923
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.19862
PM7_Total_Energy_ev	-3679.49882
PM7_Electronic_Energy_ev	-33208.47818
PM7_Dipole_Debye	1.822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.757
PM7_LUMO_Energy_ev	0.954
PM7_COSMO_Area_square_ang	330.43
PM7_COSMO_Volue_cubic_ang	418.69
PM7_Electron_Affinity_ev	-0.954
PM7_Ionization_Energy_ev	9.757
PM7_Energy_Gap_ev	10.711
PM7_Global_Hardness_ev	5.3555
PM7_Global_Softness_ev	0.18672392867145926
PM7_Chemical_Potential_ev	-4.4015
PM7_Electronigativity_ev	4.4015
PM7_Back_Donation_Energy_ev	-1.338875
PM7_Electrophilicity_ev	1.808720217533377
OPENEYE_Name	(5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-one oxime
SMILES	C1(=NO)CCC2(C(C1)CCC3C2CCC4(C3CCC4(C)O)C)C
Canonical_SMILES	O/N=C/1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C
InChI	1/C20H33NO2/c1-18-9-6-14(21-23)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h13,15-17,22-23H,4-12H2,1-3H3
InChI_3D	1S/C20H33NO2/c1-18-9-6-14(21-23)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h13,15-17,22-23H,4-12H2,1-3H3/b21-14+/t13-,15+,16-,17-,18-,19-,20-/m0/s1
AuxInfo	1/0/N:18,19,20,5,6,2,7,8,4,9,10,3,11,1,12,13,14,15,16,17,21,22,23/rA:56cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s5;;;s7;s8;s3s5;s6;s7s12;s8s12;s4s11s13;s9s14;s10s16;s15;s16;s17;w1;s17;s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;3.4743,3.0237,0;6.0928,2.5162,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;5.2187,3.0279,0;2.6037,.5088,0;5.2163,2.0206,0;6.3461,4.3663,0;-.8653,-.5013,0;4.0908,4.366,0;-.8638,-1.5013,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;1.3044,.2505,0;3.4764,1.5071,0;2.1669,1.76,0;4.4764,1.0252,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.9637,4.6885,0;6.7285,4.0442,0;6.6682,4.7488,0;4.2608,4.8362,0;-1.2965,-1.7519,0;
Duplicates	ChEBI183432_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183432_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183432_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183432_t0.sdf