CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00957_t0 (1124)

Formula C₂₃H₃₁NO₃

MW 369.5

InChIKey KIQQMECNKUGGKA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.26

logP 4.7145

PSA 58.89

MR 107.384

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.60664

PM7_Total_Energy_ev -4314.07464

PM7_Electronic_Energy_ev -39051.07614

PM7_Dipole_Debye 3.19313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.167

PM7_LUMO_Energy_ev 0.15

PM7_COSMO_Area_square_ang 382.07

PM7_COSMO_Volue_cubic_ang 474.6

PM7_Electron_Affinity_ev -0.15

PM7_Ionization_Energy_ev 9.167

PM7_Energy_Gap_ev 9.317

PM7_Global_Hardness_ev 4.6585

PM7_Global_Softness_ev 0.2146613716861651

PM7_Chemical_Potential_ev -4.5085

PM7_Electronigativity_ev 4.5085

PM7_Back_Donation_Energy_ev -1.164625

PM7_Electrophilicity_ev 2.181664940431469

OPENEYE_Name [(3~{E},8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

SMILES C#CC1(CCC2C1(CCC3C2CCC4=CC(=NO)CCC43)CC)OC(=O)C

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

InChI 1/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3

InChI_3D 1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1

AuxInfo 1/0/N:22,1,21,23,2,7,8,9,10,12,11,14,13,3,6,4,5,15,17,16,18,20,19,24,25,26,27/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s4;s5;s7;s8;;;s11;s12;s4s10;s9;s12s15s16;s11s16;s2s13;s14s18s19;s6;;s20s22;w5;d6;s24;s6s19;s1;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s26;/rC:3.4464,5.1306,0;4.0908,4.366,0;.8679,-.4977,0;1.7371,0,0;;7.3306,4.1908,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;7.9748,4.9556,0;4.3406,5.2684,0;4.3437,4.2684,0;-.8653,-.5013,0;7.6708,3.2505,0;-.8638,-1.5013,0;6.3461,4.3663,0;3.1241,5.5129,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;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;3.1535,3.4072,0;3.796,3.4064,0;1.3022,.7566,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;8.3572,4.6335,0;7.5924,5.2778,0;8.297,5.3381,0;4.8406,5.2699,0;3.8406,5.2669,0;4.3391,5.7684,0;4.8437,4.2699,0;3.8437,4.2669,0;-1.2965,-1.7519,0;

Duplicates DB00957_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00957_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00957_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00957_t0.sdf

Formula	C₂₃H₃₁NO₃
MW	369.5
InChIKey	KIQQMECNKUGGKA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.26
logP	4.7145
PSA	58.89
MR	107.384
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.60664
PM7_Total_Energy_ev	-4314.07464
PM7_Electronic_Energy_ev	-39051.07614
PM7_Dipole_Debye	3.19313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.167
PM7_LUMO_Energy_ev	0.15
PM7_COSMO_Area_square_ang	382.07
PM7_COSMO_Volue_cubic_ang	474.6
PM7_Electron_Affinity_ev	-0.15
PM7_Ionization_Energy_ev	9.167
PM7_Energy_Gap_ev	9.317
PM7_Global_Hardness_ev	4.6585
PM7_Global_Softness_ev	0.2146613716861651
PM7_Chemical_Potential_ev	-4.5085
PM7_Electronigativity_ev	4.5085
PM7_Back_Donation_Energy_ev	-1.164625
PM7_Electrophilicity_ev	2.181664940431469
OPENEYE_Name	[(3~{E},8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILES	C#CC1(CCC2C1(CCC3C2CCC4=CC(=NO)CCC43)CC)OC(=O)C
Canonical_SMILES	O/N=C/1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C#C)OC(=O)C)CC
InChI	1/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3
InChI_3D	1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1
AuxInfo	1/0/N:22,1,21,23,2,7,8,9,10,12,11,14,13,3,6,4,5,15,17,16,18,20,19,24,25,26,27/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s4;s5;s7;s8;;;s11;s12;s4s10;s9;s12s15s16;s11s16;s2s13;s14s18s19;s6;;s20s22;w5;d6;s24;s6s19;s1;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s26;/rC:3.4464,5.1306,0;4.0908,4.366,0;.8679,-.4977,0;1.7371,0,0;;7.3306,4.1908,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;7.9748,4.9556,0;4.3406,5.2684,0;4.3437,4.2684,0;-.8653,-.5013,0;7.6708,3.2505,0;-.8638,-1.5013,0;6.3461,4.3663,0;3.1241,5.5129,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;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;3.1535,3.4072,0;3.796,3.4064,0;1.3022,.7566,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;8.3572,4.6335,0;7.5924,5.2778,0;8.297,5.3381,0;4.8406,5.2699,0;3.8406,5.2669,0;4.3391,5.7684,0;4.8437,4.2699,0;3.8437,4.2669,0;-1.2965,-1.7519,0;
Duplicates	DB00957_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00957_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00957_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00957_t0.sdf