CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00957_t1 (1125)

Formula C₂₃H₃₁NO₃

MW 369.5

InChIKey SANSTBLDABBEOK-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 4

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.48

logP 5.2244

PSA 55.73

MR 107.708

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.63129

PM7_Total_Energy_ev -4313.03675

PM7_Electronic_Energy_ev -39188.99159

PM7_Dipole_Debye 2.81966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.316

PM7_LUMO_Energy_ev -1.14

PM7_COSMO_Area_square_ang 379.27

PM7_COSMO_Volue_cubic_ang 475.58

PM7_Electron_Affinity_ev 1.14

PM7_Ionization_Energy_ev 9.316

PM7_Energy_Gap_ev 8.176

PM7_Global_Hardness_ev 4.088

PM7_Global_Softness_ev 0.2446183953033268

PM7_Chemical_Potential_ev -5.228

PM7_Electronigativity_ev 5.228

PM7_Back_Donation_Energy_ev -1.022

PM7_Electrophilicity_ev 3.3429530332681017

OPENEYE_Name [(5~{R},8~{R},9~{R},10~{R},13~{S},14~{S},17~{R})-13-ethyl-17-ethynyl-3-nitroso-2,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] acetate

SMILES C#CC1(CCC2C1(CCC3C2CCC4C3CCC(=C4)N=O)CC)OC(=O)C

Canonical_SMILES O=NC1=C[C@H]2[C@H](CC1)[C@H]1CC[C@]3([C@H]([C@@H]1CC2)CC[C@]3(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/h2,14,16,18-21H,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/h2,14,16,18-21H,4,6-13H2,1,3H3/t16-,18-,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;;s3;d3;;s4;s5;s7;s8;;;s11;s12;s4s10;s9;s12s15s16;s11s16;s2s13;s14s18s19;s6;;s20s22;s5;d6;d24;s6s19;s1;s3;s4;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;/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;2.1698,.2505,0;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;

Duplicates DB00957_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00957_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00957_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00957_t1.sdf

Formula	C₂₃H₃₁NO₃
MW	369.5
InChIKey	SANSTBLDABBEOK-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	4
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.48
logP	5.2244
PSA	55.73
MR	107.708
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.63129
PM7_Total_Energy_ev	-4313.03675
PM7_Electronic_Energy_ev	-39188.99159
PM7_Dipole_Debye	2.81966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.316
PM7_LUMO_Energy_ev	-1.14
PM7_COSMO_Area_square_ang	379.27
PM7_COSMO_Volue_cubic_ang	475.58
PM7_Electron_Affinity_ev	1.14
PM7_Ionization_Energy_ev	9.316
PM7_Energy_Gap_ev	8.176
PM7_Global_Hardness_ev	4.088
PM7_Global_Softness_ev	0.2446183953033268
PM7_Chemical_Potential_ev	-5.228
PM7_Electronigativity_ev	5.228
PM7_Back_Donation_Energy_ev	-1.022
PM7_Electrophilicity_ev	3.3429530332681017
OPENEYE_Name	[(5~{R},8~{R},9~{R},10~{R},13~{S},14~{S},17~{R})-13-ethyl-17-ethynyl-3-nitroso-2,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] acetate
SMILES	C#CC1(CCC2C1(CCC3C2CCC4C3CCC(=C4)N=O)CC)OC(=O)C
Canonical_SMILES	O=NC1=C[C@H]2[C@H](CC1)[C@H]1CC[C@]3([C@H]([C@@H]1CC2)CC[C@]3(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/h2,14,16,18-21H,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/h2,14,16,18-21H,4,6-13H2,1,3H3/t16-,18-,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;;s3;d3;;s4;s5;s7;s8;;;s11;s12;s4s10;s9;s12s15s16;s11s16;s2s13;s14s18s19;s6;;s20s22;s5;d6;d24;s6s19;s1;s3;s4;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;/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;2.1698,.2505,0;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;
Duplicates	DB00957_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00957_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00957_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00957_t1.sdf