CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06713_t1 (6041)

Formula C₂₁H₂₉NO₂

MW 327.47

InChIKey RZZOPRXJHVXCDW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.78

logP 4.6536

PSA 49.66

MR 97.9708

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.462

PM7_Total_Energy_ev -3744.80039

PM7_Electronic_Energy_ev -32842.8967

PM7_Dipole_Debye 3.49305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.315

PM7_LUMO_Energy_ev -1.14

PM7_COSMO_Area_square_ang 342.18

PM7_COSMO_Volue_cubic_ang 425.61

PM7_Electron_Affinity_ev 1.14

PM7_Ionization_Energy_ev 9.315

PM7_Energy_Gap_ev 8.175

PM7_Global_Hardness_ev 4.0875

PM7_Global_Softness_ev 0.24464831804281345

PM7_Chemical_Potential_ev -5.2275

PM7_Electronigativity_ev 5.2275

PM7_Back_Donation_Energy_ev -1.021875

PM7_Electrophilicity_ev 3.3427224770642203

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-ol

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

Canonical_SMILES O=NC1=C[C@H]2[C@H](CC1)[C@H]1CC[C@]3([C@H]([C@@H]1CC2)CC[C@@]3(O)C#C)CC

InChI 1/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13-14,16-19,23H,3,5-12H2,1H3

InChI_3D 1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13-14,16-19,23H,3,5-12H2,1H3/t14-,16-,17+,18+,19-,20-,21-/m0/s1

AuxInfo 1/0/N:20,1,21,2,6,7,8,9,11,10,13,12,3,4,5,14,16,15,17,19,18,22,23,24/rA:53cCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s3;d3;s4;s5;s6;s7;;;s10;s11;s4s9;s8;s11s14s15;s10s15;s2s12;s13s17s18;;s19s20;s5;s18;d22;s1;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s23;/rC:6.9904,5.1312,0;6.3461,4.3663,0;.8679,-.4977,0;1.7371,0,0;;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;4.3406,5.2684,0;4.3437,4.2684,0;-.8653,-.5013,0;4.5742,3.7925,0;-.8638,-1.5013,0;7.3125,5.5136,0;.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;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;4.7442,4.2627,0;

Duplicates DB06713_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06713_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06713_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06713_t1.sdf

Formula	C₂₁H₂₉NO₂
MW	327.47
InChIKey	RZZOPRXJHVXCDW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.78
logP	4.6536
PSA	49.66
MR	97.9708
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.462
PM7_Total_Energy_ev	-3744.80039
PM7_Electronic_Energy_ev	-32842.8967
PM7_Dipole_Debye	3.49305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.315
PM7_LUMO_Energy_ev	-1.14
PM7_COSMO_Area_square_ang	342.18
PM7_COSMO_Volue_cubic_ang	425.61
PM7_Electron_Affinity_ev	1.14
PM7_Ionization_Energy_ev	9.315
PM7_Energy_Gap_ev	8.175
PM7_Global_Hardness_ev	4.0875
PM7_Global_Softness_ev	0.24464831804281345
PM7_Chemical_Potential_ev	-5.2275
PM7_Electronigativity_ev	5.2275
PM7_Back_Donation_Energy_ev	-1.021875
PM7_Electrophilicity_ev	3.3427224770642203
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-ol
SMILES	C#CC1(CCC2C1(CCC3C2CCC4C3CCC(=C4)N=O)CC)O
Canonical_SMILES	O=NC1=C[C@H]2[C@H](CC1)[C@H]1CC[C@]3([C@H]([C@@H]1CC2)CC[C@@]3(O)C#C)CC
InChI	1/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13-14,16-19,23H,3,5-12H2,1H3
InChI_3D	1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13-14,16-19,23H,3,5-12H2,1H3/t14-,16-,17+,18+,19-,20-,21-/m0/s1
AuxInfo	1/0/N:20,1,21,2,6,7,8,9,11,10,13,12,3,4,5,14,16,15,17,19,18,22,23,24/rA:53cCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s3;d3;s4;s5;s6;s7;;;s10;s11;s4s9;s8;s11s14s15;s10s15;s2s12;s13s17s18;;s19s20;s5;s18;d22;s1;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s23;/rC:6.9904,5.1312,0;6.3461,4.3663,0;.8679,-.4977,0;1.7371,0,0;;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;4.3406,5.2684,0;4.3437,4.2684,0;-.8653,-.5013,0;4.5742,3.7925,0;-.8638,-1.5013,0;7.3125,5.5136,0;.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;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;4.7442,4.2627,0;
Duplicates	DB06713_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06713_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06713_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06713_t1.sdf