CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06412 (5831)

Formula C₂₁H₃₂O₃

MW 332.48

InChIKey ICMWWNHDUZJFDW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 4.401

PSA 57.53

MR 96.5826

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.37131

PM7_Total_Energy_ev -3898.82292

PM7_Electronic_Energy_ev -34870.98367

PM7_Dipole_Debye 4.209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.611

PM7_LUMO_Energy_ev -0.059

PM7_COSMO_Area_square_ang 335.82

PM7_COSMO_Volue_cubic_ang 428.28

PM7_Electron_Affinity_ev 0.059

PM7_Ionization_Energy_ev 9.611

PM7_Energy_Gap_ev 9.552

PM7_Global_Hardness_ev 4.776

PM7_Global_Softness_ev 0.20938023450586266

PM7_Chemical_Potential_ev -4.835

PM7_Electronigativity_ev 4.835

PM7_Back_Donation_Energy_ev -1.194

PM7_Electrophilicity_ev 2.4473644262981575

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

SMILES C1(=CO)C(=O)CC2CCC3C(C2(C1)C)CCC4(C3CCC4(C)O)C

Canonical_SMILES O/C=C1/C[C@@]2(C)[C@H](CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C

InChI 1/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3

InChI_3D 1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/b13-12-/t14-,15+,16-,17-,19-,20-,21-/m0/s1

AuxInfo 1/0/N:19,20,21,6,7,8,9,10,11,5,4,3,1,12,13,14,15,2,16,17,18,23,22,24/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;s1;s2;;s6;;;s8;s9;s5s6;s7;s8s13;s9s13;s4s12s14;s10s15;s11s17;s16;s17;s18;d2;s3;s18;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s24;/rC:0,1.0056,0;;-.8675,1.5031,0;.8679,1.5135,0;.8679,-.4977,0;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;-1.732,1.0005,0;4.0908,4.366,0;-.869,2.0031,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;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;-2.1658,1.2492,0;4.2608,4.8362,0;

Duplicates DB06412

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06412.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06412.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06412.sdf

Formula	C₂₁H₃₂O₃
MW	332.48
InChIKey	ICMWWNHDUZJFDW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	4.401
PSA	57.53
MR	96.5826
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.37131
PM7_Total_Energy_ev	-3898.82292
PM7_Electronic_Energy_ev	-34870.98367
PM7_Dipole_Debye	4.209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.611
PM7_LUMO_Energy_ev	-0.059
PM7_COSMO_Area_square_ang	335.82
PM7_COSMO_Volue_cubic_ang	428.28
PM7_Electron_Affinity_ev	0.059
PM7_Ionization_Energy_ev	9.611
PM7_Energy_Gap_ev	9.552
PM7_Global_Hardness_ev	4.776
PM7_Global_Softness_ev	0.20938023450586266
PM7_Chemical_Potential_ev	-4.835
PM7_Electronigativity_ev	4.835
PM7_Back_Donation_Energy_ev	-1.194
PM7_Electrophilicity_ev	2.4473644262981575
OPENEYE_Name	(2~{Z},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-hydroxy-2-(hydroxymethylene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES	C1(=CO)C(=O)CC2CCC3C(C2(C1)C)CCC4(C3CCC4(C)O)C
Canonical_SMILES	O/C=C1/C[C@@]2(C)[C@H](CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C
InChI	1/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3
InChI_3D	1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/b13-12-/t14-,15+,16-,17-,19-,20-,21-/m0/s1
AuxInfo	1/0/N:19,20,21,6,7,8,9,10,11,5,4,3,1,12,13,14,15,2,16,17,18,23,22,24/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;s1;s2;;s6;;;s8;s9;s5s6;s7;s8s13;s9s13;s4s12s14;s10s15;s11s17;s16;s17;s18;d2;s3;s18;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s24;/rC:0,1.0056,0;;-.8675,1.5031,0;.8679,1.5135,0;.8679,-.4977,0;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;-1.732,1.0005,0;4.0908,4.366,0;-.869,2.0031,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;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;-2.1658,1.2492,0;4.2608,4.8362,0;
Duplicates	DB06412
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06412.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06412.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06412.sdf