CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00378 (368)

Formula C₂₁H₂₈O₂

MW 312.45

InChIKey JGMOKGBVKVMRFX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 4.4995

PSA 34.14

MR 93.537

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.07681

PM7_Total_Energy_ev -3548.30432

PM7_Electronic_Energy_ev -30786.43397

PM7_Dipole_Debye 3.22023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.493

PM7_LUMO_Energy_ev -0.594

PM7_COSMO_Area_square_ang 319.43

PM7_COSMO_Volue_cubic_ang 404.32

PM7_Electron_Affinity_ev 0.594

PM7_Ionization_Energy_ev 9.493

PM7_Energy_Gap_ev 8.899

PM7_Global_Hardness_ev 4.4495

PM7_Global_Softness_ev 0.2247443532981234

PM7_Chemical_Potential_ev -5.0435

PM7_Electronigativity_ev 5.0435

PM7_Back_Donation_Energy_ev -1.112375

PM7_Electrophilicity_ev 2.8583989493201485

OPENEYE_Name (8~{S},9~{R},10~{S},13~{S},14~{S},17~{S})-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

SMILES C1=CC2C(CCC3(C2CCC3C(=O)C)C)C4(C1=CC(=O)CC4)C

Canonical_SMILES O=C1CC[C@@]2(C(=C1)C=C[C@@H]1[C@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C

InChI 1/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3

InChI_3D 1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1

AuxInfo 1/0/N:19,20,21,1,3,9,10,7,11,8,12,2,6,4,5,13,14,16,15,17,18,23,22/rA:51cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;s5;s7;;s9;;s11;s3;s6s9;s11s13;s10s13;s4s8s15;s12s14s16;s6;s17;s18;d5;d6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:2.6037,-.4989,0;.8679,-.4977,0;3.4748,.0023,0;1.7371,0,0;;6.3461,4.3663,0;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;3.4759,1.0071,0;5.2187,3.0279,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;6.0059,5.3067,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;7.3306,4.1908,0;2.6036,-.9989,0;.8677,-.9977,0;3.9075,-.2483,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.8965,3.4102,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7769,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;

Duplicates DB00378

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00378.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00378.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00378.sdf

Formula	C₂₁H₂₈O₂
MW	312.45
InChIKey	JGMOKGBVKVMRFX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	4.4995
PSA	34.14
MR	93.537
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.07681
PM7_Total_Energy_ev	-3548.30432
PM7_Electronic_Energy_ev	-30786.43397
PM7_Dipole_Debye	3.22023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.493
PM7_LUMO_Energy_ev	-0.594
PM7_COSMO_Area_square_ang	319.43
PM7_COSMO_Volue_cubic_ang	404.32
PM7_Electron_Affinity_ev	0.594
PM7_Ionization_Energy_ev	9.493
PM7_Energy_Gap_ev	8.899
PM7_Global_Hardness_ev	4.4495
PM7_Global_Softness_ev	0.2247443532981234
PM7_Chemical_Potential_ev	-5.0435
PM7_Electronigativity_ev	5.0435
PM7_Back_Donation_Energy_ev	-1.112375
PM7_Electrophilicity_ev	2.8583989493201485
OPENEYE_Name	(8~{S},9~{R},10~{S},13~{S},14~{S},17~{S})-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILES	C1=CC2C(CCC3(C2CCC3C(=O)C)C)C4(C1=CC(=O)CC4)C
Canonical_SMILES	O=C1CC[C@@]2(C(=C1)C=C[C@@H]1[C@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
InChI	1/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3
InChI_3D	1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1
AuxInfo	1/0/N:19,20,21,1,3,9,10,7,11,8,12,2,6,4,5,13,14,16,15,17,18,23,22/rA:51cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;s5;s7;;s9;;s11;s3;s6s9;s11s13;s10s13;s4s8s15;s12s14s16;s6;s17;s18;d5;d6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:2.6037,-.4989,0;.8679,-.4977,0;3.4748,.0023,0;1.7371,0,0;;6.3461,4.3663,0;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;3.4759,1.0071,0;5.2187,3.0279,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;6.0059,5.3067,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;7.3306,4.1908,0;2.6036,-.9989,0;.8677,-.9977,0;3.9075,-.2483,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.8965,3.4102,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7769,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;
Duplicates	DB00378
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00378.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00378.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00378.sdf