CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01514 (1715)

Formula C₂₀H₃₀N₂O₂

MW 330.47

InChIKey RGLLOUBXMOGLDQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 3.778

PSA 59.15

MR 93.3658

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.3135

PM7_Total_Energy_ev -3823.44162

PM7_Electronic_Energy_ev -34223.0285

PM7_Dipole_Debye 5.37197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.478

PM7_LUMO_Energy_ev -0.568

PM7_COSMO_Area_square_ang 328.61

PM7_COSMO_Volue_cubic_ang 418.48

PM7_Electron_Affinity_ev 0.568

PM7_Ionization_Energy_ev 10.478

PM7_Energy_Gap_ev 9.91

PM7_Global_Hardness_ev 4.955

PM7_Global_Softness_ev 0.20181634712411706

PM7_Chemical_Potential_ev -5.523

PM7_Electronigativity_ev 5.523

PM7_Back_Donation_Energy_ev -1.23875

PM7_Electrophilicity_ev 3.0780553985872854

OPENEYE_Name (1~{S},2~{S},10~{S},13~{R},14~{S},17~{S},18~{S})-2,17,18-trimethyl-6-oxa-5,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4,7-dien-17-ol

SMILES c12c(non1)CC3(C(C2)CCC4C3CCC5(C4CCC5(C)O)C)C

Canonical_SMILES C[C@]12Cc3nonc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C

InChI 1/C20H30N2O2/c1-18-11-17-16(21-24-22-17)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)23/h12-15,23H,4-11H2,1-3H3

InChI_3D 1S/C20H30N2O2/c1-18-11-17-16(21-24-22-17)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)23/h12-15,23H,4-11H2,1-3H3/t12-,13+,14-,15-,18-,19-,20-/m0/s1

AuxInfo 1/0/N:18,19,20,5,6,7,8,9,10,3,4,11,12,13,14,1,2,15,16,17,21,22,24,23/rA:54cCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s5;;;s7;s8;s3s5;s6;s7s12;s8s12;s4s11s13;s9s14;s10s16;s15;s16;s17;d1;d2;s21s22;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;/rC:-6.0928,-2.5162,0;-6.0928,-1.5051,0;-5.2249,-3.0139,0;-5.2249,-1.0027,0;-3.489,-3.0151,0;-2.618,-2.5139,0;-3.4961,.0034,0;-.0013,-1.0101,0;-2.6185,.5075,0;;-4.3557,-2.5162,0;-2.6169,-1.5091,0;-3.4916,-1.0039,0;-1.7451,-1.0078,0;-4.357,-1.5106,0;-1.7438,.0022,0;-.8741,.5117,0;-5.2242,-2.0086,0;-.8765,-.4956,0;-2.002,1.8498,0;-7.0544,-2.8286,0;-7.0545,-1.1927,0;-7.6488,-2.0107,0;.2533,1.8501,0;-4.904,-3.3974,0;-5.546,-3.3972,0;-5.5458,-.6193,0;-4.9022,-.6208,0;-3.1678,-3.3983,0;-3.8102,-3.3982,0;-2.1255,-2.4277,0;-2.4476,-2.984,0;-3.9883,-.0845,0;-3.6671,.4732,0;.4987,-1.0107,0;-.002,-1.5101,0;-2.9393,.891,0;-2.2968,.8902,0;.1731,.4691,0;.4922,-.0882,0;-3.923,-2.2656,0;-3.0501,-1.7588,0;-3.0591,-.753,0;-2.1777,-.7571,0;-5.4732,-1.575,0;-4.9752,-2.4422,0;-5.6578,-2.2576,0;-1.1254,-.9293,0;-.6276,-.062,0;-.4429,-.7445,0;-2.3843,1.5275,0;-1.6196,2.172,0;-2.3242,2.2321,0;.0832,2.3203,0;

Duplicates DB01514

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01514.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01514.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01514.sdf

Formula	C₂₀H₃₀N₂O₂
MW	330.47
InChIKey	RGLLOUBXMOGLDQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	3.778
PSA	59.15
MR	93.3658
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.3135
PM7_Total_Energy_ev	-3823.44162
PM7_Electronic_Energy_ev	-34223.0285
PM7_Dipole_Debye	5.37197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.478
PM7_LUMO_Energy_ev	-0.568
PM7_COSMO_Area_square_ang	328.61
PM7_COSMO_Volue_cubic_ang	418.48
PM7_Electron_Affinity_ev	0.568
PM7_Ionization_Energy_ev	10.478
PM7_Energy_Gap_ev	9.91
PM7_Global_Hardness_ev	4.955
PM7_Global_Softness_ev	0.20181634712411706
PM7_Chemical_Potential_ev	-5.523
PM7_Electronigativity_ev	5.523
PM7_Back_Donation_Energy_ev	-1.23875
PM7_Electrophilicity_ev	3.0780553985872854
OPENEYE_Name	(1~{S},2~{S},10~{S},13~{R},14~{S},17~{S},18~{S})-2,17,18-trimethyl-6-oxa-5,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4,7-dien-17-ol
SMILES	c12c(non1)CC3(C(C2)CCC4C3CCC5(C4CCC5(C)O)C)C
Canonical_SMILES	C[C@]12Cc3nonc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C
InChI	1/C20H30N2O2/c1-18-11-17-16(21-24-22-17)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)23/h12-15,23H,4-11H2,1-3H3
InChI_3D	1S/C20H30N2O2/c1-18-11-17-16(21-24-22-17)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)23/h12-15,23H,4-11H2,1-3H3/t12-,13+,14-,15-,18-,19-,20-/m0/s1
AuxInfo	1/0/N:18,19,20,5,6,7,8,9,10,3,4,11,12,13,14,1,2,15,16,17,21,22,24,23/rA:54cCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s5;;;s7;s8;s3s5;s6;s7s12;s8s12;s4s11s13;s9s14;s10s16;s15;s16;s17;d1;d2;s21s22;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;/rC:-6.0928,-2.5162,0;-6.0928,-1.5051,0;-5.2249,-3.0139,0;-5.2249,-1.0027,0;-3.489,-3.0151,0;-2.618,-2.5139,0;-3.4961,.0034,0;-.0013,-1.0101,0;-2.6185,.5075,0;;-4.3557,-2.5162,0;-2.6169,-1.5091,0;-3.4916,-1.0039,0;-1.7451,-1.0078,0;-4.357,-1.5106,0;-1.7438,.0022,0;-.8741,.5117,0;-5.2242,-2.0086,0;-.8765,-.4956,0;-2.002,1.8498,0;-7.0544,-2.8286,0;-7.0545,-1.1927,0;-7.6488,-2.0107,0;.2533,1.8501,0;-4.904,-3.3974,0;-5.546,-3.3972,0;-5.5458,-.6193,0;-4.9022,-.6208,0;-3.1678,-3.3983,0;-3.8102,-3.3982,0;-2.1255,-2.4277,0;-2.4476,-2.984,0;-3.9883,-.0845,0;-3.6671,.4732,0;.4987,-1.0107,0;-.002,-1.5101,0;-2.9393,.891,0;-2.2968,.8902,0;.1731,.4691,0;.4922,-.0882,0;-3.923,-2.2656,0;-3.0501,-1.7588,0;-3.0591,-.753,0;-2.1777,-.7571,0;-5.4732,-1.575,0;-4.9752,-2.4422,0;-5.6578,-2.2576,0;-1.1254,-.9293,0;-.6276,-.062,0;-.4429,-.7445,0;-2.3843,1.5275,0;-1.6196,2.172,0;-2.3242,2.2321,0;.0832,2.3203,0;
Duplicates	DB01514
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01514.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01514.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01514.sdf