CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01108_t0 (1298)

Formula C₂₀H₂₇NO₃

MW 329.44

InChIKey KVJXBPDAXMEYOA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 3.46688

PSA 76.78

MR 90.2956

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.05247

PM7_Total_Energy_ev -3892.31944

PM7_Electronic_Energy_ev -33564.68098

PM7_Dipole_Debye 7.33613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.656

PM7_LUMO_Energy_ev -0.384

PM7_COSMO_Area_square_ang 329.26

PM7_COSMO_Volue_cubic_ang 413.68

PM7_Electron_Affinity_ev 0.384

PM7_Ionization_Energy_ev 9.656

PM7_Energy_Gap_ev 9.272

PM7_Global_Hardness_ev 4.636

PM7_Global_Softness_ev 0.21570319240724764

PM7_Chemical_Potential_ev -5.02

PM7_Electronigativity_ev 5.02

PM7_Back_Donation_Energy_ev -1.159

PM7_Electrophilicity_ev 2.7179033649698017

OPENEYE_Name (1~{S},2~{R},6~{R},8~{S},11~{S},12~{S},15~{S},16~{S})-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.0^{2,8}.0^{6,8}.0^{12,16}]octadec-4-ene-4-carbonitrile

SMILES C(#N)C1=C(C2C3(O2)CCC4C5CCC(C5(CCC4C3(C1)C)C)O)O

Canonical_SMILES N#CC1=C(O)[C@@H]2[C@]3([C@@](C1)(C)[C@H]1CC[C@]4([C@H]([C@@H]1CC3)CC[C@@H]4O)C)O2

InChI 1/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3

InChI_3D 1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1

AuxInfo 1/0/N:20,19,5,8,7,6,9,10,4,1,2,12,13,14,15,3,11,17,16,18,21,24,23,22/rA:51cCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;s2;;;;s5;s6;s7;s3;s7;s5s12;s6s12;s8;s4s14;s9s13s15;s10s11s16;s16;s17;t1;s11s18;s3;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s23;s24;/rC:-6.7748,-.4722,0;-5.9101,-.9745,0;-5.9152,-1.9812,0;-5.0406,-.4727,0;-.6003,-.8095,0;-3.3,.5317,0;-2.4286,-1.992,0;;-2.4181,1.0305,0;-3.3027,-2.4931,0;-5.0546,-2.4904,0;-2.4298,-.9881,0;-1.5558,-.4887,0;-3.3021,-.4767,0;-.5845,.821,0;-4.1705,-.9833,0;-1.5459,.519,0;-4.1709,-1.9916,0;-5.0384,-1.4801,0;-1.3485,2.2578,0;-7.6395,.03,0;-4.1807,-3.0064,0;-6.7851,-2.4744,0;.9394,1.6813,0;-5.361,-.0889,0;-4.7174,-.0912,0;-.1697,-1.0637,0;-.8081,-1.2643,0;-3.7928,.447,0;-3.4679,1.0027,0;-1.9362,-1.9053,0;-2.2584,-2.4621,0;.3748,.331,0;.3683,-.3382,0;-2.7364,1.4161,0;-2.0938,1.4111,0;-2.9821,-2.8768,0;-3.6245,-2.8757,0;-5.309,-2.9208,0;-2.8635,-1.2369,0;-1.987,-.2356,0;-2.868,-.2286,0;-.7834,1.2797,0;-4.79,-1.914,0;-5.2868,-1.0461,0;-5.4723,-1.7284,0;-1.8454,2.3142,0;-1.2922,2.7546,0;-.8517,2.2014,0;-6.7891,-2.9743,0;.9443,2.1813,0;

Duplicates DB01108_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01108_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01108_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01108_t0.sdf

Formula	C₂₀H₂₇NO₃
MW	329.44
InChIKey	KVJXBPDAXMEYOA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	3.46688
PSA	76.78
MR	90.2956
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.05247
PM7_Total_Energy_ev	-3892.31944
PM7_Electronic_Energy_ev	-33564.68098
PM7_Dipole_Debye	7.33613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.656
PM7_LUMO_Energy_ev	-0.384
PM7_COSMO_Area_square_ang	329.26
PM7_COSMO_Volue_cubic_ang	413.68
PM7_Electron_Affinity_ev	0.384
PM7_Ionization_Energy_ev	9.656
PM7_Energy_Gap_ev	9.272
PM7_Global_Hardness_ev	4.636
PM7_Global_Softness_ev	0.21570319240724764
PM7_Chemical_Potential_ev	-5.02
PM7_Electronigativity_ev	5.02
PM7_Back_Donation_Energy_ev	-1.159
PM7_Electrophilicity_ev	2.7179033649698017
OPENEYE_Name	(1~{S},2~{R},6~{R},8~{S},11~{S},12~{S},15~{S},16~{S})-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.0^{2,8}.0^{6,8}.0^{12,16}]octadec-4-ene-4-carbonitrile
SMILES	C(#N)C1=C(C2C3(O2)CCC4C5CCC(C5(CCC4C3(C1)C)C)O)O
Canonical_SMILES	N#CC1=C(O)[C@@H]2[C@]3([C@@](C1)(C)[C@H]1CC[C@]4([C@H]([C@@H]1CC3)CC[C@@H]4O)C)O2
InChI	1/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3
InChI_3D	1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1
AuxInfo	1/0/N:20,19,5,8,7,6,9,10,4,1,2,12,13,14,15,3,11,17,16,18,21,24,23,22/rA:51cCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;s2;;;;s5;s6;s7;s3;s7;s5s12;s6s12;s8;s4s14;s9s13s15;s10s11s16;s16;s17;t1;s11s18;s3;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s23;s24;/rC:-6.7748,-.4722,0;-5.9101,-.9745,0;-5.9152,-1.9812,0;-5.0406,-.4727,0;-.6003,-.8095,0;-3.3,.5317,0;-2.4286,-1.992,0;;-2.4181,1.0305,0;-3.3027,-2.4931,0;-5.0546,-2.4904,0;-2.4298,-.9881,0;-1.5558,-.4887,0;-3.3021,-.4767,0;-.5845,.821,0;-4.1705,-.9833,0;-1.5459,.519,0;-4.1709,-1.9916,0;-5.0384,-1.4801,0;-1.3485,2.2578,0;-7.6395,.03,0;-4.1807,-3.0064,0;-6.7851,-2.4744,0;.9394,1.6813,0;-5.361,-.0889,0;-4.7174,-.0912,0;-.1697,-1.0637,0;-.8081,-1.2643,0;-3.7928,.447,0;-3.4679,1.0027,0;-1.9362,-1.9053,0;-2.2584,-2.4621,0;.3748,.331,0;.3683,-.3382,0;-2.7364,1.4161,0;-2.0938,1.4111,0;-2.9821,-2.8768,0;-3.6245,-2.8757,0;-5.309,-2.9208,0;-2.8635,-1.2369,0;-1.987,-.2356,0;-2.868,-.2286,0;-.7834,1.2797,0;-4.79,-1.914,0;-5.2868,-1.0461,0;-5.4723,-1.7284,0;-1.8454,2.3142,0;-1.2922,2.7546,0;-.8517,2.2014,0;-6.7891,-2.9743,0;.9443,2.1813,0;
Duplicates	DB01108_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01108_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01108_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01108_t0.sdf