CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13445_s0_p7 (11193)

Formula C₁₈H₂₆NO

MW 272.41

InChIKey RVXGRCNWGOHSDE-AUWOTQKHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 3.4877

PSA 21.51

MR 88.0727

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.20536

PM7_Total_Energy_ev -3038.12004

PM7_Electronic_Energy_ev -25200.26061

PM7_Dipole_Debye 5.57953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.354

PM7_LUMO_Energy_ev -3.126

PM7_COSMO_Area_square_ang 296.16

PM7_COSMO_Volue_cubic_ang 359.84

PM7_Electron_Affinity_ev 3.126

PM7_Ionization_Energy_ev 12.354

PM7_Energy_Gap_ev 9.228

PM7_Global_Hardness_ev 4.614

PM7_Global_Softness_ev 0.21673168617251842

PM7_Chemical_Potential_ev -7.74

PM7_Electronigativity_ev 7.74

PM7_Back_Donation_Energy_ev -1.1535

PM7_Electrophilicity_ev 6.4919375812743825

OPENEYE_Name (1~{S})-1-methyl-1-(2-piperidin-1-ium-1-ylethyl)tetralin-2-one

SMILES c1ccc2c(c1)CCC(=O)C2(C)CC[NH+]3CCCCC3

Canonical_SMILES O=C1CCc2c([C@]1(C)CC[NH+]1CCCCC1)cccc2

InChI 1/C18H25NO/c1-18(11-14-19-12-5-2-6-13-19)16-8-4-3-7-15(16)9-10-17(18)20/h3-4,7-8H,2,5-6,9-14H2,1H3/p+1/fC18H26NO/h19H/q+1

InChI_3D 1S/C18H25NO/c1-18(11-14-19-12-5-2-6-13-19)16-8-4-3-7-15(16)9-10-17(18)20/h3-4,7-8H,2,5-6,9-14H2,1H3/p+1/t18-/m0/s1

AuxInfo 1/1/N:16,10,1,2,11,12,3,4,8,9,17,13,14,18,5,6,7,15,19,20/E:(5,6)(12,13)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7s8;;s10;s10;s11;s12;s6s7;s15;s15;s17;s13s14s18;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;/rC:.1842,6.389,0;.1865,5.3833,0;-.6849,6.8947,0;-.6802,4.8834,0;-1.5516,6.3849,0;-1.5506,5.3792,0;-3.2883,5.3774,0;-2.4182,6.8896,0;-3.2893,6.3831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.4161,4.8783,0;-3.5371,3.5345,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-4.1531,4.8753,0;.6174,6.6387,0;.6198,5.1336,0;-.686,7.3947,0;-.6789,4.3834,0;-2.0962,7.2722,0;-2.7399,7.2724,0;-3.4614,6.8525,0;-3.7815,6.2954,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.921,3.8548,0;-3.1531,3.2142,0;-3.8574,3.1505,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates DB13445_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13445_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13445_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13445_s0_p7.sdf

Formula	C₁₈H₂₆NO
MW	272.41
InChIKey	RVXGRCNWGOHSDE-AUWOTQKHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	3.4877
PSA	21.51
MR	88.0727
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.20536
PM7_Total_Energy_ev	-3038.12004
PM7_Electronic_Energy_ev	-25200.26061
PM7_Dipole_Debye	5.57953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.354
PM7_LUMO_Energy_ev	-3.126
PM7_COSMO_Area_square_ang	296.16
PM7_COSMO_Volue_cubic_ang	359.84
PM7_Electron_Affinity_ev	3.126
PM7_Ionization_Energy_ev	12.354
PM7_Energy_Gap_ev	9.228
PM7_Global_Hardness_ev	4.614
PM7_Global_Softness_ev	0.21673168617251842
PM7_Chemical_Potential_ev	-7.74
PM7_Electronigativity_ev	7.74
PM7_Back_Donation_Energy_ev	-1.1535
PM7_Electrophilicity_ev	6.4919375812743825
OPENEYE_Name	(1~{S})-1-methyl-1-(2-piperidin-1-ium-1-ylethyl)tetralin-2-one
SMILES	c1ccc2c(c1)CCC(=O)C2(C)CC[NH+]3CCCCC3
Canonical_SMILES	O=C1CCc2c([C@]1(C)CC[NH+]1CCCCC1)cccc2
InChI	1/C18H25NO/c1-18(11-14-19-12-5-2-6-13-19)16-8-4-3-7-15(16)9-10-17(18)20/h3-4,7-8H,2,5-6,9-14H2,1H3/p+1/fC18H26NO/h19H/q+1
InChI_3D	1S/C18H25NO/c1-18(11-14-19-12-5-2-6-13-19)16-8-4-3-7-15(16)9-10-17(18)20/h3-4,7-8H,2,5-6,9-14H2,1H3/p+1/t18-/m0/s1
AuxInfo	1/1/N:16,10,1,2,11,12,3,4,8,9,17,13,14,18,5,6,7,15,19,20/E:(5,6)(12,13)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7s8;;s10;s10;s11;s12;s6s7;s15;s15;s17;s13s14s18;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;/rC:.1842,6.389,0;.1865,5.3833,0;-.6849,6.8947,0;-.6802,4.8834,0;-1.5516,6.3849,0;-1.5506,5.3792,0;-3.2883,5.3774,0;-2.4182,6.8896,0;-3.2893,6.3831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.4161,4.8783,0;-3.5371,3.5345,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-4.1531,4.8753,0;.6174,6.6387,0;.6198,5.1336,0;-.686,7.3947,0;-.6789,4.3834,0;-2.0962,7.2722,0;-2.7399,7.2724,0;-3.4614,6.8525,0;-3.7815,6.2954,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.921,3.8548,0;-3.1531,3.2142,0;-3.8574,3.1505,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	DB13445_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13445_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13445_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13445_s0_p7.sdf