CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12655_p7 (10432)

Formula C₂₉H₄₉N₂O₃S

MW 505.78

InChIKey HZLFFNCLTRVYJG-JHAZEFDSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 84

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 89

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 4.19

logP 7.0435

PSA 80.39

MR 148.667

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.79988

PM7_Total_Energy_ev -5653.86821

PM7_Electronic_Energy_ev -61334.39683

PM7_Dipole_Debye 34.37764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.062

PM7_LUMO_Energy_ev -3.593

PM7_COSMO_Area_square_ang 502.38

PM7_COSMO_Volue_cubic_ang 643.09

PM7_Electron_Affinity_ev 3.593

PM7_Ionization_Energy_ev 11.062

PM7_Energy_Gap_ev 7.469

PM7_Global_Hardness_ev 3.7345

PM7_Global_Softness_ev 0.2677734636497523

PM7_Chemical_Potential_ev -7.3275

PM7_Electronigativity_ev 7.3275

PM7_Back_Donation_Energy_ev -0.933625

PM7_Electrophilicity_ev 7.1886807136162805

OPENEYE_Name ~{N}-[(3~{R},3'~{R},3'~{a}~{S},4~{a}~{R},6'~{S},6~{a}~{R},6~{b}~{S},7'~{a}~{R},9~{S},12~{a}~{S},12~{b}~{S})-3',6',11,12~{b}-tetramethylspiro[1,2,3,4,4~{a},5,6,6~{a},6~{b},7,8,10,12,12~{a}-tetradecahydronaphtho[2,1-a]azulene-9,2'-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-furo[3,2-b]pyridin-4-ium]-3-yl]methanesulfonamide

SMILES C12=C(CC3(CCC1C4CCC5CC(CCC5(C4C2)C)NS(=O)(=O)C)C(C6C(O3)CC(C[NH2+]6)C)C)C

Canonical_SMILES C[C@@H]1C[NH2+][C@@H]2[C@@H](C1)O[C@@]1([C@@H]2C)CC[C@@H]2C(=C(C1)C)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)NS(=O)(=O)C

InChI 1/C29H48N2O3S/c1-17-12-26-27(30-16-17)19(3)29(34-26)11-9-22-23-7-6-20-13-21(31-35(5,32)33)8-10-28(20,4)25(23)14-24(22)18(2)15-29/h17,19-23,25-27,30-31H,6-16H2,1-5H3/p+1/fC29H49N2O3S/h30H/q+1

InChI_3D 1S/C29H48N2O3S/c1-17-12-26-27(30-16-17)19(3)29(34-26)11-9-22-23-7-6-20-13-21(31-35(5,32)33)8-10-28(20,4)25(23)14-24(22)18(2)15-29/h17,19-23,25-27,30-31H,6-16H2,1-5H3/p+1/t17-,19+,20+,21+,22-,23-,25-,26+,27-,28-,29-/m0/s1

AuxInfo 1/1/N:26,25,27,28,29,6,7,8,5,9,10,12,11,3,4,13,18,2,19,16,21,14,17,1,15,22,20,23,24,30,31,32,33,34,35/E:(32,33)/F:m/E:m/CRV:35.6/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;s8;s5;;;;s1s5;s3;s6s11;s7s14s15;s12s13;;s19;s8s11;s12s20;s9s15s16;s4s10s19;s2;s18;s19;s23;;s13s20;s21;;;s22s24;s29s31d32d33;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s31;s30;/rC:;-.6235,.7818,0;-.309,-.9511,0;-.401,1.7568,0;1.6235,.7818,0;2.3271,-2.3523,0;2.2226,-1.3578,0;-.1,-4.1157,0;-.2045,-3.1211,0;1.401,1.7568,0;1.6226,-3.9346,0;-.5,4.5955,0;1,5.4615,0;1,0,0;.5,-1.5388,0;1.5181,-2.9401,0;1.309,-.9511,0;0,5.4615,0;1.309,2.7784,0;1,3.7295,0;.8136,-4.5224,0;0,3.7295,0;.6045,-2.5334,0;.5,2.1906,0;-2.3296,.3924,0;-1.6445,6.0601,0;2.9077,3.4902,0;.709,-3.5279,0;1.5886,-7.6787,0;1.5,4.5955,0;2.0724,-5.7381,0;2.8008,-6.9503,0;.8602,-6.4664,0;-.309,2.7784,0;1.8305,-6.7084,0;-.559,-1.3841,0;-.7658,-.7477,0;-.901,1.7568,0;-.5122,2.2442,0;2.074,.9988,0;1.9352,.3909,0;2.8077,-2.2145,0;2.5463,-2.8017,0;2.3435,-.8726,0;2.7213,-1.3927,0;-.2209,-4.6008,0;-.5988,-4.0808,0;-.6851,-3.259,0;-.4237,-2.6717,0;1.5122,2.2442,0;1.901,1.7568,0;2.1032,-3.7968,0;1.8418,-4.384,0;-.883,4.2741,0;-.883,4.9169,0;.9132,5.9539,0;1.4699,5.6325,0;.7831,.4505,0;.067,-1.7888,0;1.4658,-2.4428,0;1.6806,-.6165,0;.0868,5.9539,0;1.559,2.3454,0;.7061,3.325,0;.534,-4.9369,0;-.4973,3.6772,0;-2.2184,-.095,0;-2.4409,.8799,0;-2.8171,.2812,0;-1.8155,5.5902,0;-1.4734,6.5299,0;-2.1143,6.2311,0;2.7044,3.947,0;3.1111,3.0334,0;3.3645,3.6936,0;1.2063,-3.4756,0;.7613,-4.0251,0;.2118,-3.5801,0;2.0737,-7.7996,0;1.4676,-8.1638,0;1.1034,-7.5577,0;1.883,4.9169,0;2.553,-5.6002,0;1.883,4.2741,0;

Duplicates DB12655_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12655_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12655_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12655_p7.sdf

Formula	C₂₉H₄₉N₂O₃S
MW	505.78
InChIKey	HZLFFNCLTRVYJG-JHAZEFDSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	84
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	89
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	4.19
logP	7.0435
PSA	80.39
MR	148.667
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.79988
PM7_Total_Energy_ev	-5653.86821
PM7_Electronic_Energy_ev	-61334.39683
PM7_Dipole_Debye	34.37764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.062
PM7_LUMO_Energy_ev	-3.593
PM7_COSMO_Area_square_ang	502.38
PM7_COSMO_Volue_cubic_ang	643.09
PM7_Electron_Affinity_ev	3.593
PM7_Ionization_Energy_ev	11.062
PM7_Energy_Gap_ev	7.469
PM7_Global_Hardness_ev	3.7345
PM7_Global_Softness_ev	0.2677734636497523
PM7_Chemical_Potential_ev	-7.3275
PM7_Electronigativity_ev	7.3275
PM7_Back_Donation_Energy_ev	-0.933625
PM7_Electrophilicity_ev	7.1886807136162805
OPENEYE_Name	~{N}-[(3~{R},3'~{R},3'~{a}~{S},4~{a}~{R},6'~{S},6~{a}~{R},6~{b}~{S},7'~{a}~{R},9~{S},12~{a}~{S},12~{b}~{S})-3',6',11,12~{b}-tetramethylspiro[1,2,3,4,4~{a},5,6,6~{a},6~{b},7,8,10,12,12~{a}-tetradecahydronaphtho[2,1-a]azulene-9,2'-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-furo[3,2-b]pyridin-4-ium]-3-yl]methanesulfonamide
SMILES	C12=C(CC3(CCC1C4CCC5CC(CCC5(C4C2)C)NS(=O)(=O)C)C(C6C(O3)CC(C[NH2+]6)C)C)C
Canonical_SMILES	C[C@@H]1C[NH2+][C@@H]2[C@@H](C1)O[C@@]1([C@@H]2C)CC[C@@H]2C(=C(C1)C)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)NS(=O)(=O)C
InChI	1/C29H48N2O3S/c1-17-12-26-27(30-16-17)19(3)29(34-26)11-9-22-23-7-6-20-13-21(31-35(5,32)33)8-10-28(20,4)25(23)14-24(22)18(2)15-29/h17,19-23,25-27,30-31H,6-16H2,1-5H3/p+1/fC29H49N2O3S/h30H/q+1
InChI_3D	1S/C29H48N2O3S/c1-17-12-26-27(30-16-17)19(3)29(34-26)11-9-22-23-7-6-20-13-21(31-35(5,32)33)8-10-28(20,4)25(23)14-24(22)18(2)15-29/h17,19-23,25-27,30-31H,6-16H2,1-5H3/p+1/t17-,19+,20+,21+,22-,23-,25-,26+,27-,28-,29-/m0/s1
AuxInfo	1/1/N:26,25,27,28,29,6,7,8,5,9,10,12,11,3,4,13,18,2,19,16,21,14,17,1,15,22,20,23,24,30,31,32,33,34,35/E:(32,33)/F:m/E:m/CRV:35.6/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;s8;s5;;;;s1s5;s3;s6s11;s7s14s15;s12s13;;s19;s8s11;s12s20;s9s15s16;s4s10s19;s2;s18;s19;s23;;s13s20;s21;;;s22s24;s29s31d32d33;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s31;s30;/rC:;-.6235,.7818,0;-.309,-.9511,0;-.401,1.7568,0;1.6235,.7818,0;2.3271,-2.3523,0;2.2226,-1.3578,0;-.1,-4.1157,0;-.2045,-3.1211,0;1.401,1.7568,0;1.6226,-3.9346,0;-.5,4.5955,0;1,5.4615,0;1,0,0;.5,-1.5388,0;1.5181,-2.9401,0;1.309,-.9511,0;0,5.4615,0;1.309,2.7784,0;1,3.7295,0;.8136,-4.5224,0;0,3.7295,0;.6045,-2.5334,0;.5,2.1906,0;-2.3296,.3924,0;-1.6445,6.0601,0;2.9077,3.4902,0;.709,-3.5279,0;1.5886,-7.6787,0;1.5,4.5955,0;2.0724,-5.7381,0;2.8008,-6.9503,0;.8602,-6.4664,0;-.309,2.7784,0;1.8305,-6.7084,0;-.559,-1.3841,0;-.7658,-.7477,0;-.901,1.7568,0;-.5122,2.2442,0;2.074,.9988,0;1.9352,.3909,0;2.8077,-2.2145,0;2.5463,-2.8017,0;2.3435,-.8726,0;2.7213,-1.3927,0;-.2209,-4.6008,0;-.5988,-4.0808,0;-.6851,-3.259,0;-.4237,-2.6717,0;1.5122,2.2442,0;1.901,1.7568,0;2.1032,-3.7968,0;1.8418,-4.384,0;-.883,4.2741,0;-.883,4.9169,0;.9132,5.9539,0;1.4699,5.6325,0;.7831,.4505,0;.067,-1.7888,0;1.4658,-2.4428,0;1.6806,-.6165,0;.0868,5.9539,0;1.559,2.3454,0;.7061,3.325,0;.534,-4.9369,0;-.4973,3.6772,0;-2.2184,-.095,0;-2.4409,.8799,0;-2.8171,.2812,0;-1.8155,5.5902,0;-1.4734,6.5299,0;-2.1143,6.2311,0;2.7044,3.947,0;3.1111,3.0334,0;3.3645,3.6936,0;1.2063,-3.4756,0;.7613,-4.0251,0;.2118,-3.5801,0;2.0737,-7.7996,0;1.4676,-8.1638,0;1.1034,-7.5577,0;1.883,4.9169,0;2.553,-5.6002,0;1.883,4.2741,0;
Duplicates	DB12655_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12655_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12655_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12655_p7.sdf