CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14937 (12128)

Formula C₂₉H₃₁NO₆S

MW 521.63

InChIKey CODQKEMYZZKQAE-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.19

logP 5.809

PSA 111.17

MR 142.358

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.79917

PM7_Total_Energy_ev -6114.35091

PM7_Electronic_Energy_ev -52231.00223

PM7_Dipole_Debye 6.9946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev -0.374

PM7_COSMO_Area_square_ang 545.83

PM7_COSMO_Volue_cubic_ang 616.77

PM7_Electron_Affinity_ev 0.374

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 8.554

PM7_Global_Hardness_ev 4.277

PM7_Global_Softness_ev 0.23380874444704233

PM7_Chemical_Potential_ev -4.651

PM7_Electronigativity_ev 4.651

PM7_Back_Donation_Energy_ev -1.06925

PM7_Electrophilicity_ev 2.528852115969137

OPENEYE_Name (2~{S},3~{S},4~{R})-8-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.0^{2,4}]deca-1(10),6,8-triene-3-carboxylic acid

SMILES c1cc(cc(c1)COc2cc3c(cn2)C4C(C4C3)C(=O)O)c5c(cc(cc5C)OCCCS(=O)(=O)C)C

Canonical_SMILES OC(=O)[C@H]1[C@H]2[C@@H]1c1c(C2)cc(nc1)OCc1cccc(c1)c1c(C)cc(cc1C)OCCCS(=O)(=O)C

InChI 1/C29H31NO6S/c1-17-10-22(35-8-5-9-37(3,33)34)11-18(2)26(17)20-7-4-6-19(12-20)16-36-25-14-21-13-23-27(24(21)15-30-25)28(23)29(31)32/h4,6-7,10-12,14-15,23,27-28H,5,8-9,13,16H2,1-3H3,(H,31,32)/f/h31H

InChI_3D 1S/C29H31NO6S/c1-17-10-22(35-8-5-9-37(3,33)34)11-18(2)26(17)20-7-4-6-19(12-20)16-36-25-14-21-13-23-27(24(21)15-30-25)28(23)29(31)32/h4,6-7,10-12,14-15,23,27-28H,5,8-9,13,16H2,1-3H3,(H,31,32)/t23-,27-,28+/m1/s1

AuxInfo 1/1/N:23,24,25,1,27,3,2,28,29,6,7,4,19,5,8,26,14,15,13,9,11,16,22,12,17,10,20,21,18,30,31,34,32,33,35,36,37/E:(1,2)(10,11)(17,18)(31,32)(33,34)/F:23,24,25,1,27,3,2,28,29,6,7,4,19,5,8,26,14,15,13,9,11,16,22,12,17,10,20,21,18,30,34,31,32,33,35,36,37/E:(1,2)(10,11)(17,18)(33,34)/CRV:37.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2d4;s9;d5;d8s11;d3s4;d6s10;s7d10;s6d7;s5;;s11;s12;s18s20;s19s20s21;s14;s15;;s13;;s27;s27;s8d17;d18;;;s18;s16s28;s17s26;s25s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s34;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.866,5.5104,0;2.5982,-1.5076,0;3.4679,-.0063,0;2.5981,4.5104,0;.8675,.4975,0;1.7328,-.0038,0;1.7321,6.0104,0;2.5981,5.5104,0;0,2.0104,0;1.7284,-1.0038,0;2.5981,.4975,0;3.4724,-1.0115,0;.866,4.5104,0;4.2046,7.9498,0;1.94,6.9885,0;3.3412,6.1795,0;3.929,6.9885,0;2.9345,7.0931,0;.861,-1.5013,0;2.5981,2.2475,0;4.3304,-6.5127,0;0,3.0104,0;4.3348,-3.5127,0;4.3362,-2.5127,0;4.3333,-4.5127,0;1.732,4.0104,0;5.1749,8.1917,0;5.3319,-5.5142,0;3.3319,-5.5113,0;3.51,8.6691,0;4.3377,-1.5127,0;0,4.0104,0;4.3319,-5.5127,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,5.7604,0;2.596,-2.0076,0;3.9006,.2443,0;3.0311,4.2604,0;1.4427,7.0408,0;1.94,7.4885,0;3.7128,5.845,0;4.3784,6.7694,0;2.9345,7.5931,0;.6122,-1.0675,0;.4272,-1.75,0;1.1097,-1.935,0;3.0981,2.2475,0;2.0981,2.2475,0;2.5981,2.7475,0;3.8304,-6.512,0;4.8304,-6.5135,0;4.3297,-7.0127,0;-.5,3.0104,0;.5,3.0104,0;3.8348,-3.512,0;4.8348,-3.5135,0;4.8362,-2.5135,0;3.8362,-2.512,0;3.8333,-4.512,0;4.8333,-4.5135,0;3.6478,9.1498,0;

Duplicates DB14937

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14937.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14937.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14937.sdf

Formula	C₂₉H₃₁NO₆S
MW	521.63
InChIKey	CODQKEMYZZKQAE-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.19
logP	5.809
PSA	111.17
MR	142.358
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.79917
PM7_Total_Energy_ev	-6114.35091
PM7_Electronic_Energy_ev	-52231.00223
PM7_Dipole_Debye	6.9946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	-0.374
PM7_COSMO_Area_square_ang	545.83
PM7_COSMO_Volue_cubic_ang	616.77
PM7_Electron_Affinity_ev	0.374
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	8.554
PM7_Global_Hardness_ev	4.277
PM7_Global_Softness_ev	0.23380874444704233
PM7_Chemical_Potential_ev	-4.651
PM7_Electronigativity_ev	4.651
PM7_Back_Donation_Energy_ev	-1.06925
PM7_Electrophilicity_ev	2.528852115969137
OPENEYE_Name	(2~{S},3~{S},4~{R})-8-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.0^{2,4}]deca-1(10),6,8-triene-3-carboxylic acid
SMILES	c1cc(cc(c1)COc2cc3c(cn2)C4C(C4C3)C(=O)O)c5c(cc(cc5C)OCCCS(=O)(=O)C)C
Canonical_SMILES	OC(=O)[C@H]1[C@H]2[C@@H]1c1c(C2)cc(nc1)OCc1cccc(c1)c1c(C)cc(cc1C)OCCCS(=O)(=O)C
InChI	1/C29H31NO6S/c1-17-10-22(35-8-5-9-37(3,33)34)11-18(2)26(17)20-7-4-6-19(12-20)16-36-25-14-21-13-23-27(24(21)15-30-25)28(23)29(31)32/h4,6-7,10-12,14-15,23,27-28H,5,8-9,13,16H2,1-3H3,(H,31,32)/f/h31H
InChI_3D	1S/C29H31NO6S/c1-17-10-22(35-8-5-9-37(3,33)34)11-18(2)26(17)20-7-4-6-19(12-20)16-36-25-14-21-13-23-27(24(21)15-30-25)28(23)29(31)32/h4,6-7,10-12,14-15,23,27-28H,5,8-9,13,16H2,1-3H3,(H,31,32)/t23-,27-,28+/m1/s1
AuxInfo	1/1/N:23,24,25,1,27,3,2,28,29,6,7,4,19,5,8,26,14,15,13,9,11,16,22,12,17,10,20,21,18,30,31,34,32,33,35,36,37/E:(1,2)(10,11)(17,18)(31,32)(33,34)/F:23,24,25,1,27,3,2,28,29,6,7,4,19,5,8,26,14,15,13,9,11,16,22,12,17,10,20,21,18,30,34,31,32,33,35,36,37/E:(1,2)(10,11)(17,18)(33,34)/CRV:37.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2d4;s9;d5;d8s11;d3s4;d6s10;s7d10;s6d7;s5;;s11;s12;s18s20;s19s20s21;s14;s15;;s13;;s27;s27;s8d17;d18;;;s18;s16s28;s17s26;s25s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s34;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.866,5.5104,0;2.5982,-1.5076,0;3.4679,-.0063,0;2.5981,4.5104,0;.8675,.4975,0;1.7328,-.0038,0;1.7321,6.0104,0;2.5981,5.5104,0;0,2.0104,0;1.7284,-1.0038,0;2.5981,.4975,0;3.4724,-1.0115,0;.866,4.5104,0;4.2046,7.9498,0;1.94,6.9885,0;3.3412,6.1795,0;3.929,6.9885,0;2.9345,7.0931,0;.861,-1.5013,0;2.5981,2.2475,0;4.3304,-6.5127,0;0,3.0104,0;4.3348,-3.5127,0;4.3362,-2.5127,0;4.3333,-4.5127,0;1.732,4.0104,0;5.1749,8.1917,0;5.3319,-5.5142,0;3.3319,-5.5113,0;3.51,8.6691,0;4.3377,-1.5127,0;0,4.0104,0;4.3319,-5.5127,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,5.7604,0;2.596,-2.0076,0;3.9006,.2443,0;3.0311,4.2604,0;1.4427,7.0408,0;1.94,7.4885,0;3.7128,5.845,0;4.3784,6.7694,0;2.9345,7.5931,0;.6122,-1.0675,0;.4272,-1.75,0;1.1097,-1.935,0;3.0981,2.2475,0;2.0981,2.2475,0;2.5981,2.7475,0;3.8304,-6.512,0;4.8304,-6.5135,0;4.3297,-7.0127,0;-.5,3.0104,0;.5,3.0104,0;3.8348,-3.512,0;4.8348,-3.5135,0;4.8362,-2.5135,0;3.8362,-2.512,0;3.8333,-4.512,0;4.8333,-4.5135,0;3.6478,9.1498,0;
Duplicates	DB14937
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14937.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14937.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14937.sdf