CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08815_p0_t1 (8451)

Formula C₂₈H₃₇N₄O₂S

MW 493.69

InChIKey XNAWUDONOGZGEH-GXVNJQGYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 7

Number_Bonds 78

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.73

logP 5.7194

PSA 94.2

MR 151.322

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.57573

PM7_Total_Energy_ev -5442.57671

PM7_Electronic_Energy_ev -54272.51569

PM7_Dipole_Debye 5.05373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.186

PM7_LUMO_Energy_ev -3.44

PM7_COSMO_Area_square_ang 493.36

PM7_COSMO_Volue_cubic_ang 602.09

PM7_Electron_Affinity_ev 3.44

PM7_Ionization_Energy_ev 10.186

PM7_Energy_Gap_ev 6.746

PM7_Global_Hardness_ev 3.373

PM7_Global_Softness_ev 0.2964719833975689

PM7_Chemical_Potential_ev -6.813

PM7_Electronigativity_ev 6.813

PM7_Back_Donation_Energy_ev -0.84325

PM7_Electrophilicity_ev 6.880665431366736

OPENEYE_Name (1~{R},7~{S})-4-[[(1~{R},2~{R})-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.0^{2,6}]deca-2,5-diene-3,5-diol

SMILES c1ccc2c(c1)c(ns2)N3CC[NH+](CC3)CC4CCCCC4Cn5c(c6c(c5O)C7CCC6C7)O

Canonical_SMILES Oc1c2[C@@H]3CC[C@H](c2c(n1C[C@@H]1CCCC[C@H]1C[NH+]1CCN(CC1)c1nsc2c1cccc2)O)C3

InChI 1/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,33-34H,1-2,5-6,9-17H2/p+1/fC28H37N4O2S/h30H/q+1

InChI_3D 1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,33-34H,1-2,5-6,9-17H2/p+1/t18-,19+,20-,21-/m0/s1

AuxInfo 1/1/N:13,12,1,2,17,16,3,4,14,15,21,22,19,20,18,28,27,23,24,26,25,5,8,6,7,9,10,11,29,32,31,30,33,34,35/E:(9,10)(11,12)(13,14)(18,19)(24,25)(27,28)(33,34)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;s5;d6;d7;;s12;;s14;s12;s13;;;;s19;s20;s6s14s18;s7s15s18;s16;s17s25;s25;s26;d9;s10s11s27;s9s19s20;s21s22s28;s10;s11;s8s29;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s28;s28;s32;s33;s34;/rC:.283,7.8856,0;.7613,8.7703,0;.8097,7.0347,0;1.7664,8.8043,0;1.8094,7.0587,0;-1.5469,-.4983,0;-1.5474,.5076,0;2.2884,7.9446,0;2.5039,6.3294,0;-.5982,-.8144,0;-.5899,.8205,0;3.3318,-1.6487,0;4.2749,-1.316,0;-3.2852,-.4992,0;-3.2856,.5069,0;2.5684,-1.0027,0;4.4564,-.3274,0;-2.9659,-.0171,0;3.0866,4.6998,0;1.3803,5.013,0;2.9051,3.7112,0;1.1989,4.0244,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;2.75,-.014,0;3.6949,.3287,0;1,-.0051,0;2.8276,1.8486,0;3.4122,6.7645,0;;2.3233,5.3458,0;1.9604,3.3686,0;-.2952,-1.7674,0;-.2793,1.771,0;3.2789,7.7627,0;-.2168,7.8709,0;.4981,9.1954,0;.5716,6.5951,0;2.0043,9.2441,0;2.9468,-1.9677,0;3.5783,-2.0837,0;4.3573,-1.8092,0;4.7749,-1.32,0;-3.4606,-.9674,0;-3.7772,-.4102,0;-3.778,.4203,0;-3.4559,.977,0;2.0996,-.8288,0;2.3162,-1.4344,0;4.9247,-.5026,0;4.7112,.1029,0;-3.3513,-.3357,0;-3.3524,.3001,0;3.3389,5.1315,0;3.5554,4.5259,0;.8804,5.017,0;1.2979,5.5061,0;3.4051,3.7086,0;2.9904,3.2185,0;.9442,3.5941,0;.7306,4.1996,0;-2.4272,-1.5122,0;-2.4134,1.5074,0;2.6647,.4787,0;4.0808,.6466,0;1.0025,.4949,0;.9974,-.5051,0;2.3933,1.6009,0;3.2619,2.0964,0;1.5745,3.0507,0;.1932,-1.8744,0;-.6133,2.1432,0;

Duplicates DB08815_p0_t1;DB08815_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08815_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08815_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08815_p0_t1.sdf

Formula	C₂₈H₃₇N₄O₂S
MW	493.69
InChIKey	XNAWUDONOGZGEH-GXVNJQGYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	7
Number_Bonds	78
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.73
logP	5.7194
PSA	94.2
MR	151.322
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.57573
PM7_Total_Energy_ev	-5442.57671
PM7_Electronic_Energy_ev	-54272.51569
PM7_Dipole_Debye	5.05373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.186
PM7_LUMO_Energy_ev	-3.44
PM7_COSMO_Area_square_ang	493.36
PM7_COSMO_Volue_cubic_ang	602.09
PM7_Electron_Affinity_ev	3.44
PM7_Ionization_Energy_ev	10.186
PM7_Energy_Gap_ev	6.746
PM7_Global_Hardness_ev	3.373
PM7_Global_Softness_ev	0.2964719833975689
PM7_Chemical_Potential_ev	-6.813
PM7_Electronigativity_ev	6.813
PM7_Back_Donation_Energy_ev	-0.84325
PM7_Electrophilicity_ev	6.880665431366736
OPENEYE_Name	(1~{R},7~{S})-4-[[(1~{R},2~{R})-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.0^{2,6}]deca-2,5-diene-3,5-diol
SMILES	c1ccc2c(c1)c(ns2)N3CC[NH+](CC3)CC4CCCCC4Cn5c(c6c(c5O)C7CCC6C7)O
Canonical_SMILES	Oc1c2[C@@H]3CC[C@H](c2c(n1C[C@@H]1CCCC[C@H]1C[NH+]1CCN(CC1)c1nsc2c1cccc2)O)C3
InChI	1/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,33-34H,1-2,5-6,9-17H2/p+1/fC28H37N4O2S/h30H/q+1
InChI_3D	1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,33-34H,1-2,5-6,9-17H2/p+1/t18-,19+,20-,21-/m0/s1
AuxInfo	1/1/N:13,12,1,2,17,16,3,4,14,15,21,22,19,20,18,28,27,23,24,26,25,5,8,6,7,9,10,11,29,32,31,30,33,34,35/E:(9,10)(11,12)(13,14)(18,19)(24,25)(27,28)(33,34)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;s5;d6;d7;;s12;;s14;s12;s13;;;;s19;s20;s6s14s18;s7s15s18;s16;s17s25;s25;s26;d9;s10s11s27;s9s19s20;s21s22s28;s10;s11;s8s29;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s28;s28;s32;s33;s34;/rC:.283,7.8856,0;.7613,8.7703,0;.8097,7.0347,0;1.7664,8.8043,0;1.8094,7.0587,0;-1.5469,-.4983,0;-1.5474,.5076,0;2.2884,7.9446,0;2.5039,6.3294,0;-.5982,-.8144,0;-.5899,.8205,0;3.3318,-1.6487,0;4.2749,-1.316,0;-3.2852,-.4992,0;-3.2856,.5069,0;2.5684,-1.0027,0;4.4564,-.3274,0;-2.9659,-.0171,0;3.0866,4.6998,0;1.3803,5.013,0;2.9051,3.7112,0;1.1989,4.0244,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;2.75,-.014,0;3.6949,.3287,0;1,-.0051,0;2.8276,1.8486,0;3.4122,6.7645,0;;2.3233,5.3458,0;1.9604,3.3686,0;-.2952,-1.7674,0;-.2793,1.771,0;3.2789,7.7627,0;-.2168,7.8709,0;.4981,9.1954,0;.5716,6.5951,0;2.0043,9.2441,0;2.9468,-1.9677,0;3.5783,-2.0837,0;4.3573,-1.8092,0;4.7749,-1.32,0;-3.4606,-.9674,0;-3.7772,-.4102,0;-3.778,.4203,0;-3.4559,.977,0;2.0996,-.8288,0;2.3162,-1.4344,0;4.9247,-.5026,0;4.7112,.1029,0;-3.3513,-.3357,0;-3.3524,.3001,0;3.3389,5.1315,0;3.5554,4.5259,0;.8804,5.017,0;1.2979,5.5061,0;3.4051,3.7086,0;2.9904,3.2185,0;.9442,3.5941,0;.7306,4.1996,0;-2.4272,-1.5122,0;-2.4134,1.5074,0;2.6647,.4787,0;4.0808,.6466,0;1.0025,.4949,0;.9974,-.5051,0;2.3933,1.6009,0;3.2619,2.0964,0;1.5745,3.0507,0;.1932,-1.8744,0;-.6133,2.1432,0;
Duplicates	DB08815_p0_t1;DB08815_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08815_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08815_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08815_p0_t1.sdf