CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02929_p7 (3207)

Formula C₂₅H₃₃N₂O₂S

MW 425.61

InChIKey KCWGETCFOVJEPI-BIJCLXAANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 4.5643

PSA 59.28

MR 132.735

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.66361

PM7_Total_Energy_ev -4649.9729

PM7_Electronic_Energy_ev -41402.49123

PM7_Dipole_Debye 10.22882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.427

PM7_LUMO_Energy_ev -3.541

PM7_COSMO_Area_square_ang 457.28

PM7_COSMO_Volue_cubic_ang 536.58

PM7_Electron_Affinity_ev 3.541

PM7_Ionization_Energy_ev 10.427

PM7_Energy_Gap_ev 6.886

PM7_Global_Hardness_ev 3.443

PM7_Global_Softness_ev 0.2904443799012489

PM7_Chemical_Potential_ev -6.984

PM7_Electronigativity_ev 6.984

PM7_Back_Donation_Energy_ev -0.86075

PM7_Electrophilicity_ev 7.083394713912286

OPENEYE_Name 3-(4-benzylpiperidin-1-ium-1-yl)-1-(7-methoxy-3,5-dihydro-2~{H}-1,4-benzothiazepin-4-yl)propan-1-one

SMILES c1ccc(cc1)CC2CC[NH+](CC2)CCC(=O)N3Cc4cc(ccc4SCC3)OC

Canonical_SMILES COc1ccc2c(c1)CN(CCS2)C(=O)CC[N@@H+]1CC[C@H](CC1)Cc1ccccc1

InChI 1/C25H32N2O2S/c1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20/h2-8,18,21H,9-17,19H2,1H3/p+1/fC25H33N2O2S/h26H/q+1

InChI_3D 1S/C25H32N2O2S/c1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20/h2-8,18,21H,9-17,19H2,1H3/p+1

AuxInfo 1/1/N:22,1,2,3,4,5,6,7,15,16,24,17,18,25,19,20,23,8,14,10,21,9,11,12,13,27,26,28,29,30/E:(3,4)(5,6)(9,10)(12,13)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;;s9;;;s15;s16;;s19;s15s16;;s10s21;s13;s24;s13s14s19;s17s18s25;d13;s11s22;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:4.694,10.5774,0;5.3184,9.7962,0;3.7045,10.433,0;4.9494,8.8611,0;3.3355,9.498,0;3.9567,-.5076,0;3.0837,-1.0052,0;3.0895,1.006,0;2.222,.5029,0;3.9561,8.7073,0;3.9596,.4979,0;2.2192,-.5026,0;-.1859,1.6971,0;1.429,1.1418,0;2.9238,5.1495,0;2.0954,6.6739,0;2.0406,4.6695,0;1.2121,6.194,0;;.436,-.9143,0;2.9467,6.1493,0;4.8315,1.9945,0;3.589,7.7771,0;.1784,2.6283,0;.5427,3.5596,0;.4384,.9159,0;1.1803,5.1893,0;-1.1746,1.5469,0;4.8276,.9945,0;1.4241,-1.1362,0;4.8776,11.0425,0;5.8128,9.8705,0;3.394,10.825,0;5.2616,8.4706,0;2.8407,9.4258,0;4.3887,-.7594,0;3.0816,-1.5052,0;3.0903,1.506,0;1.2129,1.5927,0;1.821,1.4522,0;3.4181,5.2245,0;3.0831,4.6755,0;1.7843,7.0654,0;2.4273,7.0479,0;2.3528,4.2789,0;1.7109,4.2936,0;.7174,6.1218,0;1.0543,6.6684,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;3.4368,6.0502,0;4.3315,1.9965,0;5.3315,1.9925,0;4.8334,2.4945,0;4.0541,7.5936,0;3.1239,7.9606,0;-.2873,2.8105,0;.644,2.4462,0;.0771,3.7418,0;1.0083,3.3774,0;.6905,5.2898,0;

Duplicates DB02929_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02929_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02929_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02929_p7.sdf

Formula	C₂₅H₃₃N₂O₂S
MW	425.61
InChIKey	KCWGETCFOVJEPI-BIJCLXAANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	4.5643
PSA	59.28
MR	132.735
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.66361
PM7_Total_Energy_ev	-4649.9729
PM7_Electronic_Energy_ev	-41402.49123
PM7_Dipole_Debye	10.22882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.427
PM7_LUMO_Energy_ev	-3.541
PM7_COSMO_Area_square_ang	457.28
PM7_COSMO_Volue_cubic_ang	536.58
PM7_Electron_Affinity_ev	3.541
PM7_Ionization_Energy_ev	10.427
PM7_Energy_Gap_ev	6.886
PM7_Global_Hardness_ev	3.443
PM7_Global_Softness_ev	0.2904443799012489
PM7_Chemical_Potential_ev	-6.984
PM7_Electronigativity_ev	6.984
PM7_Back_Donation_Energy_ev	-0.86075
PM7_Electrophilicity_ev	7.083394713912286
OPENEYE_Name	3-(4-benzylpiperidin-1-ium-1-yl)-1-(7-methoxy-3,5-dihydro-2~{H}-1,4-benzothiazepin-4-yl)propan-1-one
SMILES	c1ccc(cc1)CC2CC[NH+](CC2)CCC(=O)N3Cc4cc(ccc4SCC3)OC
Canonical_SMILES	COc1ccc2c(c1)CN(CCS2)C(=O)CC[N@@H+]1CC[C@H](CC1)Cc1ccccc1
InChI	1/C25H32N2O2S/c1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20/h2-8,18,21H,9-17,19H2,1H3/p+1/fC25H33N2O2S/h26H/q+1
InChI_3D	1S/C25H32N2O2S/c1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20/h2-8,18,21H,9-17,19H2,1H3/p+1
AuxInfo	1/1/N:22,1,2,3,4,5,6,7,15,16,24,17,18,25,19,20,23,8,14,10,21,9,11,12,13,27,26,28,29,30/E:(3,4)(5,6)(9,10)(12,13)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;;s9;;;s15;s16;;s19;s15s16;;s10s21;s13;s24;s13s14s19;s17s18s25;d13;s11s22;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:4.694,10.5774,0;5.3184,9.7962,0;3.7045,10.433,0;4.9494,8.8611,0;3.3355,9.498,0;3.9567,-.5076,0;3.0837,-1.0052,0;3.0895,1.006,0;2.222,.5029,0;3.9561,8.7073,0;3.9596,.4979,0;2.2192,-.5026,0;-.1859,1.6971,0;1.429,1.1418,0;2.9238,5.1495,0;2.0954,6.6739,0;2.0406,4.6695,0;1.2121,6.194,0;;.436,-.9143,0;2.9467,6.1493,0;4.8315,1.9945,0;3.589,7.7771,0;.1784,2.6283,0;.5427,3.5596,0;.4384,.9159,0;1.1803,5.1893,0;-1.1746,1.5469,0;4.8276,.9945,0;1.4241,-1.1362,0;4.8776,11.0425,0;5.8128,9.8705,0;3.394,10.825,0;5.2616,8.4706,0;2.8407,9.4258,0;4.3887,-.7594,0;3.0816,-1.5052,0;3.0903,1.506,0;1.2129,1.5927,0;1.821,1.4522,0;3.4181,5.2245,0;3.0831,4.6755,0;1.7843,7.0654,0;2.4273,7.0479,0;2.3528,4.2789,0;1.7109,4.2936,0;.7174,6.1218,0;1.0543,6.6684,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;3.4368,6.0502,0;4.3315,1.9965,0;5.3315,1.9925,0;4.8334,2.4945,0;4.0541,7.5936,0;3.1239,7.9606,0;-.2873,2.8105,0;.644,2.4462,0;.0771,3.7418,0;1.0083,3.3774,0;.6905,5.2898,0;
Duplicates	DB02929_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02929_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02929_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02929_p7.sdf