CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02929_p0 (3206)

Formula C₂₅H₃₂N₂O₂S

MW 424.6

InChIKey KCWGETCFOVJEPI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 4.3501

PSA 58.08

MR 131.772

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.07417

PM7_Total_Energy_ev -4642.45586

PM7_Electronic_Energy_ev -40898.24789

PM7_Dipole_Debye 2.49177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.463

PM7_LUMO_Energy_ev -0.212

PM7_COSMO_Area_square_ang 456.38

PM7_COSMO_Volue_cubic_ang 534.82

PM7_Electron_Affinity_ev 0.212

PM7_Ionization_Energy_ev 8.463

PM7_Energy_Gap_ev 8.251

PM7_Global_Hardness_ev 4.1255

PM7_Global_Softness_ev 0.24239486122894194

PM7_Chemical_Potential_ev -4.3375

PM7_Electronigativity_ev 4.3375

PM7_Back_Donation_Energy_ev -1.031375

PM7_Electrophilicity_ev 2.280197097321537

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

SMILES c1ccc(cc1)CC2CCN(CC2)CCC(=O)N3Cc4cc(ccc4SCC3)OC

Canonical_SMILES COc1ccc2c(c1)CN(CCS2)C(=O)CCN1CCC(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

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

AuxInfo 1/0/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)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.1228,10.8754,0;1.1036,10.6802,0;-.541,10.1275,0;1.4239,9.7274,0;-.2207,9.1746,0;3.9567,-.5076,0;3.0837,-1.0052,0;3.0895,1.006,0;2.222,.5029,0;.7633,8.9698,0;3.9596,.4979,0;2.2192,-.5026,0;-.1859,1.6971,0;1.429,1.1418,0;2.2661,5.5837,0;.6503,6.2158,0;1.8999,4.6476,0;.2841,5.2797,0;;.436,-.9143,0;1.6395,6.3631,0;4.8315,1.9945,0;1.0819,8.0219,0;.1784,2.6283,0;.5427,3.5596,0;.4384,.9159,0;.907,4.4909,0;-1.1746,1.5469,0;4.8276,.9945,0;1.4241,-1.1362,0;-.0365,11.3494,0;1.4338,11.0556,0;-1.0309,10.2272,0;1.9142,9.6299,0;-.5526,8.8007,0;4.3887,-.7594,0;3.0816,-1.5052,0;3.0903,1.506,0;1.2129,1.5927,0;1.821,1.4522,0;2.5958,5.9596,0;2.6933,5.3239,0;.1602,6.3149,0;.6632,6.7157,0;2.3903,4.55,0;1.8899,4.1477,0;-.0478,4.9058,0;-.1423,5.5408,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;2.0781,6.6031,0;4.3315,1.9965,0;5.3315,1.9925,0;4.8334,2.4945,0;1.5559,8.1812,0;.608,7.8626,0;-.2873,2.8105,0;.644,2.4462,0;.0771,3.7418,0;1.0083,3.3774,0;

Duplicates DB02929_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02929_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02929_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02929_p0.sdf

Formula	C₂₅H₃₂N₂O₂S
MW	424.6
InChIKey	KCWGETCFOVJEPI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	4.3501
PSA	58.08
MR	131.772
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.07417
PM7_Total_Energy_ev	-4642.45586
PM7_Electronic_Energy_ev	-40898.24789
PM7_Dipole_Debye	2.49177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.463
PM7_LUMO_Energy_ev	-0.212
PM7_COSMO_Area_square_ang	456.38
PM7_COSMO_Volue_cubic_ang	534.82
PM7_Electron_Affinity_ev	0.212
PM7_Ionization_Energy_ev	8.463
PM7_Energy_Gap_ev	8.251
PM7_Global_Hardness_ev	4.1255
PM7_Global_Softness_ev	0.24239486122894194
PM7_Chemical_Potential_ev	-4.3375
PM7_Electronigativity_ev	4.3375
PM7_Back_Donation_Energy_ev	-1.031375
PM7_Electrophilicity_ev	2.280197097321537
OPENEYE_Name	3-(4-benzyl-1-piperidyl)-1-(7-methoxy-3,5-dihydro-2~{H}-1,4-benzothiazepin-4-yl)propan-1-one
SMILES	c1ccc(cc1)CC2CCN(CC2)CCC(=O)N3Cc4cc(ccc4SCC3)OC
Canonical_SMILES	COc1ccc2c(c1)CN(CCS2)C(=O)CCN1CCC(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
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
AuxInfo	1/0/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)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.1228,10.8754,0;1.1036,10.6802,0;-.541,10.1275,0;1.4239,9.7274,0;-.2207,9.1746,0;3.9567,-.5076,0;3.0837,-1.0052,0;3.0895,1.006,0;2.222,.5029,0;.7633,8.9698,0;3.9596,.4979,0;2.2192,-.5026,0;-.1859,1.6971,0;1.429,1.1418,0;2.2661,5.5837,0;.6503,6.2158,0;1.8999,4.6476,0;.2841,5.2797,0;;.436,-.9143,0;1.6395,6.3631,0;4.8315,1.9945,0;1.0819,8.0219,0;.1784,2.6283,0;.5427,3.5596,0;.4384,.9159,0;.907,4.4909,0;-1.1746,1.5469,0;4.8276,.9945,0;1.4241,-1.1362,0;-.0365,11.3494,0;1.4338,11.0556,0;-1.0309,10.2272,0;1.9142,9.6299,0;-.5526,8.8007,0;4.3887,-.7594,0;3.0816,-1.5052,0;3.0903,1.506,0;1.2129,1.5927,0;1.821,1.4522,0;2.5958,5.9596,0;2.6933,5.3239,0;.1602,6.3149,0;.6632,6.7157,0;2.3903,4.55,0;1.8899,4.1477,0;-.0478,4.9058,0;-.1423,5.5408,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;2.0781,6.6031,0;4.3315,1.9965,0;5.3315,1.9925,0;4.8334,2.4945,0;1.5559,8.1812,0;.608,7.8626,0;-.2873,2.8105,0;.644,2.4462,0;.0771,3.7418,0;1.0083,3.3774,0;
Duplicates	DB02929_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02929_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02929_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02929_p0.sdf