CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12042_p7 (9774)

Formula C₃₇H₄₉N₄O₄S

MW 645.88

InChIKey YQYSVMKCMIUCHY-KBRPAFIMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 95

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 100

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.43

logP 6.5594

PSA 129.21

MR 188.972

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.24744

PM7_Total_Energy_ev -7304.58286

PM7_Electronic_Energy_ev -87605.84394

PM7_Dipole_Debye 12.09906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.681

PM7_LUMO_Energy_ev -3.185

PM7_COSMO_Area_square_ang 610.29

PM7_COSMO_Volue_cubic_ang 829.58

PM7_Electron_Affinity_ev 3.185

PM7_Ionization_Energy_ev 10.681

PM7_Energy_Gap_ev 7.496

PM7_Global_Hardness_ev 3.748

PM7_Global_Softness_ev 0.26680896478121663

PM7_Chemical_Potential_ev -6.933

PM7_Electronigativity_ev 6.933

PM7_Back_Donation_Energy_ev -0.937

PM7_Electrophilicity_ev 6.412285085378869

OPENEYE_Name ~{N}-[1-[[(1~{R})-1-benzyl-2-oxo-2-[[1-(tetrahydropyran-4-ylmethyl)piperidin-1-ium-4-yl]methylamino]ethyl]carbamoyl]cyclopentyl]-6-methyl-benzothiophene-2-carboxamide

SMILES c1ccc(cc1)CC(C(=O)NCC2CC[NH+](CC2)CC3CCOCC3)NC(=O)C4(CCCC4)NC(=O)c5cc6ccc(cc6s5)C

Canonical_SMILES O=C([C@H](NC(=O)C1(CCCC1)NC(=O)c1cc2c(s1)cc(cc2)C)Cc1ccccc1)NC[C@@H]1CC[N@H+](CC1)CC1CCOCC1

InChI 1/C37H48N4O4S/c1-26-9-10-30-23-33(46-32(30)21-26)35(43)40-37(15-5-6-16-37)36(44)39-31(22-27-7-3-2-4-8-27)34(42)38-24-28-11-17-41(18-12-28)25-29-13-19-45-20-14-29/h2-4,7-10,21,23,28-29,31H,5-6,11-20,22,24-25H2,1H3,(H,38,42)(H,39,44)(H,40,43)/p+1/fC37H49N4O4S/h38-41H/q+1

InChI_3D 1S/C37H48N4O4S/c1-26-9-10-30-23-33(46-32(30)21-26)35(43)40-37(15-5-6-16-37)36(44)39-31(22-27-7-3-2-4-8-27)34(42)38-24-28-11-17-41(18-12-28)25-29-13-19-45-20-14-29/h2-4,7-10,21,23,28-29,31H,5-6,11-20,22,24-25H2,1H3,(H,38,42)(H,39,44)(H,40,43)/p+1/t31-/m1/s1

AuxInfo 1/1/N:33,1,2,3,18,19,5,6,7,4,22,23,24,25,20,21,26,27,28,29,9,34,8,36,35,12,11,30,31,10,37,13,14,17,15,16,32,41,40,39,38,44,42,43,45,46/E:(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4s8;d5s6;s7d9;s9d10;d8;s14;;;;s18;s18;s19;;;;;s22;s23;s24;s25;s22s23;s24s25;s16s20s21;s12;s11;s31;s30;s17s34;s26s27s35;s15s32;s16s37;s17s36;d15;d16;d17;s28s29;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s39;s40;s41;s38;/rC:-3.5124,-3.913,0;-3.1722,-2.9726,0;-2.8726,-4.6815,0;7.8149,-6.4971,0;-2.1821,-2.799,0;-1.8825,-4.5079,0;8.5112,-5.7786,0;6.0091,-6.8243,0;7.2582,-4.5641,0;6.8433,-6.2601,0;-1.5322,-3.5658,0;8.2329,-4.812,0;6.5647,-5.2924,0;5.2147,-6.2051,0;4.2538,-6.4817,0;1.5498,-4.5483,0;1.4227,-3.0477,0;.6116,-7.3103,0;1.4596,-7.8434,0;.8542,-6.3388,0;2.2296,-7.1983,0;-.8675,.4975,0;.8675,.4975,0;-3.124,5.1821,0;-1.389,5.1872,0;-.8675,1.5027,0;.8675,1.5027,0;-3.1269,6.1873,0;-1.3919,6.1924,0;;-2.255,4.6871,0;1.852,-6.272,0;8.9289,-4.094,0;-.5473,-3.3931,0;-1.1275,3.3488,0;1.1236,-1.3417,0;.4377,-3.2204,0;0,2.0104,0;3.5337,-5.7879,0;.6104,-4.2054,0;1.7656,-2.1083,0;4.0129,-7.4523,0;2.3164,-3.9062,0;2.0647,-3.8144,0;-2.2609,6.6975,0;5.5582,-5.2585,0;-4.0049,-3.9993,0;-3.4938,-2.5897,0;-3.0447,-5.1509,0;7.9535,-6.9775,0;-2.012,-2.3288,0;-1.5626,-4.8922,0;8.9963,-5.8997,0;5.9922,-7.324,0;7.1199,-4.0836,0;.3916,-7.7593,0;.142,-7.1388,0;1.8188,-8.1912,0;1.151,-8.2367,0;.3592,-6.2686,0;.8727,-5.8391,0;2.6706,-6.9627,0;2.5094,-7.6126,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-3.2927,4.7114,0;-3.6167,5.267,0;-.8968,5.275,0;-1.2175,4.7175,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.6189,6.098,0;-3.3012,6.6559,0;-1.2205,6.662,0;-.8995,6.106,0;-.321,-.3833,0;-2.5749,4.3029,0;9.2879,-4.442,0;8.5699,-3.746,0;9.2769,-3.7349,0;-.6336,-2.9006,0;-.4609,-3.8856,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.5069,-1.0206,0;.7402,-1.6627,0;.3514,-2.7279,0;3.6541,-5.3026,0;.2271,-4.5264,0;2.2581,-2.022,0;.3221,2.3928,0;

Duplicates DB12042_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12042_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12042_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12042_p7.sdf

Formula	C₃₇H₄₉N₄O₄S
MW	645.88
InChIKey	YQYSVMKCMIUCHY-KBRPAFIMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	95
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	100
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.43
logP	6.5594
PSA	129.21
MR	188.972
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.24744
PM7_Total_Energy_ev	-7304.58286
PM7_Electronic_Energy_ev	-87605.84394
PM7_Dipole_Debye	12.09906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.681
PM7_LUMO_Energy_ev	-3.185
PM7_COSMO_Area_square_ang	610.29
PM7_COSMO_Volue_cubic_ang	829.58
PM7_Electron_Affinity_ev	3.185
PM7_Ionization_Energy_ev	10.681
PM7_Energy_Gap_ev	7.496
PM7_Global_Hardness_ev	3.748
PM7_Global_Softness_ev	0.26680896478121663
PM7_Chemical_Potential_ev	-6.933
PM7_Electronigativity_ev	6.933
PM7_Back_Donation_Energy_ev	-0.937
PM7_Electrophilicity_ev	6.412285085378869
OPENEYE_Name	~{N}-[1-[[(1~{R})-1-benzyl-2-oxo-2-[[1-(tetrahydropyran-4-ylmethyl)piperidin-1-ium-4-yl]methylamino]ethyl]carbamoyl]cyclopentyl]-6-methyl-benzothiophene-2-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)NCC2CC[NH+](CC2)CC3CCOCC3)NC(=O)C4(CCCC4)NC(=O)c5cc6ccc(cc6s5)C
Canonical_SMILES	O=C([C@H](NC(=O)C1(CCCC1)NC(=O)c1cc2c(s1)cc(cc2)C)Cc1ccccc1)NC[C@@H]1CC[N@H+](CC1)CC1CCOCC1
InChI	1/C37H48N4O4S/c1-26-9-10-30-23-33(46-32(30)21-26)35(43)40-37(15-5-6-16-37)36(44)39-31(22-27-7-3-2-4-8-27)34(42)38-24-28-11-17-41(18-12-28)25-29-13-19-45-20-14-29/h2-4,7-10,21,23,28-29,31H,5-6,11-20,22,24-25H2,1H3,(H,38,42)(H,39,44)(H,40,43)/p+1/fC37H49N4O4S/h38-41H/q+1
InChI_3D	1S/C37H48N4O4S/c1-26-9-10-30-23-33(46-32(30)21-26)35(43)40-37(15-5-6-16-37)36(44)39-31(22-27-7-3-2-4-8-27)34(42)38-24-28-11-17-41(18-12-28)25-29-13-19-45-20-14-29/h2-4,7-10,21,23,28-29,31H,5-6,11-20,22,24-25H2,1H3,(H,38,42)(H,39,44)(H,40,43)/p+1/t31-/m1/s1
AuxInfo	1/1/N:33,1,2,3,18,19,5,6,7,4,22,23,24,25,20,21,26,27,28,29,9,34,8,36,35,12,11,30,31,10,37,13,14,17,15,16,32,41,40,39,38,44,42,43,45,46/E:(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4s8;d5s6;s7d9;s9d10;d8;s14;;;;s18;s18;s19;;;;;s22;s23;s24;s25;s22s23;s24s25;s16s20s21;s12;s11;s31;s30;s17s34;s26s27s35;s15s32;s16s37;s17s36;d15;d16;d17;s28s29;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s39;s40;s41;s38;/rC:-3.5124,-3.913,0;-3.1722,-2.9726,0;-2.8726,-4.6815,0;7.8149,-6.4971,0;-2.1821,-2.799,0;-1.8825,-4.5079,0;8.5112,-5.7786,0;6.0091,-6.8243,0;7.2582,-4.5641,0;6.8433,-6.2601,0;-1.5322,-3.5658,0;8.2329,-4.812,0;6.5647,-5.2924,0;5.2147,-6.2051,0;4.2538,-6.4817,0;1.5498,-4.5483,0;1.4227,-3.0477,0;.6116,-7.3103,0;1.4596,-7.8434,0;.8542,-6.3388,0;2.2296,-7.1983,0;-.8675,.4975,0;.8675,.4975,0;-3.124,5.1821,0;-1.389,5.1872,0;-.8675,1.5027,0;.8675,1.5027,0;-3.1269,6.1873,0;-1.3919,6.1924,0;;-2.255,4.6871,0;1.852,-6.272,0;8.9289,-4.094,0;-.5473,-3.3931,0;-1.1275,3.3488,0;1.1236,-1.3417,0;.4377,-3.2204,0;0,2.0104,0;3.5337,-5.7879,0;.6104,-4.2054,0;1.7656,-2.1083,0;4.0129,-7.4523,0;2.3164,-3.9062,0;2.0647,-3.8144,0;-2.2609,6.6975,0;5.5582,-5.2585,0;-4.0049,-3.9993,0;-3.4938,-2.5897,0;-3.0447,-5.1509,0;7.9535,-6.9775,0;-2.012,-2.3288,0;-1.5626,-4.8922,0;8.9963,-5.8997,0;5.9922,-7.324,0;7.1199,-4.0836,0;.3916,-7.7593,0;.142,-7.1388,0;1.8188,-8.1912,0;1.151,-8.2367,0;.3592,-6.2686,0;.8727,-5.8391,0;2.6706,-6.9627,0;2.5094,-7.6126,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-3.2927,4.7114,0;-3.6167,5.267,0;-.8968,5.275,0;-1.2175,4.7175,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.6189,6.098,0;-3.3012,6.6559,0;-1.2205,6.662,0;-.8995,6.106,0;-.321,-.3833,0;-2.5749,4.3029,0;9.2879,-4.442,0;8.5699,-3.746,0;9.2769,-3.7349,0;-.6336,-2.9006,0;-.4609,-3.8856,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.5069,-1.0206,0;.7402,-1.6627,0;.3514,-2.7279,0;3.6541,-5.3026,0;.2271,-4.5264,0;2.2581,-2.022,0;.3221,2.3928,0;
Duplicates	DB12042_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12042_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12042_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12042_p7.sdf