CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14793_p0 (12031)

Formula C₃₈H₄₈Cl₂N₄O₄S

MW 727.79

InChIKey QBGKPEROWUKSBK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 101

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.54

logP 8.085

PSA 90.9

MR 215.997

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.96307

PM7_Total_Energy_ev -7951.30142

PM7_Electronic_Energy_ev -100357.81941

PM7_Dipole_Debye 8.14187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.877

PM7_LUMO_Energy_ev -0.356

PM7_COSMO_Area_square_ang 613.13

PM7_COSMO_Volue_cubic_ang 890.28

PM7_Electron_Affinity_ev 0.356

PM7_Ionization_Energy_ev 8.877

PM7_Energy_Gap_ev 8.521

PM7_Global_Hardness_ev 4.2605

PM7_Global_Softness_ev 0.23471423541837813

PM7_Chemical_Potential_ev -4.6165

PM7_Electronigativity_ev 4.6165

PM7_Back_Donation_Energy_ev -1.065125

PM7_Electrophilicity_ev 2.501123371669992

OPENEYE_Name [(4~{S},5~{R})-2-(4-~{tert}-butyl-2-ethoxy-phenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-imidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone

SMILES c1cc(cc(c1C2=NC(C(N2C(=O)N3CCN(CC3)CCCS(=O)(=O)C)(c4ccc(cc4)Cl)C)(c5ccc(cc5)Cl)C)OCC)C(C)(C)C

Canonical_SMILES CCOc1cc(ccc1C1=N[C@@]([C@@](N1C(=O)N1CCN(CC1)CCCS(=O)(=O)C)(C)c1ccc(cc1)Cl)(C)c1ccc(cc1)Cl)C(C)(C)C

InChI 1/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3

InChI_3D 1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1

AuxInfo 1/0/N:29,30,31,32,27,28,33,36,34,2,3,4,5,6,7,8,9,10,1,35,23,24,21,22,37,11,13,14,15,17,18,12,16,19,20,38,25,26,48,49,39,42,41,40,43,44,45,46,47/E:(2,3,4)(10,11)(12,13)(15,16)(17,18)(21,22)(23,24)(46,47)/CRV:49.6/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1;s2d3;s4d5;s6d11;s11d12;s7d8;s9d10;s12;;;;s21;s22;s13;s14s25;s25;s26;;;;;;;s34;s29;s34;s15s30s31s32;d19s25;s19s20s26;s20s21s22;s23s24s35;d20;;;s16s36;s33s37d44d45;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;/rC:-.4128,-4.6103,0;4.6335,-5.1026,0;5.6499,-3.6965,0;4.9748,-1.7183,0;3.952,-.3168,0;-1.1541,-5.2816,0;5.4481,-5.6914,0;6.4645,-4.2853,0;5.7867,-1.1257,0;4.7639,.2758,0;.0069,-6.5711,0;.5432,-4.921,0;4.7385,-4.1081,0;4.0615,-1.3108,0;-.9491,-6.2604,0;.7578,-5.903,0;6.3678,-5.2858,0;5.6854,-.1256,0;1.8403,-3.7463,0;.8674,-2.2476,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.3202,-3.0829,0;2.648,-2.3425,0;3.9869,-2.3375,0;2.1479,-1.4765,0;2.1245,-8.1684,0;-2.3613,-6.1842,0;-1.0253,-7.6725,0;-2.4375,-7.5963,0;.8674,6.5126,0;.8674,3.5126,0;.8674,2.5126,0;1.9167,-7.1903,0;.8674,4.5126,0;-1.6933,-6.9283,0;2.8208,-3.9509,0;1.7334,-2.7476,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-2.7476,0;1.8674,5.5126,0;-.1326,5.5126,0;1.7089,-6.2121,0;.8674,5.5126,0;7.1782,-5.8717,0;6.4932,.4639,0;-.5174,-4.1214,0;4.1769,-5.3064,0;5.7002,-3.199,0;5.0274,-2.2155,0;3.4945,-.1151,0;-1.6296,-5.127,0;5.3956,-6.1887,0;6.9202,-4.0795,0;6.2434,-1.3294,0;4.7091,.7728,0;.1093,-7.0605,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;4.3596,-2.6708,0;3.6142,-2.0042,0;4.3202,-1.9648,0;2.5808,-1.2265,0;1.8978,-1.0436,0;1.7149,-1.7266,0;1.6354,-8.2723,0;2.6136,-8.0645,0;2.2284,-8.6575,0;-1.9892,-5.8502,0;-2.7334,-6.5181,0;-2.6953,-5.8121,0;-1.3974,-8.0065,0;-.6532,-7.3385,0;-.6913,-8.0446,0;-2.7715,-7.2242,0;-2.1035,-7.9684,0;-2.8096,-7.9303,0;.3674,6.5126,0;1.3674,6.5126,0;.8674,7.0126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;2.4058,-7.0864,0;1.4276,-7.2942,0;.3674,4.5126,0;1.3674,4.5126,0;

Duplicates DB14793_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14793_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14793_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14793_p0.sdf

Formula	C₃₈H₄₈Cl₂N₄O₄S
MW	727.79
InChIKey	QBGKPEROWUKSBK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	101
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.54
logP	8.085
PSA	90.9
MR	215.997
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.96307
PM7_Total_Energy_ev	-7951.30142
PM7_Electronic_Energy_ev	-100357.81941
PM7_Dipole_Debye	8.14187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.877
PM7_LUMO_Energy_ev	-0.356
PM7_COSMO_Area_square_ang	613.13
PM7_COSMO_Volue_cubic_ang	890.28
PM7_Electron_Affinity_ev	0.356
PM7_Ionization_Energy_ev	8.877
PM7_Energy_Gap_ev	8.521
PM7_Global_Hardness_ev	4.2605
PM7_Global_Softness_ev	0.23471423541837813
PM7_Chemical_Potential_ev	-4.6165
PM7_Electronigativity_ev	4.6165
PM7_Back_Donation_Energy_ev	-1.065125
PM7_Electrophilicity_ev	2.501123371669992
OPENEYE_Name	[(4~{S},5~{R})-2-(4-~{tert}-butyl-2-ethoxy-phenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-imidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
SMILES	c1cc(cc(c1C2=NC(C(N2C(=O)N3CCN(CC3)CCCS(=O)(=O)C)(c4ccc(cc4)Cl)C)(c5ccc(cc5)Cl)C)OCC)C(C)(C)C
Canonical_SMILES	CCOc1cc(ccc1C1=N[C@@]([C@@](N1C(=O)N1CCN(CC1)CCCS(=O)(=O)C)(C)c1ccc(cc1)Cl)(C)c1ccc(cc1)Cl)C(C)(C)C
InChI	1/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3
InChI_3D	1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1
AuxInfo	1/0/N:29,30,31,32,27,28,33,36,34,2,3,4,5,6,7,8,9,10,1,35,23,24,21,22,37,11,13,14,15,17,18,12,16,19,20,38,25,26,48,49,39,42,41,40,43,44,45,46,47/E:(2,3,4)(10,11)(12,13)(15,16)(17,18)(21,22)(23,24)(46,47)/CRV:49.6/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1;s2d3;s4d5;s6d11;s11d12;s7d8;s9d10;s12;;;;s21;s22;s13;s14s25;s25;s26;;;;;;;s34;s29;s34;s15s30s31s32;d19s25;s19s20s26;s20s21s22;s23s24s35;d20;;;s16s36;s33s37d44d45;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;/rC:-.4128,-4.6103,0;4.6335,-5.1026,0;5.6499,-3.6965,0;4.9748,-1.7183,0;3.952,-.3168,0;-1.1541,-5.2816,0;5.4481,-5.6914,0;6.4645,-4.2853,0;5.7867,-1.1257,0;4.7639,.2758,0;.0069,-6.5711,0;.5432,-4.921,0;4.7385,-4.1081,0;4.0615,-1.3108,0;-.9491,-6.2604,0;.7578,-5.903,0;6.3678,-5.2858,0;5.6854,-.1256,0;1.8403,-3.7463,0;.8674,-2.2476,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.3202,-3.0829,0;2.648,-2.3425,0;3.9869,-2.3375,0;2.1479,-1.4765,0;2.1245,-8.1684,0;-2.3613,-6.1842,0;-1.0253,-7.6725,0;-2.4375,-7.5963,0;.8674,6.5126,0;.8674,3.5126,0;.8674,2.5126,0;1.9167,-7.1903,0;.8674,4.5126,0;-1.6933,-6.9283,0;2.8208,-3.9509,0;1.7334,-2.7476,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-2.7476,0;1.8674,5.5126,0;-.1326,5.5126,0;1.7089,-6.2121,0;.8674,5.5126,0;7.1782,-5.8717,0;6.4932,.4639,0;-.5174,-4.1214,0;4.1769,-5.3064,0;5.7002,-3.199,0;5.0274,-2.2155,0;3.4945,-.1151,0;-1.6296,-5.127,0;5.3956,-6.1887,0;6.9202,-4.0795,0;6.2434,-1.3294,0;4.7091,.7728,0;.1093,-7.0605,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;4.3596,-2.6708,0;3.6142,-2.0042,0;4.3202,-1.9648,0;2.5808,-1.2265,0;1.8978,-1.0436,0;1.7149,-1.7266,0;1.6354,-8.2723,0;2.6136,-8.0645,0;2.2284,-8.6575,0;-1.9892,-5.8502,0;-2.7334,-6.5181,0;-2.6953,-5.8121,0;-1.3974,-8.0065,0;-.6532,-7.3385,0;-.6913,-8.0446,0;-2.7715,-7.2242,0;-2.1035,-7.9684,0;-2.8096,-7.9303,0;.3674,6.5126,0;1.3674,6.5126,0;.8674,7.0126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;2.4058,-7.0864,0;1.4276,-7.2942,0;.3674,4.5126,0;1.3674,4.5126,0;
Duplicates	DB14793_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14793_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14793_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14793_p0.sdf