CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01167_s0_t1 (1364)

Formula C₃₅H₃₈Cl₂N₈O₄

MW 705.64

InChIKey VHVPQPYKVGDNFY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 49

Number_Rings 7

Number_Bonds 93

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.72

logP 5.7073

PSA 104.7

MR 194.534

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.23033

PM7_Total_Energy_ev -8012.6659

PM7_Electronic_Energy_ev -80162.05405

PM7_Dipole_Debye 1.33724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.906

PM7_LUMO_Energy_ev -0.955

PM7_COSMO_Area_square_ang 677.19

PM7_COSMO_Volue_cubic_ang 810.46

PM7_Electron_Affinity_ev 0.955

PM7_Ionization_Energy_ev 7.906

PM7_Energy_Gap_ev 6.951

PM7_Global_Hardness_ev 3.4755

PM7_Global_Softness_ev 0.28772838440512155

PM7_Chemical_Potential_ev -4.4305

PM7_Electronigativity_ev 4.4305

PM7_Back_Donation_Energy_ev -0.868875

PM7_Electrophilicity_ev 2.8239577398935407

OPENEYE_Name 4-[4-[4-[4-[[(2~{R},4~{S})-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(1~{R})-1-methylpropyl]-1,2,4-triazol-3-one

SMILES c1cc(cc(c1C2(OCC(O2)COc3ccc(cc3)N4CCN(CC4)c5ccc(cc5)n6cnn(c6=O)C(C)CC)Cn7cncn7)Cl)Cl

Canonical_SMILES CC[C@H](n1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OC[C@H]1CO[C@](O1)(Cn1cncn1)c1ccc(cc1Cl)Cl)C

InChI 1/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3

InChI_3D 1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25-,31+,35+/m1/s1

AuxInfo 1/0/N:30,31,34,10,2,3,6,7,4,5,8,9,1,23,24,25,26,11,32,27,33,19,22,20,35,17,13,14,15,16,28,12,18,21,29,48,49,36,37,38,39,40,43,41,42,44,47,45,46/E:(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;d1;;s1;s2d3;s4d5;s6d7;s8d9;s10d11;s11d12;;;;;;;s23;s24;;s27;s12;;;s28;s29;s30;s31s34;s19d22;d19;d20;s13s23s24;s14s25s26;s15s20s21;s21s35s38;s22s33s37;d21;s27s29;s28s29;s16s32;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s22;s35;/rC:-4.7956,8.8406,0;-.0001,-1.9951,0;1.7349,-1.9951,0;-.0001,3.0101,0;1.7349,3.0101,0;-.0001,-3.0003,0;1.7349,-3.0003,0;-.0001,4.0153,0;1.7349,4.0153,0;-5.7902,8.7365,0;-5.6145,7.0103,0;-4.2075,8.0254,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-3.508,0;.8674,4.523,0;-6.2026,7.8255,0;-4.6139,7.1061,0;-3.6877,11.5713,0;1.6769,-5.0977,0;.0592,-5.0968,0;-2.2121,10.9084,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.9247,7.7058,0;-1.5142,6.898,0;-2.467,8.2077,0;1.3884,-8.0372,0;-1.0336,-6.267,0;.0014,6.023,0;-2.6739,9.186,0;.5811,-7.4471,0;-.2263,-6.857,0;-2.7076,11.777,0;-3.7973,10.5757,0;1.3684,-6.0506,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;.3638,-6.0497,0;-2.8808,10.1644,0;-.8913,-4.7862,0;-1.5138,8.5156,0;-2.4667,7.2032,0;.8674,5.523,0;-7.1976,7.7257,0;-4.0288,6.2952,0;-4.5914,9.297,0;-.4328,-1.7445,0;2.1675,-1.7445,0;-.4327,2.7595,0;2.1676,2.7595,0;-.4338,-3.249,0;2.1686,-3.249,0;-.4338,4.264,0;2.1686,4.264,0;-6.0827,9.142,0;-5.8207,6.5548,0;-4.058,11.9072,0;2.1524,-4.9433,0;-.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;-.5531,8.0403,0;-.5535,7.3709,0;-1.7166,6.4408,0;1.6835,-7.6335,0;1.0934,-8.4409,0;1.7921,-8.3322,0;-.7386,-5.8633,0;-1.3287,-6.6706,0;-1.4373,-5.9719,0;.2514,6.456,0;-.2486,5.59,0;-3.1631,9.0826,0;-2.1847,9.2895,0;.8761,-7.0434,0;.286,-7.8508,0;-1.7149,10.8551,0;-.5213,-7.2607,0;

Duplicates DB01167_s0_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01167_s0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01167_s0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01167_s0_t1.sdf

Formula	C₃₅H₃₈Cl₂N₈O₄
MW	705.64
InChIKey	VHVPQPYKVGDNFY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	49
Number_Rings	7
Number_Bonds	93
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.72
logP	5.7073
PSA	104.7
MR	194.534
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.23033
PM7_Total_Energy_ev	-8012.6659
PM7_Electronic_Energy_ev	-80162.05405
PM7_Dipole_Debye	1.33724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.906
PM7_LUMO_Energy_ev	-0.955
PM7_COSMO_Area_square_ang	677.19
PM7_COSMO_Volue_cubic_ang	810.46
PM7_Electron_Affinity_ev	0.955
PM7_Ionization_Energy_ev	7.906
PM7_Energy_Gap_ev	6.951
PM7_Global_Hardness_ev	3.4755
PM7_Global_Softness_ev	0.28772838440512155
PM7_Chemical_Potential_ev	-4.4305
PM7_Electronigativity_ev	4.4305
PM7_Back_Donation_Energy_ev	-0.868875
PM7_Electrophilicity_ev	2.8239577398935407
OPENEYE_Name	4-[4-[4-[4-[[(2~{R},4~{S})-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(1~{R})-1-methylpropyl]-1,2,4-triazol-3-one
SMILES	c1cc(cc(c1C2(OCC(O2)COc3ccc(cc3)N4CCN(CC4)c5ccc(cc5)n6cnn(c6=O)C(C)CC)Cn7cncn7)Cl)Cl
Canonical_SMILES	CC[C@H](n1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OC[C@H]1CO[C@](O1)(Cn1cncn1)c1ccc(cc1Cl)Cl)C
InChI	1/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3
InChI_3D	1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25-,31+,35+/m1/s1
AuxInfo	1/0/N:30,31,34,10,2,3,6,7,4,5,8,9,1,23,24,25,26,11,32,27,33,19,22,20,35,17,13,14,15,16,28,12,18,21,29,48,49,36,37,38,39,40,43,41,42,44,47,45,46/E:(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;d1;;s1;s2d3;s4d5;s6d7;s8d9;s10d11;s11d12;;;;;;;s23;s24;;s27;s12;;;s28;s29;s30;s31s34;s19d22;d19;d20;s13s23s24;s14s25s26;s15s20s21;s21s35s38;s22s33s37;d21;s27s29;s28s29;s16s32;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s22;s35;/rC:-4.7956,8.8406,0;-.0001,-1.9951,0;1.7349,-1.9951,0;-.0001,3.0101,0;1.7349,3.0101,0;-.0001,-3.0003,0;1.7349,-3.0003,0;-.0001,4.0153,0;1.7349,4.0153,0;-5.7902,8.7365,0;-5.6145,7.0103,0;-4.2075,8.0254,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-3.508,0;.8674,4.523,0;-6.2026,7.8255,0;-4.6139,7.1061,0;-3.6877,11.5713,0;1.6769,-5.0977,0;.0592,-5.0968,0;-2.2121,10.9084,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.9247,7.7058,0;-1.5142,6.898,0;-2.467,8.2077,0;1.3884,-8.0372,0;-1.0336,-6.267,0;.0014,6.023,0;-2.6739,9.186,0;.5811,-7.4471,0;-.2263,-6.857,0;-2.7076,11.777,0;-3.7973,10.5757,0;1.3684,-6.0506,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;.3638,-6.0497,0;-2.8808,10.1644,0;-.8913,-4.7862,0;-1.5138,8.5156,0;-2.4667,7.2032,0;.8674,5.523,0;-7.1976,7.7257,0;-4.0288,6.2952,0;-4.5914,9.297,0;-.4328,-1.7445,0;2.1675,-1.7445,0;-.4327,2.7595,0;2.1676,2.7595,0;-.4338,-3.249,0;2.1686,-3.249,0;-.4338,4.264,0;2.1686,4.264,0;-6.0827,9.142,0;-5.8207,6.5548,0;-4.058,11.9072,0;2.1524,-4.9433,0;-.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;-.5531,8.0403,0;-.5535,7.3709,0;-1.7166,6.4408,0;1.6835,-7.6335,0;1.0934,-8.4409,0;1.7921,-8.3322,0;-.7386,-5.8633,0;-1.3287,-6.6706,0;-1.4373,-5.9719,0;.2514,6.456,0;-.2486,5.59,0;-3.1631,9.0826,0;-2.1847,9.2895,0;.8761,-7.0434,0;.286,-7.8508,0;-1.7149,10.8551,0;-.5213,-7.2607,0;
Duplicates	DB01167_s0_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01167_s0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01167_s0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01167_s0_t1.sdf