CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09194_p7 (8843)

Formula C₁₉H₂₉ClN₅O

MW 378.92

InChIKey IZBNNCFOBMGTQX-ANFMELPCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 2.7099

PSA 47.5

MR 114.959

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.11647

PM7_Total_Energy_ev -4211.71013

PM7_Electronic_Energy_ev -36624.22513

PM7_Dipole_Debye 9.13486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.207

PM7_LUMO_Energy_ev -3.221

PM7_COSMO_Area_square_ang 392.44

PM7_COSMO_Volue_cubic_ang 468.83

PM7_Electron_Affinity_ev 3.221

PM7_Ionization_Energy_ev 11.207

PM7_Energy_Gap_ev 7.986

PM7_Global_Hardness_ev 3.993

PM7_Global_Softness_ev 0.25043826696719257

PM7_Chemical_Potential_ev -7.214

PM7_Electronigativity_ev 7.214

PM7_Back_Donation_Energy_ev -0.99825

PM7_Electrophilicity_ev 6.516628600050088

OPENEYE_Name 2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-4,5-diethyl-1,2,4-triazol-3-one

SMILES c1cc(cc(c1)Cl)N2CC[NH+](CC2)CCCn3c(=O)n(c(n3)CC)CC

Canonical_SMILES CCn1c(CC)nn(c1=O)CCC[NH+]1CCN(CC1)c1cccc(c1)Cl

InChI 1/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3/p+1/fC19H29ClN5O/h22H/q+1

InChI_3D 1S/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3/p+1

AuxInfo 1/1/N:13,14,15,17,1,16,3,2,19,18,11,12,9,10,4,6,5,7,8,26,20,24,21,22,23,25/E:(11,12)(13,14)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCNNNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;s9;s10;;;s7s13;;s14;s16;s16;d7;s5s9s10;s7s8s17;s8s18s20;s11s12s19;d8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;/rC:1.7371,-2.9989,0;1.7327,-1.9989,0;.8673,-3.5028,0;-.0024,-2.0015,0;.8674,-1.4976,0;-.0069,-3.0066,0;-2.806,6.6469,0;-3.1908,5.0756,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.9549,8.6413,0;-5.5139,6.475,0;-2.8804,7.6441,0;-.9043,3.6158,0;-4.5424,6.2378,0;-1.5486,4.3806,0;-.2601,2.851,0;-1.9536,6.1211,0;.8674,-.4976,0;-3.571,6.0005,0;-2.1928,5.1454,0;.8674,1.5126,0;-3.7181,4.226,0;-.8722,-3.5079,0;2.1708,-3.2476,0;2.1654,-1.7482,0;.8695,-4.0028,0;-.435,-1.7508,0;-.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;-2.4562,8.6785,0;-3.4535,8.6041,0;-2.9921,9.1399,0;-5.6325,5.9893,0;-5.3952,6.9608,0;-5.9996,6.5937,0;-2.3818,7.6813,0;-3.3791,7.6069,0;-.5219,3.9379,0;-1.2867,3.2937,0;-4.4238,6.7235,0;-4.6611,5.752,0;-1.1662,4.7027,0;-1.931,4.0585,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates DB09194_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09194_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09194_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09194_p7.sdf

Formula	C₁₉H₂₉ClN₅O
MW	378.92
InChIKey	IZBNNCFOBMGTQX-ANFMELPCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	2.7099
PSA	47.5
MR	114.959
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.11647
PM7_Total_Energy_ev	-4211.71013
PM7_Electronic_Energy_ev	-36624.22513
PM7_Dipole_Debye	9.13486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.207
PM7_LUMO_Energy_ev	-3.221
PM7_COSMO_Area_square_ang	392.44
PM7_COSMO_Volue_cubic_ang	468.83
PM7_Electron_Affinity_ev	3.221
PM7_Ionization_Energy_ev	11.207
PM7_Energy_Gap_ev	7.986
PM7_Global_Hardness_ev	3.993
PM7_Global_Softness_ev	0.25043826696719257
PM7_Chemical_Potential_ev	-7.214
PM7_Electronigativity_ev	7.214
PM7_Back_Donation_Energy_ev	-0.99825
PM7_Electrophilicity_ev	6.516628600050088
OPENEYE_Name	2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-4,5-diethyl-1,2,4-triazol-3-one
SMILES	c1cc(cc(c1)Cl)N2CC[NH+](CC2)CCCn3c(=O)n(c(n3)CC)CC
Canonical_SMILES	CCn1c(CC)nn(c1=O)CCC[NH+]1CCN(CC1)c1cccc(c1)Cl
InChI	1/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3/p+1/fC19H29ClN5O/h22H/q+1
InChI_3D	1S/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3/p+1
AuxInfo	1/1/N:13,14,15,17,1,16,3,2,19,18,11,12,9,10,4,6,5,7,8,26,20,24,21,22,23,25/E:(11,12)(13,14)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCNNNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;s9;s10;;;s7s13;;s14;s16;s16;d7;s5s9s10;s7s8s17;s8s18s20;s11s12s19;d8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;/rC:1.7371,-2.9989,0;1.7327,-1.9989,0;.8673,-3.5028,0;-.0024,-2.0015,0;.8674,-1.4976,0;-.0069,-3.0066,0;-2.806,6.6469,0;-3.1908,5.0756,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.9549,8.6413,0;-5.5139,6.475,0;-2.8804,7.6441,0;-.9043,3.6158,0;-4.5424,6.2378,0;-1.5486,4.3806,0;-.2601,2.851,0;-1.9536,6.1211,0;.8674,-.4976,0;-3.571,6.0005,0;-2.1928,5.1454,0;.8674,1.5126,0;-3.7181,4.226,0;-.8722,-3.5079,0;2.1708,-3.2476,0;2.1654,-1.7482,0;.8695,-4.0028,0;-.435,-1.7508,0;-.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;-2.4562,8.6785,0;-3.4535,8.6041,0;-2.9921,9.1399,0;-5.6325,5.9893,0;-5.3952,6.9608,0;-5.9996,6.5937,0;-2.3818,7.6813,0;-3.3791,7.6069,0;-.5219,3.9379,0;-1.2867,3.2937,0;-4.4238,6.7235,0;-4.6611,5.752,0;-1.1662,4.7027,0;-1.931,4.0585,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	DB09194_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09194_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09194_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09194_p7.sdf