CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107091 (7532)

Formula C₂₄H₃₄N₄

MW 378.56

InChIKey GAPSVQGSHVCWAI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.49

logP 5.4613

PSA 33.95

MR 119.193

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.73376

PM7_Total_Energy_ev -4148.8525

PM7_Electronic_Energy_ev -40075.01614

PM7_Dipole_Debye 2.01809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.762

PM7_LUMO_Energy_ev 0.096

PM7_COSMO_Area_square_ang 430.41

PM7_COSMO_Volue_cubic_ang 531.35

PM7_Electron_Affinity_ev -0.096

PM7_Ionization_Energy_ev 7.762

PM7_Energy_Gap_ev 7.858

PM7_Global_Hardness_ev 3.929

PM7_Global_Softness_ev 0.2545176889793841

PM7_Chemical_Potential_ev -3.833

PM7_Electronigativity_ev 3.833

PM7_Back_Donation_Energy_ev -0.98225

PM7_Electrophilicity_ev 1.869672817510817

OPENEYE_Name 1-allyl-~{N}-(dicyclopropylmethyl)-~{N}-propyl-5-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-amine

SMILES c1c(cc(c(c1C)c2nc(nn2CC=C)N(CCC)C(C3CC3)C4CC4)C)C

Canonical_SMILES C=CCn1nc(nc1c1c(C)cc(cc1C)C)N(C(C1CC1)C1CC1)CCC

InChI 1/C24H34N4/c1-6-12-27(22(19-8-9-19)20-10-11-20)24-25-23(28(26-24)13-7-2)21-17(4)14-16(3)15-18(21)5/h7,14-15,19-20,22H,2,6,8-13H2,1,3-5H3

InChI_3D 1S/C24H34N4/c1-6-12-27(22(19-8-9-19)20-10-11-20)24-25-23(28(26-24)13-7-2)21-17(4)14-16(3)15-18(21)5/h7,14-15,19-20,22H,2,6,8-13H2,1,3-5H3

AuxInfo 1/0/N:20,9,17,18,19,22,10,11,12,13,14,23,21,1,2,4,5,6,15,16,3,24,7,8,25,26,28,27/E:(4,5)(8,9,10,11)(14,15)(17,18)(19,20)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;;;d9;;s11;;s13;s11s12;s13s14;s4;s5;s6;;s10;s20;s22;s15s16;d7s8;d8;s7s21s26;s8s23s24;s1;s2;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:-2.1089,1.6011,0;-2.6492,-.0478,0;-.9512,.3086,0;-2.8557,.936,0;-1.1577,1.2924,0;-1.6959,-.3665,0;;1.308,-.9518,0;1.6684,3.8421,0;.8031,3.3408,0;4.1119,-.2492,0;3.3937,.4466,0;4.5097,-4.0779,0;3.9498,-4.9065,0;3.1487,-.5249,0;3.5104,-4.0061,0;-3.8055,1.2488,0;-.4138,1.9607,0;-1.4905,-1.3451,0;1.1114,-5.108,0;.8046,2.3408,0;1.5192,-4.1949,0;1.9271,-3.2819,0;3.3296,-2.2655,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;2.3349,-2.3688,0;-2.2116,2.0904,0;-3.0226,-.3803,0;1.6676,4.3421,0;2.1018,3.5928,0;.3697,3.5901,0;4.5168,.0442,0;4.3307,-.6987,0;2.9374,.651,0;3.6741,.8606,0;4.9662,-4.2819,0;4.6314,-3.593,0;3.5453,-5.2003,0;4.3093,-5.254,0;2.65,-.489,0;3.0297,-4.1437,0;-3.6491,1.7237,0;-3.9619,.7739,0;-4.2804,1.4052,0;-.0796,1.5888,0;-.748,2.3326,0;-.0419,2.2949,0;-1.0011,-1.2424,0;-1.9798,-1.4478,0;-1.3877,-1.8345,0;.6549,-4.9041,0;1.5679,-5.3119,0;.9075,-5.5645,0;1.3046,2.3416,0;.3046,2.34,0;1.9758,-4.3988,0;1.0627,-3.991,0;2.3836,-3.4858,0;1.4705,-3.078,0;3.8269,-2.2138,0;

Duplicates CHEMBL107091

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107091.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107091.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107091.sdf

Formula	C₂₄H₃₄N₄
MW	378.56
InChIKey	GAPSVQGSHVCWAI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.49
logP	5.4613
PSA	33.95
MR	119.193
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.73376
PM7_Total_Energy_ev	-4148.8525
PM7_Electronic_Energy_ev	-40075.01614
PM7_Dipole_Debye	2.01809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.762
PM7_LUMO_Energy_ev	0.096
PM7_COSMO_Area_square_ang	430.41
PM7_COSMO_Volue_cubic_ang	531.35
PM7_Electron_Affinity_ev	-0.096
PM7_Ionization_Energy_ev	7.762
PM7_Energy_Gap_ev	7.858
PM7_Global_Hardness_ev	3.929
PM7_Global_Softness_ev	0.2545176889793841
PM7_Chemical_Potential_ev	-3.833
PM7_Electronigativity_ev	3.833
PM7_Back_Donation_Energy_ev	-0.98225
PM7_Electrophilicity_ev	1.869672817510817
OPENEYE_Name	1-allyl-~{N}-(dicyclopropylmethyl)-~{N}-propyl-5-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-amine
SMILES	c1c(cc(c(c1C)c2nc(nn2CC=C)N(CCC)C(C3CC3)C4CC4)C)C
Canonical_SMILES	C=CCn1nc(nc1c1c(C)cc(cc1C)C)N(C(C1CC1)C1CC1)CCC
InChI	1/C24H34N4/c1-6-12-27(22(19-8-9-19)20-10-11-20)24-25-23(28(26-24)13-7-2)21-17(4)14-16(3)15-18(21)5/h7,14-15,19-20,22H,2,6,8-13H2,1,3-5H3
InChI_3D	1S/C24H34N4/c1-6-12-27(22(19-8-9-19)20-10-11-20)24-25-23(28(26-24)13-7-2)21-17(4)14-16(3)15-18(21)5/h7,14-15,19-20,22H,2,6,8-13H2,1,3-5H3
AuxInfo	1/0/N:20,9,17,18,19,22,10,11,12,13,14,23,21,1,2,4,5,6,15,16,3,24,7,8,25,26,28,27/E:(4,5)(8,9,10,11)(14,15)(17,18)(19,20)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;;;d9;;s11;;s13;s11s12;s13s14;s4;s5;s6;;s10;s20;s22;s15s16;d7s8;d8;s7s21s26;s8s23s24;s1;s2;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:-2.1089,1.6011,0;-2.6492,-.0478,0;-.9512,.3086,0;-2.8557,.936,0;-1.1577,1.2924,0;-1.6959,-.3665,0;;1.308,-.9518,0;1.6684,3.8421,0;.8031,3.3408,0;4.1119,-.2492,0;3.3937,.4466,0;4.5097,-4.0779,0;3.9498,-4.9065,0;3.1487,-.5249,0;3.5104,-4.0061,0;-3.8055,1.2488,0;-.4138,1.9607,0;-1.4905,-1.3451,0;1.1114,-5.108,0;.8046,2.3408,0;1.5192,-4.1949,0;1.9271,-3.2819,0;3.3296,-2.2655,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;2.3349,-2.3688,0;-2.2116,2.0904,0;-3.0226,-.3803,0;1.6676,4.3421,0;2.1018,3.5928,0;.3697,3.5901,0;4.5168,.0442,0;4.3307,-.6987,0;2.9374,.651,0;3.6741,.8606,0;4.9662,-4.2819,0;4.6314,-3.593,0;3.5453,-5.2003,0;4.3093,-5.254,0;2.65,-.489,0;3.0297,-4.1437,0;-3.6491,1.7237,0;-3.9619,.7739,0;-4.2804,1.4052,0;-.0796,1.5888,0;-.748,2.3326,0;-.0419,2.2949,0;-1.0011,-1.2424,0;-1.9798,-1.4478,0;-1.3877,-1.8345,0;.6549,-4.9041,0;1.5679,-5.3119,0;.9075,-5.5645,0;1.3046,2.3416,0;.3046,2.34,0;1.9758,-4.3988,0;1.0627,-3.991,0;2.3836,-3.4858,0;1.4705,-3.078,0;3.8269,-2.2138,0;
Duplicates	CHEMBL107091
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107091.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107091.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107091.sdf