CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03888_p0 (4181)

Formula C₂₄H₃₀BrN₃O

MW 456.42

InChIKey FNZKIJOTNKEJBF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.74

logP 6.0598

PSA 30.29

MR 126.308

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.60848

PM7_Total_Energy_ev -4427.05728

PM7_Electronic_Energy_ev -36039.27715

PM7_Dipole_Debye 7.25951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.526

PM7_LUMO_Energy_ev -0.591

PM7_COSMO_Area_square_ang 479

PM7_COSMO_Volue_cubic_ang 530.99

PM7_Electron_Affinity_ev 0.591

PM7_Ionization_Energy_ev 8.526

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -4.5585

PM7_Electronigativity_ev 4.5585

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 2.6187677693761815

OPENEYE_Name ~{N}-allyl-6-[3-(4-bromophenyl)-1-methyl-indazol-6-yl]oxy-~{N}-methyl-hexan-1-amine

SMILES c1cc(cc2c1c(nn2C)c3ccc(cc3)Br)OCCCCCCN(C)CC=C

Canonical_SMILES C=CCN(CCCCCCOc1ccc2c(c1)n(C)nc2c1ccc(cc1)Br)C

InChI 1/C24H30BrN3O/c1-4-15-27(2)16-7-5-6-8-17-29-21-13-14-22-23(18-21)28(3)26-24(22)19-9-11-20(25)12-10-19/h4,9-14,18H,1,5-8,15-17H2,2-3H3

InChI_3D 1S/C24H30BrN3O/c1-4-15-27(2)16-7-5-6-8-17-29-21-13-14-22-23(18-21)28(3)26-24(22)19-9-11-20(25)12-10-19/h4,9-14,18H,1,5-8,15-17H2,2-3H3

AuxInfo 1/0/N:14,17,16,15,19,20,21,22,2,3,5,6,4,1,18,23,24,7,9,12,11,8,10,13,29,25,27,26,28/E:(9,10)(11,12)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s4d7;s5d6;s8s9;;d14;;;s15;;s19;s19;s20;s21;s22;d13;s10s16s25;s17s18s23;s11s24;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:.868,-.4979,0;3.9815,-1.4688,0;2.3314,-2.0049,0;;4.2921,-2.4248,0;2.642,-2.9609,0;.868,1.5137,0;1.736,-.0013,0;3.0028,-1.2637,0;1.736,1.0058,0;0,1.0058,0;3.6239,-3.1757,0;2.6938,-.3126,0;-6.0461,-4.5118,0;-6.9136,-4.0143,0;3.0028,2.2678,0;-7.7869,-1.5169,0;-6.9165,-3.0144,0;-4.3257,-.5068,0;-3.4612,-.0043,0;-5.1903,-1.0093,0;-2.5966,.4982,0;-6.0549,-1.5118,0;-1.732,1.0008,0;3.2858,.5022,0;2.6938,1.3168,0;-6.9194,-2.0144,0;-.8675,1.5033,0;3.9329,-4.1268,0;.8677,-.9979,0;4.3156,-1.0968,0;1.8425,-1.9002,0;-.4327,-.2506,0;4.7815,-2.5274,0;2.3063,-3.3314,0;.868,2.0137,0;-6.0447,-5.0118,0;-5.6139,-4.2606,0;-7.3459,-4.2656,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1574,2.7434,0;-7.5382,-1.0831,0;-8.0357,-1.9506,0;-8.2207,-1.2681,0;-6.4165,-3.0129,0;-7.4165,-3.0158,0;-4.577,-.0745,0;-4.0745,-.9391,0;-3.7124,.428,0;-3.2099,-.4366,0;-5.4416,-.577,0;-4.939,-1.4416,0;-2.8479,.9305,0;-2.3454,.066,0;-6.3061,-1.0796,0;-5.8036,-1.9441,0;-1.9833,1.433,0;-1.4808,.5685,0;

Duplicates DB03888_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03888_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03888_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03888_p0.sdf

Formula	C₂₄H₃₀BrN₃O
MW	456.42
InChIKey	FNZKIJOTNKEJBF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.74
logP	6.0598
PSA	30.29
MR	126.308
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.60848
PM7_Total_Energy_ev	-4427.05728
PM7_Electronic_Energy_ev	-36039.27715
PM7_Dipole_Debye	7.25951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.526
PM7_LUMO_Energy_ev	-0.591
PM7_COSMO_Area_square_ang	479
PM7_COSMO_Volue_cubic_ang	530.99
PM7_Electron_Affinity_ev	0.591
PM7_Ionization_Energy_ev	8.526
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-4.5585
PM7_Electronigativity_ev	4.5585
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	2.6187677693761815
OPENEYE_Name	~{N}-allyl-6-[3-(4-bromophenyl)-1-methyl-indazol-6-yl]oxy-~{N}-methyl-hexan-1-amine
SMILES	c1cc(cc2c1c(nn2C)c3ccc(cc3)Br)OCCCCCCN(C)CC=C
Canonical_SMILES	C=CCN(CCCCCCOc1ccc2c(c1)n(C)nc2c1ccc(cc1)Br)C
InChI	1/C24H30BrN3O/c1-4-15-27(2)16-7-5-6-8-17-29-21-13-14-22-23(18-21)28(3)26-24(22)19-9-11-20(25)12-10-19/h4,9-14,18H,1,5-8,15-17H2,2-3H3
InChI_3D	1S/C24H30BrN3O/c1-4-15-27(2)16-7-5-6-8-17-29-21-13-14-22-23(18-21)28(3)26-24(22)19-9-11-20(25)12-10-19/h4,9-14,18H,1,5-8,15-17H2,2-3H3
AuxInfo	1/0/N:14,17,16,15,19,20,21,22,2,3,5,6,4,1,18,23,24,7,9,12,11,8,10,13,29,25,27,26,28/E:(9,10)(11,12)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s4d7;s5d6;s8s9;;d14;;;s15;;s19;s19;s20;s21;s22;d13;s10s16s25;s17s18s23;s11s24;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:.868,-.4979,0;3.9815,-1.4688,0;2.3314,-2.0049,0;;4.2921,-2.4248,0;2.642,-2.9609,0;.868,1.5137,0;1.736,-.0013,0;3.0028,-1.2637,0;1.736,1.0058,0;0,1.0058,0;3.6239,-3.1757,0;2.6938,-.3126,0;-6.0461,-4.5118,0;-6.9136,-4.0143,0;3.0028,2.2678,0;-7.7869,-1.5169,0;-6.9165,-3.0144,0;-4.3257,-.5068,0;-3.4612,-.0043,0;-5.1903,-1.0093,0;-2.5966,.4982,0;-6.0549,-1.5118,0;-1.732,1.0008,0;3.2858,.5022,0;2.6938,1.3168,0;-6.9194,-2.0144,0;-.8675,1.5033,0;3.9329,-4.1268,0;.8677,-.9979,0;4.3156,-1.0968,0;1.8425,-1.9002,0;-.4327,-.2506,0;4.7815,-2.5274,0;2.3063,-3.3314,0;.868,2.0137,0;-6.0447,-5.0118,0;-5.6139,-4.2606,0;-7.3459,-4.2656,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1574,2.7434,0;-7.5382,-1.0831,0;-8.0357,-1.9506,0;-8.2207,-1.2681,0;-6.4165,-3.0129,0;-7.4165,-3.0158,0;-4.577,-.0745,0;-4.0745,-.9391,0;-3.7124,.428,0;-3.2099,-.4366,0;-5.4416,-.577,0;-4.939,-1.4416,0;-2.8479,.9305,0;-2.3454,.066,0;-6.3061,-1.0796,0;-5.8036,-1.9441,0;-1.9833,1.433,0;-1.4808,.5685,0;
Duplicates	DB03888_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03888_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03888_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03888_p0.sdf