CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08569_p0_t0 (8180)

Formula C₂₂H₂₁BrN₄O

MW 437.34

InChIKey VLPMRZSKJUTRBQ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 5.3449

PSA 76.82

MR 115.291

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.73651

PM7_Total_Energy_ev -4246.4441

PM7_Electronic_Energy_ev -34656.37677

PM7_Dipole_Debye 3.22396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.854

PM7_LUMO_Energy_ev -0.733

PM7_COSMO_Area_square_ang 420.7

PM7_COSMO_Volue_cubic_ang 477.29

PM7_Electron_Affinity_ev 0.733

PM7_Ionization_Energy_ev 8.854

PM7_Energy_Gap_ev 8.121

PM7_Global_Hardness_ev 4.0605

PM7_Global_Softness_ev 0.24627508927471986

PM7_Chemical_Potential_ev -4.7935

PM7_Electronigativity_ev 4.7935

PM7_Back_Donation_Energy_ev -1.015125

PM7_Electrophilicity_ev 2.8294104482206626

OPENEYE_Name (2~{S})-1-(4-bromophenyl)-3-[[5-(3-methyl-1~{H}-indazol-5-yl)-3-pyridyl]oxy]propan-2-amine

SMILES c1cc2c(cc1c3cc(cnc3)OCC(Cc4ccc(cc4)Br)N)c(n[nH]2)C

Canonical_SMILES N[C@@H](Cc1ccc(cc1)Br)COc1cncc(c1)c1ccc2c(c1)c(C)n[nH]2

InChI 1/C22H21BrN4O/c1-14-21-10-16(4-7-22(21)27-26-14)17-9-20(12-25-11-17)28-13-19(24)8-15-2-5-18(23)6-3-15/h2-7,9-12,19H,8,13,24H2,1H3,(H,26,27)/f/h27H

InChI_3D 1S/C22H21BrN4O/c1-14-21-10-16(4-7-22(21)27-26-14)17-9-20(12-25-11-17)28-13-19(24)8-15-2-5-18(23)6-3-15/h2-7,9-12,19H,8,13,24H2,1H3,(H,26,27)/t19-/m0/s1

AuxInfo 1/1/N:19,2,3,1,5,6,4,20,8,7,9,10,21,18,14,12,13,17,22,16,11,15,28,26,23,24,25,27/E:(2,3)(5,6)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNNNOBrHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;s7;s1d7;d8s9s12;s2d3;s4d11;s8d10;s5d6;s11;s18;s14;;s20s21;d9s10;d18;s15s24;s22;s16s21;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s21;s21;s22;s25;s26;s26;/rC:0,1.0058,0;-6.9313,-2.9947,0;-7.7965,-1.4908,0;.868,1.5137,0;-7.8026,-3.496,0;-8.6678,-1.9921,0;.868,-.4979,0;-1.7328,-.0037,0;-.8654,-1.5064,0;-2.6004,-1.5063,0;1.736,-.0013,0;;-.8653,-.5012,0;-6.9327,-1.9946,0;1.736,1.0058,0;-2.6003,-.5011,0;-8.6753,-2.9972,0;2.6938,-.3126,0;3.0028,-1.2637,0;-6.0659,-1.4959,0;-4.3324,-.4985,0;-5.1991,-.9972,0;-1.7329,-2.0141,0;3.2858,.5022,0;2.6938,1.3168,0;-5.6978,-.1305,0;-3.4656,.0002,0;-9.542,-3.4959,0;-.4337,1.2545,0;-6.4983,-3.2447,0;-7.7951,-.9908,0;.868,2.0137,0;-7.8019,-3.996,0;-9.0997,-1.7402,0;.8677,-.9979,0;-1.7328,.4963,0;-.4316,-1.7552,0;-3.0341,-1.755,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.1573,-1.7392,0;-6.3153,-1.0625,0;-5.8166,-1.9293,0;-4.5817,-.0651,0;-4.083,-.9319,0;-4.9498,-1.4306,0;2.8483,1.7923,0;-6.1978,-.1297,0;-5.4472,.3022,0;

Duplicates DB08569_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08569_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08569_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08569_p0_t0.sdf

Formula	C₂₂H₂₁BrN₄O
MW	437.34
InChIKey	VLPMRZSKJUTRBQ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	5.3449
PSA	76.82
MR	115.291
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.73651
PM7_Total_Energy_ev	-4246.4441
PM7_Electronic_Energy_ev	-34656.37677
PM7_Dipole_Debye	3.22396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.854
PM7_LUMO_Energy_ev	-0.733
PM7_COSMO_Area_square_ang	420.7
PM7_COSMO_Volue_cubic_ang	477.29
PM7_Electron_Affinity_ev	0.733
PM7_Ionization_Energy_ev	8.854
PM7_Energy_Gap_ev	8.121
PM7_Global_Hardness_ev	4.0605
PM7_Global_Softness_ev	0.24627508927471986
PM7_Chemical_Potential_ev	-4.7935
PM7_Electronigativity_ev	4.7935
PM7_Back_Donation_Energy_ev	-1.015125
PM7_Electrophilicity_ev	2.8294104482206626
OPENEYE_Name	(2~{S})-1-(4-bromophenyl)-3-[[5-(3-methyl-1~{H}-indazol-5-yl)-3-pyridyl]oxy]propan-2-amine
SMILES	c1cc2c(cc1c3cc(cnc3)OCC(Cc4ccc(cc4)Br)N)c(n[nH]2)C
Canonical_SMILES	N[C@@H](Cc1ccc(cc1)Br)COc1cncc(c1)c1ccc2c(c1)c(C)n[nH]2
InChI	1/C22H21BrN4O/c1-14-21-10-16(4-7-22(21)27-26-14)17-9-20(12-25-11-17)28-13-19(24)8-15-2-5-18(23)6-3-15/h2-7,9-12,19H,8,13,24H2,1H3,(H,26,27)/f/h27H
InChI_3D	1S/C22H21BrN4O/c1-14-21-10-16(4-7-22(21)27-26-14)17-9-20(12-25-11-17)28-13-19(24)8-15-2-5-18(23)6-3-15/h2-7,9-12,19H,8,13,24H2,1H3,(H,26,27)/t19-/m0/s1
AuxInfo	1/1/N:19,2,3,1,5,6,4,20,8,7,9,10,21,18,14,12,13,17,22,16,11,15,28,26,23,24,25,27/E:(2,3)(5,6)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNNNOBrHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;s7;s1d7;d8s9s12;s2d3;s4d11;s8d10;s5d6;s11;s18;s14;;s20s21;d9s10;d18;s15s24;s22;s16s21;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s21;s21;s22;s25;s26;s26;/rC:0,1.0058,0;-6.9313,-2.9947,0;-7.7965,-1.4908,0;.868,1.5137,0;-7.8026,-3.496,0;-8.6678,-1.9921,0;.868,-.4979,0;-1.7328,-.0037,0;-.8654,-1.5064,0;-2.6004,-1.5063,0;1.736,-.0013,0;;-.8653,-.5012,0;-6.9327,-1.9946,0;1.736,1.0058,0;-2.6003,-.5011,0;-8.6753,-2.9972,0;2.6938,-.3126,0;3.0028,-1.2637,0;-6.0659,-1.4959,0;-4.3324,-.4985,0;-5.1991,-.9972,0;-1.7329,-2.0141,0;3.2858,.5022,0;2.6938,1.3168,0;-5.6978,-.1305,0;-3.4656,.0002,0;-9.542,-3.4959,0;-.4337,1.2545,0;-6.4983,-3.2447,0;-7.7951,-.9908,0;.868,2.0137,0;-7.8019,-3.996,0;-9.0997,-1.7402,0;.8677,-.9979,0;-1.7328,.4963,0;-.4316,-1.7552,0;-3.0341,-1.755,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.1573,-1.7392,0;-6.3153,-1.0625,0;-5.8166,-1.9293,0;-4.5817,-.0651,0;-4.083,-.9319,0;-4.9498,-1.4306,0;2.8483,1.7923,0;-6.1978,-.1297,0;-5.4472,.3022,0;
Duplicates	DB08569_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08569_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08569_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08569_p0_t0.sdf