CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12925_p0_t0 (10688)

Formula C₁₈H₁₇BrN₄O₃

MW 417.26

InChIKey JXONINOYTKKXQQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 4.71158

PSA 129.54

MR 101.362

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.85132

PM7_Total_Energy_ev -4291.57239

PM7_Electronic_Energy_ev -34036.05136

PM7_Dipole_Debye 9.49633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.28

PM7_LUMO_Energy_ev -0.283

PM7_COSMO_Area_square_ang 366.34

PM7_COSMO_Volue_cubic_ang 424.94

PM7_Electron_Affinity_ev 0.283

PM7_Ionization_Energy_ev 8.28

PM7_Energy_Gap_ev 7.997

PM7_Global_Hardness_ev 3.9985

PM7_Global_Softness_ev 0.25009378516943853

PM7_Chemical_Potential_ev -4.2815

PM7_Electronigativity_ev 4.2815

PM7_Back_Donation_Energy_ev -0.999625

PM7_Electrophilicity_ev 2.2922648805802175

OPENEYE_Name (4~{R})-2,7,8-triamino-4-(3-bromo-4,5-dimethoxy-phenyl)-4~{H}-chromene-3-carbonitrile

SMILES C(#N)C1=C(Oc2c(ccc(c2N)N)C1c3cc(c(c(c3)Br)OC)OC)N

Canonical_SMILES N#CC1=C(N)Oc2c([C@H]1c1cc(Br)c(c(c1)OC)OC)ccc(c2N)N

InChI 1/C18H17BrN4O3/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(21)15(22)16(9)26-18(23)10(14)7-20/h3-6,14H,21-23H2,1-2H3

InChI_3D 1S/C18H17BrN4O3/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(21)15(22)16(9)26-18(23)10(14)7-20/h3-6,14H,21-23H2,1-2H3/t14-/m1/s1

AuxInfo 1/0/N:17,18,2,3,5,4,1,7,6,14,13,8,11,16,9,10,12,15,26,19,20,21,22,24,25,23/rA:43cCCCCCCCCCCCCCCCCCCNNNNOOOBrHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;d4s5;s3;d8;d6s9;s4;d11;d5s12;s1;d14;s6s7s14;;;t1;s8;s9;s15;s10s15;s11s17;s12s18;s13;s2;s3;s4;s5;s16;s17;s17;s17;s18;s18;s18;s20;s20;s21;s21;s22;s22;/rC:4.3408,-.5059,0;.868,-.4978,0;;3.3795,-2.7865,0;4.7139,-1.6774,0;1.736,-.0012,0;3.7232,-1.8474,0;0,1.0057,0;.868,1.5138,0;1.7374,1.0057,0;4.0166,-3.5574,0;5.0073,-3.3874,0;5.361,-2.4466,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3069,-5.2649,0;7.1081,-4.5703,0;5.2055,-1.0082,0;-.8675,1.5031,0;.8676,2.5138,0;4.3446,1.5014,0;2.6052,1.5109,0;3.6688,-4.495,0;6.122,-4.7365,0;6.3466,-2.2775,0;.8677,-.9978,0;-.4327,-.2506,0;2.8867,-2.871,0;4.8857,-1.2078,0;2.2803,-.8855,0;4.6919,-4.9459,0;3.922,-5.584,0;4.626,-5.6499,0;7.025,-4.0773,0;7.1911,-5.0634,0;7.6011,-4.4872,0;-1.2998,1.2518,0;-.869,2.0031,0;1.3006,2.764,0;.4345,2.7636,0;4.3458,2.0014,0;4.777,1.2504,0;

Duplicates DB12925_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12925_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12925_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12925_p0_t0.sdf

Formula	C₁₈H₁₇BrN₄O₃
MW	417.26
InChIKey	JXONINOYTKKXQQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	4.71158
PSA	129.54
MR	101.362
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.85132
PM7_Total_Energy_ev	-4291.57239
PM7_Electronic_Energy_ev	-34036.05136
PM7_Dipole_Debye	9.49633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.28
PM7_LUMO_Energy_ev	-0.283
PM7_COSMO_Area_square_ang	366.34
PM7_COSMO_Volue_cubic_ang	424.94
PM7_Electron_Affinity_ev	0.283
PM7_Ionization_Energy_ev	8.28
PM7_Energy_Gap_ev	7.997
PM7_Global_Hardness_ev	3.9985
PM7_Global_Softness_ev	0.25009378516943853
PM7_Chemical_Potential_ev	-4.2815
PM7_Electronigativity_ev	4.2815
PM7_Back_Donation_Energy_ev	-0.999625
PM7_Electrophilicity_ev	2.2922648805802175
OPENEYE_Name	(4~{R})-2,7,8-triamino-4-(3-bromo-4,5-dimethoxy-phenyl)-4~{H}-chromene-3-carbonitrile
SMILES	C(#N)C1=C(Oc2c(ccc(c2N)N)C1c3cc(c(c(c3)Br)OC)OC)N
Canonical_SMILES	N#CC1=C(N)Oc2c([C@H]1c1cc(Br)c(c(c1)OC)OC)ccc(c2N)N
InChI	1/C18H17BrN4O3/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(21)15(22)16(9)26-18(23)10(14)7-20/h3-6,14H,21-23H2,1-2H3
InChI_3D	1S/C18H17BrN4O3/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(21)15(22)16(9)26-18(23)10(14)7-20/h3-6,14H,21-23H2,1-2H3/t14-/m1/s1
AuxInfo	1/0/N:17,18,2,3,5,4,1,7,6,14,13,8,11,16,9,10,12,15,26,19,20,21,22,24,25,23/rA:43cCCCCCCCCCCCCCCCCCCNNNNOOOBrHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;d4s5;s3;d8;d6s9;s4;d11;d5s12;s1;d14;s6s7s14;;;t1;s8;s9;s15;s10s15;s11s17;s12s18;s13;s2;s3;s4;s5;s16;s17;s17;s17;s18;s18;s18;s20;s20;s21;s21;s22;s22;/rC:4.3408,-.5059,0;.868,-.4978,0;;3.3795,-2.7865,0;4.7139,-1.6774,0;1.736,-.0012,0;3.7232,-1.8474,0;0,1.0057,0;.868,1.5138,0;1.7374,1.0057,0;4.0166,-3.5574,0;5.0073,-3.3874,0;5.361,-2.4466,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3069,-5.2649,0;7.1081,-4.5703,0;5.2055,-1.0082,0;-.8675,1.5031,0;.8676,2.5138,0;4.3446,1.5014,0;2.6052,1.5109,0;3.6688,-4.495,0;6.122,-4.7365,0;6.3466,-2.2775,0;.8677,-.9978,0;-.4327,-.2506,0;2.8867,-2.871,0;4.8857,-1.2078,0;2.2803,-.8855,0;4.6919,-4.9459,0;3.922,-5.584,0;4.626,-5.6499,0;7.025,-4.0773,0;7.1911,-5.0634,0;7.6011,-4.4872,0;-1.2998,1.2518,0;-.869,2.0031,0;1.3006,2.764,0;.4345,2.7636,0;4.3458,2.0014,0;4.777,1.2504,0;
Duplicates	DB12925_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12925_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12925_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12925_p0_t0.sdf