CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12925_p7_t0 (10689)

Formula C₁₈H₁₈BrN₄O₃

MW 418.27

InChIKey JXONINOYTKKXQQ-LFBCCBEHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 3.29448

PSA 131.16

MR 102.62

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.00759

PM7_Total_Energy_ev -4297.32009

PM7_Electronic_Energy_ev -34350.68402

PM7_Dipole_Debye 19.14874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.903

PM7_LUMO_Energy_ev -4.998

PM7_COSMO_Area_square_ang 370.97

PM7_COSMO_Volue_cubic_ang 424.88

PM7_Electron_Affinity_ev 4.998

PM7_Ionization_Energy_ev 10.903

PM7_Energy_Gap_ev 5.905

PM7_Global_Hardness_ev 2.9525

PM7_Global_Softness_ev 0.3386960203217612

PM7_Chemical_Potential_ev -7.9505

PM7_Electronigativity_ev 7.9505

PM7_Back_Donation_Energy_ev -0.738125

PM7_Electrophilicity_ev 10.704563971210838

OPENEYE_Name [(4~{R})-7,8-diamino-4-(3-bromo-4,5-dimethoxy-phenyl)-3-cyano-4~{H}-chromen-2-yl]ammonium

SMILES C(#N)C1=C(Oc2c(ccc(c2N)N)C1c3cc(c(c(c3)Br)OC)OC)[NH3+]

Canonical_SMILES N#CC1=C([NH3+])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/p+1/fC18H18BrN4O3/h23H/q+1

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/p+1/t14-/m1/s1

AuxInfo 1/1/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/F:m/rA:44cCCCCCCCCCCCCCCCCCCNNNN+OOOBrHHHHHHHHHHHHHHHHHH/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;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;4.5936,1.0678,0;4.0956,1.935,0;4.7782,1.7504,0;

Duplicates DB12925_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12925_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12925_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12925_p7_t0.sdf

Formula	C₁₈H₁₈BrN₄O₃
MW	418.27
InChIKey	JXONINOYTKKXQQ-LFBCCBEHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	3.29448
PSA	131.16
MR	102.62
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.00759
PM7_Total_Energy_ev	-4297.32009
PM7_Electronic_Energy_ev	-34350.68402
PM7_Dipole_Debye	19.14874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.903
PM7_LUMO_Energy_ev	-4.998
PM7_COSMO_Area_square_ang	370.97
PM7_COSMO_Volue_cubic_ang	424.88
PM7_Electron_Affinity_ev	4.998
PM7_Ionization_Energy_ev	10.903
PM7_Energy_Gap_ev	5.905
PM7_Global_Hardness_ev	2.9525
PM7_Global_Softness_ev	0.3386960203217612
PM7_Chemical_Potential_ev	-7.9505
PM7_Electronigativity_ev	7.9505
PM7_Back_Donation_Energy_ev	-0.738125
PM7_Electrophilicity_ev	10.704563971210838
OPENEYE_Name	[(4~{R})-7,8-diamino-4-(3-bromo-4,5-dimethoxy-phenyl)-3-cyano-4~{H}-chromen-2-yl]ammonium
SMILES	C(#N)C1=C(Oc2c(ccc(c2N)N)C1c3cc(c(c(c3)Br)OC)OC)[NH3+]
Canonical_SMILES	N#CC1=C([NH3+])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/p+1/fC18H18BrN4O3/h23H/q+1
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/p+1/t14-/m1/s1
AuxInfo	1/1/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/F:m/rA:44cCCCCCCCCCCCCCCCCCCNNNN+OOOBrHHHHHHHHHHHHHHHHHH/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;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;4.5936,1.0678,0;4.0956,1.935,0;4.7782,1.7504,0;
Duplicates	DB12925_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12925_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12925_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12925_p7_t0.sdf