CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12210 (9955)

Formula C₂₀H₂₂N₄O₃

MW 366.42

InChIKey NVWCZRPXYVDQEE-NRMKOEJHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 4.0081

PSA 99.36

MR 104.973

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.52156

PM7_Total_Energy_ev -4382.77675

PM7_Electronic_Energy_ev -35464.18462

PM7_Dipole_Debye 1.20333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.546

PM7_LUMO_Energy_ev -1.236

PM7_COSMO_Area_square_ang 385.35

PM7_COSMO_Volue_cubic_ang 434.66

PM7_Electron_Affinity_ev 1.236

PM7_Ionization_Energy_ev 8.546

PM7_Energy_Gap_ev 7.31

PM7_Global_Hardness_ev 3.655

PM7_Global_Softness_ev 0.27359781121751026

PM7_Chemical_Potential_ev -4.891

PM7_Electronigativity_ev 4.891

PM7_Back_Donation_Energy_ev -0.91375

PM7_Electrophilicity_ev 3.272487140902873

OPENEYE_Name 4-amino-8-(2,5-dimethoxyphenyl)-~{N}-propyl-cinnoline-3-carboxamide

SMILES c1cc2c(c(c1)c3cc(ccc3OC)OC)nnc(c2N)C(=O)NCCC

Canonical_SMILES CCCNC(=O)c1nnc2c(c1N)cccc2c1cc(OC)ccc1OC

InChI 1/C20H22N4O3/c1-4-10-22-20(25)19-17(21)14-7-5-6-13(18(14)23-24-19)15-11-12(26-2)8-9-16(15)27-3/h5-9,11H,4,10H2,1-3H3,(H2,21,23)(H,22,25)/f/h22H,21H2

InChI_3D 1S/C20H22N4O3/c1-4-10-22-20(25)19-17(21)14-7-5-6-13(18(14)23-24-19)15-11-12(26-2)8-9-16(15)27-3/h5-9,11H,4,10H2,1-3H3,(H2,21,23)(H,22,25)

AuxInfo 1/1/N:16,17,18,19,1,3,2,4,5,20,6,12,8,7,9,13,11,10,14,15,23,24,21,22,25,26,27/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s6s8;d7s8;s7;s4d6;s5d9;d11;s14;;;;s16;s19;s10;s14d21;s11;s15s20;d15;s12s17;s13s18;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;s23;s24;/rC:;.8679,-.4978,0;0,1.0057,0;.8768,4.5186,0;.0048,4.0186,0;1.7399,3.0135,0;1.7371,0,0;.8679,1.5135,0;.8679,2.5135,0;1.7358,1.0057,0;2.6038,-.4989,0;1.74,4.0136,0;-.0041,3.0135,0;3.4748,.0022,0;4.3408,-.4979,0;7.8048,-1.4983,0;3.472,4.0084,0;-1.7361,3.0186,0;6.9388,-.9982,0;6.0728,-.4981,0;2.6012,1.5124,0;3.4735,1.0079,0;2.6037,-1.4989,0;5.2069,.002,0;4.3407,-1.4979,0;2.6075,4.511,0;-.8716,2.5161,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;.879,5.0186,0;-.4267,4.2712,0;2.1725,2.7629,0;8.0548,-1.0653,0;7.5547,-1.9313,0;8.2377,-1.7484,0;3.2207,3.5762,0;3.7233,4.4407,0;3.9043,3.7572,0;-1.4848,3.4509,0;-1.9874,2.5863,0;-2.1684,3.2699,0;6.6887,-1.4312,0;7.1888,-.5652,0;5.8228,-.9311,0;6.3229,-.0651,0;3.0367,-1.749,0;2.1706,-1.7488,0;5.2069,.502,0;

Duplicates DB12210

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12210.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12210.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12210.sdf

Formula	C₂₀H₂₂N₄O₃
MW	366.42
InChIKey	NVWCZRPXYVDQEE-NRMKOEJHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	4.0081
PSA	99.36
MR	104.973
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.52156
PM7_Total_Energy_ev	-4382.77675
PM7_Electronic_Energy_ev	-35464.18462
PM7_Dipole_Debye	1.20333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.546
PM7_LUMO_Energy_ev	-1.236
PM7_COSMO_Area_square_ang	385.35
PM7_COSMO_Volue_cubic_ang	434.66
PM7_Electron_Affinity_ev	1.236
PM7_Ionization_Energy_ev	8.546
PM7_Energy_Gap_ev	7.31
PM7_Global_Hardness_ev	3.655
PM7_Global_Softness_ev	0.27359781121751026
PM7_Chemical_Potential_ev	-4.891
PM7_Electronigativity_ev	4.891
PM7_Back_Donation_Energy_ev	-0.91375
PM7_Electrophilicity_ev	3.272487140902873
OPENEYE_Name	4-amino-8-(2,5-dimethoxyphenyl)-~{N}-propyl-cinnoline-3-carboxamide
SMILES	c1cc2c(c(c1)c3cc(ccc3OC)OC)nnc(c2N)C(=O)NCCC
Canonical_SMILES	CCCNC(=O)c1nnc2c(c1N)cccc2c1cc(OC)ccc1OC
InChI	1/C20H22N4O3/c1-4-10-22-20(25)19-17(21)14-7-5-6-13(18(14)23-24-19)15-11-12(26-2)8-9-16(15)27-3/h5-9,11H,4,10H2,1-3H3,(H2,21,23)(H,22,25)/f/h22H,21H2
InChI_3D	1S/C20H22N4O3/c1-4-10-22-20(25)19-17(21)14-7-5-6-13(18(14)23-24-19)15-11-12(26-2)8-9-16(15)27-3/h5-9,11H,4,10H2,1-3H3,(H2,21,23)(H,22,25)
AuxInfo	1/1/N:16,17,18,19,1,3,2,4,5,20,6,12,8,7,9,13,11,10,14,15,23,24,21,22,25,26,27/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s6s8;d7s8;s7;s4d6;s5d9;d11;s14;;;;s16;s19;s10;s14d21;s11;s15s20;d15;s12s17;s13s18;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;s23;s24;/rC:;.8679,-.4978,0;0,1.0057,0;.8768,4.5186,0;.0048,4.0186,0;1.7399,3.0135,0;1.7371,0,0;.8679,1.5135,0;.8679,2.5135,0;1.7358,1.0057,0;2.6038,-.4989,0;1.74,4.0136,0;-.0041,3.0135,0;3.4748,.0022,0;4.3408,-.4979,0;7.8048,-1.4983,0;3.472,4.0084,0;-1.7361,3.0186,0;6.9388,-.9982,0;6.0728,-.4981,0;2.6012,1.5124,0;3.4735,1.0079,0;2.6037,-1.4989,0;5.2069,.002,0;4.3407,-1.4979,0;2.6075,4.511,0;-.8716,2.5161,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;.879,5.0186,0;-.4267,4.2712,0;2.1725,2.7629,0;8.0548,-1.0653,0;7.5547,-1.9313,0;8.2377,-1.7484,0;3.2207,3.5762,0;3.7233,4.4407,0;3.9043,3.7572,0;-1.4848,3.4509,0;-1.9874,2.5863,0;-2.1684,3.2699,0;6.6887,-1.4312,0;7.1888,-.5652,0;5.8228,-.9311,0;6.3229,-.0651,0;3.0367,-1.749,0;2.1706,-1.7488,0;5.2069,.502,0;
Duplicates	DB12210
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12210.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12210.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12210.sdf