CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12121 (9858)

Formula C₂₃H₂₁N₇O

MW 411.47

InChIKey XSMSNFMDVXXHGJ-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 3.9908

PSA 83.37

MR 123.345

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.48724

PM7_Total_Energy_ev -4703.85638

PM7_Electronic_Energy_ev -39606.02951

PM7_Dipole_Debye 1.33666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.818

PM7_LUMO_Energy_ev -1

PM7_COSMO_Area_square_ang 421.44

PM7_COSMO_Volue_cubic_ang 477.35

PM7_Electron_Affinity_ev 1

PM7_Ionization_Energy_ev 7.818

PM7_Energy_Gap_ev 6.818

PM7_Global_Hardness_ev 3.409

PM7_Global_Softness_ev 0.2933411557641537

PM7_Chemical_Potential_ev -4.409

PM7_Electronigativity_ev 4.409

PM7_Back_Donation_Energy_ev -0.85225

PM7_Electrophilicity_ev 2.851170577882077

OPENEYE_Name 6-(1~{H}-indazol-6-yl)-~{N}-(4-morpholinophenyl)imidazo[1,2-a]pyrazin-8-amine

SMILES c1cc(cc2c1cn[nH]2)c3cn4ccnc4c(n3)Nc5ccc(cc5)N6CCOCC6

Canonical_SMILES O1CCN(CC1)c1ccc(cc1)Nc1nc(cn2c1ncc2)c1ccc2c(c1)[nH]nc2

InChI 1/C23H21N7O/c1-2-17-14-25-28-20(17)13-16(1)21-15-30-8-7-24-23(30)22(27-21)26-18-3-5-19(6-4-18)29-9-11-31-12-10-29/h1-8,13-15H,9-12H2,(H,25,28)(H,26,27)/f/h26,28H

InChI_3D 1S/C23H21N7O/c1-2-17-14-25-28-20(17)13-16(1)21-15-30-8-7-24-23(30)22(27-21)26-18-3-5-19(6-4-18)29-9-11-31-12-10-29/h1-8,13-15H,9-12H2,(H,25,28)(H,26,27)

AuxInfo 1/1/N:2,1,5,6,3,4,8,10,20,21,22,23,7,9,17,12,11,15,14,13,18,19,16,24,25,30,26,27,29,28,31/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;d8;s1s9;s2d7;s7d11;s3d4;s5d6;;;s12d17;s16;;;s20;s21;s8d16;d9;s18d19;s13s25;s10s16s17;s14s20s21;s15s19;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s20;s20;s21;s21;s22;s22;s23;s23;s27;s30;/rC:.868,-.4979,0;;.8754,4.5107,0;.0087,6.0137,0;.0045,4.0086,0;-.8621,5.5116,0;.868,1.5137,0;-4.1533,2.0069,0;2.6938,-.3126,0;-3.5613,1.1923,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;.873,5.5107,0;-.8686,4.5065,0;-2.6035,2.5104,0;-1.7355,.9954,0;-.8675,1.5033,0;-1.7355,3.007,0;1.737,7.0103,0;2.6036,5.5072,0;2.6078,7.5124,0;3.4744,6.0093,0;-3.5613,2.8217,0;3.2858,.5022,0;-.8675,2.5091,0;2.6938,1.3168,0;-2.6035,1.5033,0;1.7393,6.0102,0;-1.7349,4.007,0;3.4809,7.0144,0;.8677,-.9979,0;-.4327,-.2506,0;1.3086,4.2611,0;.0097,6.5137,0;.0057,3.5086,0;-1.2942,5.7631,0;.868,2.0137,0;-4.6533,2.0068,0;2.8483,-.7881,0;-3.7158,.7168,0;-1.7355,.4954,0;1.2447,6.9228,0;1.5658,7.48,0;2.9244,5.1237,0;2.2813,5.125,0;2.2859,7.8949,0;2.9279,7.8965,0;3.9672,6.0939,0;3.6443,5.539,0;2.8483,1.7923,0;-2.1678,4.2572,0;

Duplicates DB12121

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12121.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12121.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12121.sdf

Formula	C₂₃H₂₁N₇O
MW	411.47
InChIKey	XSMSNFMDVXXHGJ-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	3.9908
PSA	83.37
MR	123.345
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.48724
PM7_Total_Energy_ev	-4703.85638
PM7_Electronic_Energy_ev	-39606.02951
PM7_Dipole_Debye	1.33666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.818
PM7_LUMO_Energy_ev	-1
PM7_COSMO_Area_square_ang	421.44
PM7_COSMO_Volue_cubic_ang	477.35
PM7_Electron_Affinity_ev	1
PM7_Ionization_Energy_ev	7.818
PM7_Energy_Gap_ev	6.818
PM7_Global_Hardness_ev	3.409
PM7_Global_Softness_ev	0.2933411557641537
PM7_Chemical_Potential_ev	-4.409
PM7_Electronigativity_ev	4.409
PM7_Back_Donation_Energy_ev	-0.85225
PM7_Electrophilicity_ev	2.851170577882077
OPENEYE_Name	6-(1~{H}-indazol-6-yl)-~{N}-(4-morpholinophenyl)imidazo[1,2-a]pyrazin-8-amine
SMILES	c1cc(cc2c1cn[nH]2)c3cn4ccnc4c(n3)Nc5ccc(cc5)N6CCOCC6
Canonical_SMILES	O1CCN(CC1)c1ccc(cc1)Nc1nc(cn2c1ncc2)c1ccc2c(c1)[nH]nc2
InChI	1/C23H21N7O/c1-2-17-14-25-28-20(17)13-16(1)21-15-30-8-7-24-23(30)22(27-21)26-18-3-5-19(6-4-18)29-9-11-31-12-10-29/h1-8,13-15H,9-12H2,(H,25,28)(H,26,27)/f/h26,28H
InChI_3D	1S/C23H21N7O/c1-2-17-14-25-28-20(17)13-16(1)21-15-30-8-7-24-23(30)22(27-21)26-18-3-5-19(6-4-18)29-9-11-31-12-10-29/h1-8,13-15H,9-12H2,(H,25,28)(H,26,27)
AuxInfo	1/1/N:2,1,5,6,3,4,8,10,20,21,22,23,7,9,17,12,11,15,14,13,18,19,16,24,25,30,26,27,29,28,31/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;d8;s1s9;s2d7;s7d11;s3d4;s5d6;;;s12d17;s16;;;s20;s21;s8d16;d9;s18d19;s13s25;s10s16s17;s14s20s21;s15s19;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s20;s20;s21;s21;s22;s22;s23;s23;s27;s30;/rC:.868,-.4979,0;;.8754,4.5107,0;.0087,6.0137,0;.0045,4.0086,0;-.8621,5.5116,0;.868,1.5137,0;-4.1533,2.0069,0;2.6938,-.3126,0;-3.5613,1.1923,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;.873,5.5107,0;-.8686,4.5065,0;-2.6035,2.5104,0;-1.7355,.9954,0;-.8675,1.5033,0;-1.7355,3.007,0;1.737,7.0103,0;2.6036,5.5072,0;2.6078,7.5124,0;3.4744,6.0093,0;-3.5613,2.8217,0;3.2858,.5022,0;-.8675,2.5091,0;2.6938,1.3168,0;-2.6035,1.5033,0;1.7393,6.0102,0;-1.7349,4.007,0;3.4809,7.0144,0;.8677,-.9979,0;-.4327,-.2506,0;1.3086,4.2611,0;.0097,6.5137,0;.0057,3.5086,0;-1.2942,5.7631,0;.868,2.0137,0;-4.6533,2.0068,0;2.8483,-.7881,0;-3.7158,.7168,0;-1.7355,.4954,0;1.2447,6.9228,0;1.5658,7.48,0;2.9244,5.1237,0;2.2813,5.125,0;2.2859,7.8949,0;2.9279,7.8965,0;3.9672,6.0939,0;3.6443,5.539,0;2.8483,1.7923,0;-2.1678,4.2572,0;
Duplicates	DB12121
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12121.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12121.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12121.sdf