CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12387 (10147)

Formula C₂₁H₂₂N₆O₃

MW 406.44

InChIKey JROFGZPOBKIAEW-YQHXNYGONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 3.803

PSA 131.42

MR 112.437

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.15125

PM7_Total_Energy_ev -4877.91056

PM7_Electronic_Energy_ev -40692.65163

PM7_Dipole_Debye 5.23148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.262

PM7_LUMO_Energy_ev -0.879

PM7_COSMO_Area_square_ang 407.78

PM7_COSMO_Volue_cubic_ang 462.96

PM7_Electron_Affinity_ev 0.879

PM7_Ionization_Energy_ev 8.262

PM7_Energy_Gap_ev 7.383

PM7_Global_Hardness_ev 3.6915

PM7_Global_Softness_ev 0.27089259108763375

PM7_Chemical_Potential_ev -4.5705

PM7_Electronigativity_ev 4.5705

PM7_Back_Donation_Energy_ev -0.922875

PM7_Electrophilicity_ev 2.8294013612352704

OPENEYE_Name 4-[4-amino-5-(7-methoxy-1~{H}-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexanecarboxylic acid

SMILES c1cc2cc([nH]c2c(c1)OC)c3c4c(ncnn4c(n3)C5CCC(CC5)C(=O)O)N

Canonical_SMILES COc1cccc2c1[nH]c(c2)c1nc(n2c1c(N)ncn2)[C@@H]1CC[C@H](CC1)C(=O)O

InChI 1/C21H22N6O3/c1-30-15-4-2-3-13-9-14(25-16(13)15)17-18-19(22)23-10-24-27(18)20(26-17)11-5-7-12(8-6-11)21(28)29/h2-4,9-12,25H,5-8H2,1H3,(H,28,29)(H2,22,23,24)/f/h28H,22H2

InChI_3D 1S/C21H22N6O3/c1-30-15-4-2-3-13-9-14(25-16(13)15)17-18-19(22)23-10-24-27(18)20(26-17)11-5-7-12(8-6-11)21(28)29/h2-4,9-12,25H,5-8H2,1H3,(H,28,29)(H2,22,23,24)/t11-,12-

AuxInfo 1/1/N:21,1,2,3,15,16,17,18,4,12,19,20,5,9,7,6,8,10,13,11,14,27,24,23,25,22,26,28,29,30/E:(5,6)(7,8)(28,29)/F:21,1,2,3,15,16,17,18,4,12,19,20,5,9,7,6,8,10,13,11,14,27,24,23,25,22,26,29,28,30/E:(5,6)(7,8)/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;d5;d3s6;;d4s8;d8;;;s10;;;;s15;s16;s11s15s16;s14s17s18;;s8d11;d12;s12d13;s6s9;s10s11s23;s13;d14;s14;s7s21;s1;s2;s3;s4;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s25;s27;s27;s29;/rC:;.868,-.4978,0;0,1.0058,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;5.0358,.5024,0;3.2858,.5023,0;5.6275,1.3172,0;6.5855,-.0011,0;7.1205,2.6575,0;5.4127,2.2997,0;11.4198,-1.9238,0;8.5574,-1.8608,0;8.4379,-.1299,0;9.5602,-1.7916,0;9.4407,-.0607,0;8.0013,-1.0296,0;10.0069,-.8912,0;1.734,3.0138,0;5.6276,-.3123,0;7.3259,1.6781,0;6.1639,2.9683,0;2.6938,1.3169,0;6.5854,1.006,0;4.4616,2.6087,0;12.3345,-1.5197,0;11.3124,-2.918,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;2.8483,-.788,0;7.4926,2.9915,0;8.1,-2.0629,0;8.6774,-2.3461,0;8.4901,.3674,0;7.9571,.0074,0;9.5065,-2.2887,0;10.0401,-1.9317,0;9.8969,.1441,0;9.3192,.4243,0;7.641,-1.3763,0;10.3662,-.5434,0;1.984,2.5808,0;1.484,3.4468,0;2.167,3.2638,0;2.8483,1.7924,0;4.3577,3.0978,0;4.0901,2.2741,0;11.7161,-3.2131,0;

Duplicates DB12387

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12387.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12387.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12387.sdf

Formula	C₂₁H₂₂N₆O₃
MW	406.44
InChIKey	JROFGZPOBKIAEW-YQHXNYGONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	3.803
PSA	131.42
MR	112.437
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.15125
PM7_Total_Energy_ev	-4877.91056
PM7_Electronic_Energy_ev	-40692.65163
PM7_Dipole_Debye	5.23148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.262
PM7_LUMO_Energy_ev	-0.879
PM7_COSMO_Area_square_ang	407.78
PM7_COSMO_Volue_cubic_ang	462.96
PM7_Electron_Affinity_ev	0.879
PM7_Ionization_Energy_ev	8.262
PM7_Energy_Gap_ev	7.383
PM7_Global_Hardness_ev	3.6915
PM7_Global_Softness_ev	0.27089259108763375
PM7_Chemical_Potential_ev	-4.5705
PM7_Electronigativity_ev	4.5705
PM7_Back_Donation_Energy_ev	-0.922875
PM7_Electrophilicity_ev	2.8294013612352704
OPENEYE_Name	4-[4-amino-5-(7-methoxy-1~{H}-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexanecarboxylic acid
SMILES	c1cc2cc([nH]c2c(c1)OC)c3c4c(ncnn4c(n3)C5CCC(CC5)C(=O)O)N
Canonical_SMILES	COc1cccc2c1[nH]c(c2)c1nc(n2c1c(N)ncn2)[C@@H]1CC[C@H](CC1)C(=O)O
InChI	1/C21H22N6O3/c1-30-15-4-2-3-13-9-14(25-16(13)15)17-18-19(22)23-10-24-27(18)20(26-17)11-5-7-12(8-6-11)21(28)29/h2-4,9-12,25H,5-8H2,1H3,(H,28,29)(H2,22,23,24)/f/h28H,22H2
InChI_3D	1S/C21H22N6O3/c1-30-15-4-2-3-13-9-14(25-16(13)15)17-18-19(22)23-10-24-27(18)20(26-17)11-5-7-12(8-6-11)21(28)29/h2-4,9-12,25H,5-8H2,1H3,(H,28,29)(H2,22,23,24)/t11-,12-
AuxInfo	1/1/N:21,1,2,3,15,16,17,18,4,12,19,20,5,9,7,6,8,10,13,11,14,27,24,23,25,22,26,28,29,30/E:(5,6)(7,8)(28,29)/F:21,1,2,3,15,16,17,18,4,12,19,20,5,9,7,6,8,10,13,11,14,27,24,23,25,22,26,29,28,30/E:(5,6)(7,8)/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;d5;d3s6;;d4s8;d8;;;s10;;;;s15;s16;s11s15s16;s14s17s18;;s8d11;d12;s12d13;s6s9;s10s11s23;s13;d14;s14;s7s21;s1;s2;s3;s4;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s25;s27;s27;s29;/rC:;.868,-.4978,0;0,1.0058,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;5.0358,.5024,0;3.2858,.5023,0;5.6275,1.3172,0;6.5855,-.0011,0;7.1205,2.6575,0;5.4127,2.2997,0;11.4198,-1.9238,0;8.5574,-1.8608,0;8.4379,-.1299,0;9.5602,-1.7916,0;9.4407,-.0607,0;8.0013,-1.0296,0;10.0069,-.8912,0;1.734,3.0138,0;5.6276,-.3123,0;7.3259,1.6781,0;6.1639,2.9683,0;2.6938,1.3169,0;6.5854,1.006,0;4.4616,2.6087,0;12.3345,-1.5197,0;11.3124,-2.918,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;2.8483,-.788,0;7.4926,2.9915,0;8.1,-2.0629,0;8.6774,-2.3461,0;8.4901,.3674,0;7.9571,.0074,0;9.5065,-2.2887,0;10.0401,-1.9317,0;9.8969,.1441,0;9.3192,.4243,0;7.641,-1.3763,0;10.3662,-.5434,0;1.984,2.5808,0;1.484,3.4468,0;2.167,3.2638,0;2.8483,1.7924,0;4.3577,3.0978,0;4.0901,2.2741,0;11.7161,-3.2131,0;
Duplicates	DB12387
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12387.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12387.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12387.sdf