CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07474 (6924)

Formula C₂₂H₁₉N₇O

MW 397.44

InChIKey GLTRPHMPCVLOJS-PLJOYGPPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 3.4924

PSA 104.28

MR 115.826

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.47989

PM7_Total_Energy_ev -4555.93072

PM7_Electronic_Energy_ev -38200.23247

PM7_Dipole_Debye 10.20581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.382

PM7_LUMO_Energy_ev -0.887

PM7_COSMO_Area_square_ang 397.45

PM7_COSMO_Volue_cubic_ang 460.13

PM7_Electron_Affinity_ev 0.887

PM7_Ionization_Energy_ev 8.382

PM7_Energy_Gap_ev 7.495

PM7_Global_Hardness_ev 3.7475

PM7_Global_Softness_ev 0.266844563042028

PM7_Chemical_Potential_ev -4.6345

PM7_Electronigativity_ev 4.6345

PM7_Back_Donation_Energy_ev -0.936875

PM7_Electrophilicity_ev 2.8657225150100065

OPENEYE_Name 3-(6-imidazol-1-yl-4-methyl-1~{H}-benzimidazol-2-yl)-4-(2-pyridylmethylamino)-1~{H}-pyridin-2-one

SMILES c1ccnc(c1)CNc2cc[nH]c(=O)c2c3nc4c(cc(cc4[nH]3)n5ccnc5)C

Canonical_SMILES O=c1[nH]ccc(c1c1nc2c([nH]1)cc(cc2C)n1cncc1)NCc1ccccn1

InChI 1/C22H19N7O/c1-14-10-16(29-9-8-23-13-29)11-18-20(14)28-21(27-18)19-17(5-7-25-22(19)30)26-12-15-4-2-3-6-24-15/h2-11,13H,12H2,1H3,(H,27,28)(H2,25,26,30)/f/h25-27H

InChI_3D 1S/C22H19N7O/c1-14-10-16(29-9-8-23-13-29)11-18-20(14)28-21(27-18)19-17(5-7-25-22(19)30)26-12-15-4-2-3-6-24-15/h2-11,13H,12H2,1H3,(H,27,28)(H2,25,26,30)

AuxInfo 1/1/N:21,1,2,3,16,6,17,7,8,4,5,22,9,10,14,13,19,12,18,11,15,20,23,24,28,29,26,25,27,30/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;;d7;;d4;s10;s5d11;s4d5;d3;;;d16;s15;s16d18;s18;s10;s14;s7d9;d6s14;s11d15;s12s15;s8s9s13;s17s20;s19s22;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s21;s21;s21;s22;s22;s26;s28;s29;/rC:5.2753,5.7016,0;6.2753,5.7089,0;4.7766,4.8347,0;;.868,1.5137,0;6.7818,4.8406,0;-1.9547,2.7067,0;-.9768,2.4975,0;-1.7847,1.0938,0;.868,-.4979,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;5.2831,3.9664,0;3.2858,.5022,0;5.787,1.372,0;6.291,.5023,0;4.2858,.5023,0;4.787,1.3676,0;4.7897,-.3675,0;.8674,-1.4979,0;4.7844,3.0997,0;-2.4542,1.8388,0;6.2882,3.965,0;2.6938,-.3126,0;2.6938,1.3168,0;-.8675,1.5033,0;5.7948,-.3719,0;4.2857,2.2329,0;4.2885,-1.2328,0;5.0234,6.1334,0;6.5227,6.1434,0;4.2766,4.8332,0;-.4327,-.2506,0;.868,2.0137,0;7.2818,4.8443,0;-2.1581,3.1635,0;-.6058,2.8328,0;-1.8886,.6047,0;6.0358,1.8058,0;6.791,.5045,0;1.3674,-1.4982,0;.8672,-1.9979,0;.3674,-1.4976,0;4.351,3.349,0;5.2178,2.8503,0;2.8483,1.7923,0;6.0455,-.8046,0;3.7857,2.2321,0;

Duplicates DB07474

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07474.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07474.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07474.sdf

Formula	C₂₂H₁₉N₇O
MW	397.44
InChIKey	GLTRPHMPCVLOJS-PLJOYGPPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	3.4924
PSA	104.28
MR	115.826
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.47989
PM7_Total_Energy_ev	-4555.93072
PM7_Electronic_Energy_ev	-38200.23247
PM7_Dipole_Debye	10.20581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.382
PM7_LUMO_Energy_ev	-0.887
PM7_COSMO_Area_square_ang	397.45
PM7_COSMO_Volue_cubic_ang	460.13
PM7_Electron_Affinity_ev	0.887
PM7_Ionization_Energy_ev	8.382
PM7_Energy_Gap_ev	7.495
PM7_Global_Hardness_ev	3.7475
PM7_Global_Softness_ev	0.266844563042028
PM7_Chemical_Potential_ev	-4.6345
PM7_Electronigativity_ev	4.6345
PM7_Back_Donation_Energy_ev	-0.936875
PM7_Electrophilicity_ev	2.8657225150100065
OPENEYE_Name	3-(6-imidazol-1-yl-4-methyl-1~{H}-benzimidazol-2-yl)-4-(2-pyridylmethylamino)-1~{H}-pyridin-2-one
SMILES	c1ccnc(c1)CNc2cc[nH]c(=O)c2c3nc4c(cc(cc4[nH]3)n5ccnc5)C
Canonical_SMILES	O=c1[nH]ccc(c1c1nc2c([nH]1)cc(cc2C)n1cncc1)NCc1ccccn1
InChI	1/C22H19N7O/c1-14-10-16(29-9-8-23-13-29)11-18-20(14)28-21(27-18)19-17(5-7-25-22(19)30)26-12-15-4-2-3-6-24-15/h2-11,13H,12H2,1H3,(H,27,28)(H2,25,26,30)/f/h25-27H
InChI_3D	1S/C22H19N7O/c1-14-10-16(29-9-8-23-13-29)11-18-20(14)28-21(27-18)19-17(5-7-25-22(19)30)26-12-15-4-2-3-6-24-15/h2-11,13H,12H2,1H3,(H,27,28)(H2,25,26,30)
AuxInfo	1/1/N:21,1,2,3,16,6,17,7,8,4,5,22,9,10,14,13,19,12,18,11,15,20,23,24,28,29,26,25,27,30/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;;d7;;d4;s10;s5d11;s4d5;d3;;;d16;s15;s16d18;s18;s10;s14;s7d9;d6s14;s11d15;s12s15;s8s9s13;s17s20;s19s22;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s21;s21;s21;s22;s22;s26;s28;s29;/rC:5.2753,5.7016,0;6.2753,5.7089,0;4.7766,4.8347,0;;.868,1.5137,0;6.7818,4.8406,0;-1.9547,2.7067,0;-.9768,2.4975,0;-1.7847,1.0938,0;.868,-.4979,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;5.2831,3.9664,0;3.2858,.5022,0;5.787,1.372,0;6.291,.5023,0;4.2858,.5023,0;4.787,1.3676,0;4.7897,-.3675,0;.8674,-1.4979,0;4.7844,3.0997,0;-2.4542,1.8388,0;6.2882,3.965,0;2.6938,-.3126,0;2.6938,1.3168,0;-.8675,1.5033,0;5.7948,-.3719,0;4.2857,2.2329,0;4.2885,-1.2328,0;5.0234,6.1334,0;6.5227,6.1434,0;4.2766,4.8332,0;-.4327,-.2506,0;.868,2.0137,0;7.2818,4.8443,0;-2.1581,3.1635,0;-.6058,2.8328,0;-1.8886,.6047,0;6.0358,1.8058,0;6.791,.5045,0;1.3674,-1.4982,0;.8672,-1.9979,0;.3674,-1.4976,0;4.351,3.349,0;5.2178,2.8503,0;2.8483,1.7923,0;6.0455,-.8046,0;3.7857,2.2321,0;
Duplicates	DB07474
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07474.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07474.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07474.sdf