CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14970 (12149)

Formula C₂₆H₂₃N₅O₂

MW 437.5

InChIKey CMSUJGUHYXQSOK-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 4.7863

PSA 100.72

MR 124.564

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.91659

PM7_Total_Energy_ev -5021.43557

PM7_Electronic_Energy_ev -46934.27503

PM7_Dipole_Debye 6.28897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.736

PM7_LUMO_Energy_ev -0.318

PM7_COSMO_Area_square_ang 426.47

PM7_COSMO_Volue_cubic_ang 530.11

PM7_Electron_Affinity_ev 0.318

PM7_Ionization_Energy_ev 8.736

PM7_Energy_Gap_ev 8.418

PM7_Global_Hardness_ev 4.209

PM7_Global_Softness_ev 0.23758612497030174

PM7_Chemical_Potential_ev -4.527

PM7_Electronigativity_ev 4.527

PM7_Back_Donation_Energy_ev -1.05225

PM7_Electrophilicity_ev 2.4345128296507483

OPENEYE_Name [2-cyclopropyl-6-(3,5-dimethylisoxazol-4-yl)-1~{H}-benzimidazol-4-yl]-bis(2-pyridyl)methanol

SMILES c1ccnc(c1)C(c2cc(cc3c2nc([nH]3)C4CC4)c5c(noc5C)C)(c6ccccn6)O

Canonical_SMILES Cc1onc(c1c1cc2[nH]c(nc2c(c1)C(c1ccccn1)(c1ccccn1)O)C1CC1)C

InChI 1/C26H23N5O2/c1-15-23(16(2)33-31-15)18-13-19(24-20(14-18)29-25(30-24)17-9-10-17)26(32,21-7-3-5-11-27-21)22-8-4-6-12-28-22/h3-8,11-14,17,32H,9-10H2,1-2H3,(H,29,30)/f/h29H

InChI_3D 1S/C26H23N5O2/c1-15-23(16(2)33-31-15)18-13-19(24-20(14-18)29-25(30-24)17-9-10-17)26(32,21-7-3-5-11-27-21)22-8-4-6-12-28-22/h3-8,11-14,17,32H,9-10H2,1-2H3,(H,29,30)

AuxInfo 1/1/N:24,25,1,2,3,4,5,6,21,22,9,10,7,8,18,19,23,11,13,15,16,17,12,14,20,26,27,28,31,29,30,33,32/E:(3,4)(5,6)(7,8)(9,10)(11,12)(21,22)(27,28)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3;s4;d7s8;s11;s7;d13;d8s14;d5;d6;s12;d12;;;s21;s20s21s22;s18;s19;s13s16s17;d9s16;d10s17;s14d20;d18;s15s20;s19s30;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s31;s33;/rC:-.0069,-5.4975,0;3.3666,-3.1214,0;.8559,-6.003,0;3.8721,-2.2585,0;-.0063,-4.4974,0;2.3665,-3.1208,0;;.868,1.5137,0;1.7282,-5.5035,0;3.3726,-1.3863,0;0,1.0058,0;-.8675,1.5033,0;.868,-.4979,0;1.736,-.0013,0;1.736,1.0058,0;.866,-3.9979,0;1.867,-2.2485,0;-.9764,2.4988,0;-1.7803,1.0951,0;3.2858,.5022,0;4.4604,1.4888,0;5.2267,.8463,0;4.2858,.5023,0;-.2352,3.1702,0;-1.9837,.116,0;.867,-2.2479,0;1.7377,-4.4984,0;2.3675,-1.3768,0;2.6938,-.3126,0;-1.9564,2.7053,0;2.6938,1.3168,0;-2.4554,1.8334,0;-.133,-2.2473,0;-.4408,-5.7459,0;3.6151,-3.5553,0;.8535,-6.503,0;4.3721,-2.261,0;-.4388,-4.2465,0;2.1157,-3.5532,0;-.4327,-.2506,0;.868,2.0137,0;2.1596,-5.7563,0;3.6254,-.9549,0;4.7104,1.9218,0;3.9906,1.66,0;5.4772,.4136,0;5.6095,1.168,0;4.373,.0099,0;-.5709,3.5408,0;.1353,3.5059,0;.1004,2.7996,0;-1.4941,.0143,0;-2.0854,-.3735,0;-2.4732,.2177,0;2.8483,1.7923,0;-.3832,-2.6802,0;

Duplicates DB14970

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14970.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14970.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14970.sdf

Formula	C₂₆H₂₃N₅O₂
MW	437.5
InChIKey	CMSUJGUHYXQSOK-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	4.7863
PSA	100.72
MR	124.564
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.91659
PM7_Total_Energy_ev	-5021.43557
PM7_Electronic_Energy_ev	-46934.27503
PM7_Dipole_Debye	6.28897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.736
PM7_LUMO_Energy_ev	-0.318
PM7_COSMO_Area_square_ang	426.47
PM7_COSMO_Volue_cubic_ang	530.11
PM7_Electron_Affinity_ev	0.318
PM7_Ionization_Energy_ev	8.736
PM7_Energy_Gap_ev	8.418
PM7_Global_Hardness_ev	4.209
PM7_Global_Softness_ev	0.23758612497030174
PM7_Chemical_Potential_ev	-4.527
PM7_Electronigativity_ev	4.527
PM7_Back_Donation_Energy_ev	-1.05225
PM7_Electrophilicity_ev	2.4345128296507483
OPENEYE_Name	[2-cyclopropyl-6-(3,5-dimethylisoxazol-4-yl)-1~{H}-benzimidazol-4-yl]-bis(2-pyridyl)methanol
SMILES	c1ccnc(c1)C(c2cc(cc3c2nc([nH]3)C4CC4)c5c(noc5C)C)(c6ccccn6)O
Canonical_SMILES	Cc1onc(c1c1cc2[nH]c(nc2c(c1)C(c1ccccn1)(c1ccccn1)O)C1CC1)C
InChI	1/C26H23N5O2/c1-15-23(16(2)33-31-15)18-13-19(24-20(14-18)29-25(30-24)17-9-10-17)26(32,21-7-3-5-11-27-21)22-8-4-6-12-28-22/h3-8,11-14,17,32H,9-10H2,1-2H3,(H,29,30)/f/h29H
InChI_3D	1S/C26H23N5O2/c1-15-23(16(2)33-31-15)18-13-19(24-20(14-18)29-25(30-24)17-9-10-17)26(32,21-7-3-5-11-27-21)22-8-4-6-12-28-22/h3-8,11-14,17,32H,9-10H2,1-2H3,(H,29,30)
AuxInfo	1/1/N:24,25,1,2,3,4,5,6,21,22,9,10,7,8,18,19,23,11,13,15,16,17,12,14,20,26,27,28,31,29,30,33,32/E:(3,4)(5,6)(7,8)(9,10)(11,12)(21,22)(27,28)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3;s4;d7s8;s11;s7;d13;d8s14;d5;d6;s12;d12;;;s21;s20s21s22;s18;s19;s13s16s17;d9s16;d10s17;s14d20;d18;s15s20;s19s30;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s31;s33;/rC:-.0069,-5.4975,0;3.3666,-3.1214,0;.8559,-6.003,0;3.8721,-2.2585,0;-.0063,-4.4974,0;2.3665,-3.1208,0;;.868,1.5137,0;1.7282,-5.5035,0;3.3726,-1.3863,0;0,1.0058,0;-.8675,1.5033,0;.868,-.4979,0;1.736,-.0013,0;1.736,1.0058,0;.866,-3.9979,0;1.867,-2.2485,0;-.9764,2.4988,0;-1.7803,1.0951,0;3.2858,.5022,0;4.4604,1.4888,0;5.2267,.8463,0;4.2858,.5023,0;-.2352,3.1702,0;-1.9837,.116,0;.867,-2.2479,0;1.7377,-4.4984,0;2.3675,-1.3768,0;2.6938,-.3126,0;-1.9564,2.7053,0;2.6938,1.3168,0;-2.4554,1.8334,0;-.133,-2.2473,0;-.4408,-5.7459,0;3.6151,-3.5553,0;.8535,-6.503,0;4.3721,-2.261,0;-.4388,-4.2465,0;2.1157,-3.5532,0;-.4327,-.2506,0;.868,2.0137,0;2.1596,-5.7563,0;3.6254,-.9549,0;4.7104,1.9218,0;3.9906,1.66,0;5.4772,.4136,0;5.6095,1.168,0;4.373,.0099,0;-.5709,3.5408,0;.1353,3.5059,0;.1004,2.7996,0;-1.4941,.0143,0;-2.0854,-.3735,0;-2.4732,.2177,0;2.8483,1.7923,0;-.3832,-2.6802,0;
Duplicates	DB14970
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14970.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14970.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14970.sdf