CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07307 (6723)

Formula C₂₆H₂₃N₃O

MW 393.49

InChIKey GQXMJOSCBRZMKE-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.33

logP 5.8637

PSA 54.88

MR 120.838

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.00872

PM7_Total_Energy_ev -4356.17081

PM7_Electronic_Energy_ev -36973.80297

PM7_Dipole_Debye 5.41592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.6

PM7_LUMO_Energy_ev -1.358

PM7_COSMO_Area_square_ang 428.06

PM7_COSMO_Volue_cubic_ang 491.25

PM7_Electron_Affinity_ev 1.358

PM7_Ionization_Energy_ev 9.6

PM7_Energy_Gap_ev 8.242

PM7_Global_Hardness_ev 4.121

PM7_Global_Softness_ev 0.2426595486532395

PM7_Chemical_Potential_ev -5.479

PM7_Electronigativity_ev 5.479

PM7_Back_Donation_Energy_ev -1.03025

PM7_Electrophilicity_ev 3.6422520019412765

OPENEYE_Name ~{N}-cyclopropyl-4-methyl-3-[1-(o-tolyl)phthalazin-6-yl]benzamide

SMILES c1ccc(c(c1)c2c3ccc(cc3cnn2)c4cc(ccc4C)C(=O)NC5CC5)C

Canonical_SMILES Cc1ccc(cc1c1ccc2c(c1)cnnc2c1ccccc1C)C(=O)NC1CC1

InChI 1/C26H23N3O/c1-16-5-3-4-6-22(16)25-23-12-9-18(13-20(23)15-27-29-25)24-14-19(8-7-17(24)2)26(30)28-21-10-11-21/h3-9,12-15,21H,10-11H2,1-2H3,(H,28,30)/f/h28H

InChI_3D 1S/C26H23N3O/c1-16-5-3-4-6-22(16)25-23-12-9-18(13-20(23)15-27-29-25)24-14-19(8-7-17(24)2)26(30)28-21-10-11-21/h3-9,12-15,21H,10-11H2,1-2H3,(H,28,30)

AuxInfo 1/1/N:25,26,2,1,7,4,8,6,5,22,23,3,9,10,11,18,19,14,17,13,24,15,12,16,20,21,27,29,28,30/E:(10,11)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;d6;;;;s3;s9d11s12;s5d9;d4;s10s14;s6d10;d7s15;s8d16;d12s15;s17;;s22;s22s23;s18;s19;s11;s20d27;s21s24;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s29;/rC:1.7205,3.7544,0;2.5822,4.2618,0;.8679,.5078,0;1.7232,2.7544,0;;-3.2449,-2.8956,0;3.4556,3.7641,0;-3.2493,-1.8904,0;.8679,-1.5035,0;-1.5099,-2.888,0;2.6038,-1.5046,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;2.5965,2.2567,0;-1.5143,-1.8829,0;-2.3752,-3.3893,0;3.4671,2.759,0;-2.384,-1.3789,0;2.6012,.5067,0;-2.3709,-4.3893,0;-.511,-6.0559,0;-1.1501,-6.825,0;-1.4983,-5.8855,0;4.336,2.2639,0;-2.3884,-.379,0;3.4748,-1.0035,0;3.4735,.0022,0;-1.5026,-4.8855,0;-3.2347,-4.8931,0;1.2861,4.002,0;2.5787,4.7618,0;.8679,1.0078,0;1.2912,2.5026,0;-.4337,.2487,0;-3.6764,-3.1481,0;3.8864,4.0178,0;-3.6841,-1.6436,0;.8677,-2.0035,0;-1.0762,-3.1368,0;2.6037,-2.0046,0;-.0769,-6.304,0;-.3419,-5.5854,0;-1.5818,-7.0773,0;-.8268,-7.2064,0;-1.9902,-5.9749,0;4.5835,2.6983,0;4.0884,1.8295,0;4.7704,2.0163,0;-2.8884,-.3811,0;-2.3906,.121,0;-1.8884,-.3768,0;-1.0707,-4.6336,0;

Duplicates DB07307

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07307.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07307.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07307.sdf

Formula	C₂₆H₂₃N₃O
MW	393.49
InChIKey	GQXMJOSCBRZMKE-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.33
logP	5.8637
PSA	54.88
MR	120.838
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.00872
PM7_Total_Energy_ev	-4356.17081
PM7_Electronic_Energy_ev	-36973.80297
PM7_Dipole_Debye	5.41592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.6
PM7_LUMO_Energy_ev	-1.358
PM7_COSMO_Area_square_ang	428.06
PM7_COSMO_Volue_cubic_ang	491.25
PM7_Electron_Affinity_ev	1.358
PM7_Ionization_Energy_ev	9.6
PM7_Energy_Gap_ev	8.242
PM7_Global_Hardness_ev	4.121
PM7_Global_Softness_ev	0.2426595486532395
PM7_Chemical_Potential_ev	-5.479
PM7_Electronigativity_ev	5.479
PM7_Back_Donation_Energy_ev	-1.03025
PM7_Electrophilicity_ev	3.6422520019412765
OPENEYE_Name	~{N}-cyclopropyl-4-methyl-3-[1-(o-tolyl)phthalazin-6-yl]benzamide
SMILES	c1ccc(c(c1)c2c3ccc(cc3cnn2)c4cc(ccc4C)C(=O)NC5CC5)C
Canonical_SMILES	Cc1ccc(cc1c1ccc2c(c1)cnnc2c1ccccc1C)C(=O)NC1CC1
InChI	1/C26H23N3O/c1-16-5-3-4-6-22(16)25-23-12-9-18(13-20(23)15-27-29-25)24-14-19(8-7-17(24)2)26(30)28-21-10-11-21/h3-9,12-15,21H,10-11H2,1-2H3,(H,28,30)/f/h28H
InChI_3D	1S/C26H23N3O/c1-16-5-3-4-6-22(16)25-23-12-9-18(13-20(23)15-27-29-25)24-14-19(8-7-17(24)2)26(30)28-21-10-11-21/h3-9,12-15,21H,10-11H2,1-2H3,(H,28,30)
AuxInfo	1/1/N:25,26,2,1,7,4,8,6,5,22,23,3,9,10,11,18,19,14,17,13,24,15,12,16,20,21,27,29,28,30/E:(10,11)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;d6;;;;s3;s9d11s12;s5d9;d4;s10s14;s6d10;d7s15;s8d16;d12s15;s17;;s22;s22s23;s18;s19;s11;s20d27;s21s24;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s29;/rC:1.7205,3.7544,0;2.5822,4.2618,0;.8679,.5078,0;1.7232,2.7544,0;;-3.2449,-2.8956,0;3.4556,3.7641,0;-3.2493,-1.8904,0;.8679,-1.5035,0;-1.5099,-2.888,0;2.6038,-1.5046,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;2.5965,2.2567,0;-1.5143,-1.8829,0;-2.3752,-3.3893,0;3.4671,2.759,0;-2.384,-1.3789,0;2.6012,.5067,0;-2.3709,-4.3893,0;-.511,-6.0559,0;-1.1501,-6.825,0;-1.4983,-5.8855,0;4.336,2.2639,0;-2.3884,-.379,0;3.4748,-1.0035,0;3.4735,.0022,0;-1.5026,-4.8855,0;-3.2347,-4.8931,0;1.2861,4.002,0;2.5787,4.7618,0;.8679,1.0078,0;1.2912,2.5026,0;-.4337,.2487,0;-3.6764,-3.1481,0;3.8864,4.0178,0;-3.6841,-1.6436,0;.8677,-2.0035,0;-1.0762,-3.1368,0;2.6037,-2.0046,0;-.0769,-6.304,0;-.3419,-5.5854,0;-1.5818,-7.0773,0;-.8268,-7.2064,0;-1.9902,-5.9749,0;4.5835,2.6983,0;4.0884,1.8295,0;4.7704,2.0163,0;-2.8884,-.3811,0;-2.3906,.121,0;-1.8884,-.3768,0;-1.0707,-4.6336,0;
Duplicates	DB07307
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07307.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07307.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07307.sdf