CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00670_p7 (733)

Formula C₁₉H₂₂N₅O₂

MW 352.42

InChIKey RMHMFHUVIITRHF-VNAMRNBYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 1.4176

PSA 75.43

MR 109.67

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.1042

PM7_Total_Energy_ev -4144.94078

PM7_Electronic_Energy_ev -34616.69197

PM7_Dipole_Debye 8.59695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.674

PM7_LUMO_Energy_ev -3.808

PM7_COSMO_Area_square_ang 358.51

PM7_COSMO_Volue_cubic_ang 416.34

PM7_Electron_Affinity_ev 3.808

PM7_Ionization_Energy_ev 11.674

PM7_Energy_Gap_ev 7.866

PM7_Global_Hardness_ev 3.933

PM7_Global_Softness_ev 0.25425883549453343

PM7_Chemical_Potential_ev -7.741

PM7_Electronigativity_ev 7.741

PM7_Back_Donation_Energy_ev -0.98325

PM7_Electrophilicity_ev 7.617986397152301

OPENEYE_Name 11-[2-(4-methylpiperazin-1-ium-1-yl)acetyl]-5~{H}-pyrido[2,3-b][1,4]benzodiazepin-6-one

SMILES c1ccc2c(c1)C(=O)Nc3cccnc3N2C(=O)C[NH+]4CCN(CC4)C

Canonical_SMILES CN1CC[NH+](CC1)CC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2

InChI 1/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)/p+1/fC19H22N5O2/h21,23H/q+1

InChI_3D 1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)/p+1

AuxInfo 1/1/N:18,1,2,3,4,6,5,7,14,15,16,17,19,8,10,9,13,11,12,20,21,23,24,22,26,25/E:(9,10)(11,12)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d10;s8;;;;s14;s15;;s13;d7s11;s10s12;s9s11s13;s14s15s18;s16s17s19;d12;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s21;s24;/rC:;-.2102,-.9833,0;-5.6612,-.0428,0;-.7466,.6767,0;-1.1671,-1.29,0;-4.9235,.647,0;-5.4299,-1.0265,0;-1.6992,.3634,0;-1.9095,-.62,0;-3.9613,.3569,0;-3.73,-.6268,0;-2.3279,1.1516,0;-2.8089,-2.8082,0;-4.8758,-5.9098,0;-6.5097,-5.3267,0;-4.5381,-4.9631,0;-6.1719,-4.3801,0;-6.1961,-7.0287,0;-3.6727,-3.312,0;-4.4609,-1.3206,0;-3.332,1.1502,0;-2.8166,-1.0582,0;-5.86,-6.0869,0;-5.1844,-4.1936,0;-1.8947,2.0529,0;-1.9407,-3.3044,0;.4759,.1535,0;.1605,-1.3188,0;-6.1397,.1021,0;-.6427,1.1658,0;-1.2723,-1.7788,0;-5.0373,1.1339,0;-5.7945,-1.3686,0;-4.8736,-6.4097,0;-4.383,-5.9939,0;-6.9445,-5.0799,0;-6.828,-5.7124,0;-4.1039,-5.2112,0;-4.2176,-4.5793,0;-6.177,-3.8801,0;-6.665,-4.2973,0;-6.667,-6.8607,0;-5.7252,-7.1968,0;-6.3641,-7.4996,0;-3.9246,-2.8801,0;-3.4208,-3.7439,0;-3.5498,1.6003,0;-5.3593,-3.7252,0;

Duplicates DB00670_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00670_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00670_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00670_p7.sdf

Formula	C₁₉H₂₂N₅O₂
MW	352.42
InChIKey	RMHMFHUVIITRHF-VNAMRNBYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	1.4176
PSA	75.43
MR	109.67
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.1042
PM7_Total_Energy_ev	-4144.94078
PM7_Electronic_Energy_ev	-34616.69197
PM7_Dipole_Debye	8.59695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.674
PM7_LUMO_Energy_ev	-3.808
PM7_COSMO_Area_square_ang	358.51
PM7_COSMO_Volue_cubic_ang	416.34
PM7_Electron_Affinity_ev	3.808
PM7_Ionization_Energy_ev	11.674
PM7_Energy_Gap_ev	7.866
PM7_Global_Hardness_ev	3.933
PM7_Global_Softness_ev	0.25425883549453343
PM7_Chemical_Potential_ev	-7.741
PM7_Electronigativity_ev	7.741
PM7_Back_Donation_Energy_ev	-0.98325
PM7_Electrophilicity_ev	7.617986397152301
OPENEYE_Name	11-[2-(4-methylpiperazin-1-ium-1-yl)acetyl]-5~{H}-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILES	c1ccc2c(c1)C(=O)Nc3cccnc3N2C(=O)C[NH+]4CCN(CC4)C
Canonical_SMILES	CN1CC[NH+](CC1)CC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2
InChI	1/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)/p+1/fC19H22N5O2/h21,23H/q+1
InChI_3D	1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)/p+1
AuxInfo	1/1/N:18,1,2,3,4,6,5,7,14,15,16,17,19,8,10,9,13,11,12,20,21,23,24,22,26,25/E:(9,10)(11,12)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d10;s8;;;;s14;s15;;s13;d7s11;s10s12;s9s11s13;s14s15s18;s16s17s19;d12;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s21;s24;/rC:;-.2102,-.9833,0;-5.6612,-.0428,0;-.7466,.6767,0;-1.1671,-1.29,0;-4.9235,.647,0;-5.4299,-1.0265,0;-1.6992,.3634,0;-1.9095,-.62,0;-3.9613,.3569,0;-3.73,-.6268,0;-2.3279,1.1516,0;-2.8089,-2.8082,0;-4.8758,-5.9098,0;-6.5097,-5.3267,0;-4.5381,-4.9631,0;-6.1719,-4.3801,0;-6.1961,-7.0287,0;-3.6727,-3.312,0;-4.4609,-1.3206,0;-3.332,1.1502,0;-2.8166,-1.0582,0;-5.86,-6.0869,0;-5.1844,-4.1936,0;-1.8947,2.0529,0;-1.9407,-3.3044,0;.4759,.1535,0;.1605,-1.3188,0;-6.1397,.1021,0;-.6427,1.1658,0;-1.2723,-1.7788,0;-5.0373,1.1339,0;-5.7945,-1.3686,0;-4.8736,-6.4097,0;-4.383,-5.9939,0;-6.9445,-5.0799,0;-6.828,-5.7124,0;-4.1039,-5.2112,0;-4.2176,-4.5793,0;-6.177,-3.8801,0;-6.665,-4.2973,0;-6.667,-6.8607,0;-5.7252,-7.1968,0;-6.3641,-7.4996,0;-3.9246,-2.8801,0;-3.4208,-3.7439,0;-3.5498,1.6003,0;-5.3593,-3.7252,0;
Duplicates	DB00670_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00670_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00670_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00670_p7.sdf