CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07835 (7329)

Formula C₂₂H₂₄N₂O₂

MW 348.44

InChIKey BOPSUAHGQHFKGG-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 4.4758

PSA 58.2

MR 102.643

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.88808

PM7_Total_Energy_ev -3988.08195

PM7_Electronic_Energy_ev -31006.5469

PM7_Dipole_Debye 3.41488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.591

PM7_LUMO_Energy_ev -0.553

PM7_COSMO_Area_square_ang 403.16

PM7_COSMO_Volue_cubic_ang 444.73

PM7_Electron_Affinity_ev 0.553

PM7_Ionization_Energy_ev 9.591

PM7_Energy_Gap_ev 9.038

PM7_Global_Hardness_ev 4.519

PM7_Global_Softness_ev 0.2212878955521133

PM7_Chemical_Potential_ev -5.072

PM7_Electronigativity_ev 5.072

PM7_Back_Donation_Energy_ev -1.12975

PM7_Electrophilicity_ev 2.846335915025448

OPENEYE_Name ~{N}-cyclopropyl-3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methyl-benzamide

SMILES c1cc(ccc1c2cc(ccc2C)C(=O)NC3CC3)C(=O)NCC4CC4

Canonical_SMILES O=C(c1ccc(cc1)c1cc(ccc1C)C(=O)NC1CC1)NCC1CC1

InChI 1/C22H24N2O2/c1-14-2-5-18(22(26)24-19-10-11-19)12-20(14)16-6-8-17(9-7-16)21(25)23-13-15-3-4-15/h2,5-9,12,15,19H,3-4,10-11,13H2,1H3,(H,23,25)(H,24,26)/f/h23-24H

InChI_3D 1S/C22H24N2O2/c1-14-2-5-18(22(26)24-19-10-11-19)12-20(14)16-6-8-17(9-7-16)21(25)23-13-15-3-4-15/h2,5-9,12,15,19H,3-4,10-11,13H2,1H3,(H,23,25)(H,24,26)

AuxInfo 1/1/N:21,6,15,16,5,1,2,3,4,17,18,7,22,12,19,8,10,11,20,9,13,14,24,23,25,26/E:(3,4)(6,7)(8,9)(10,11)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7s8;s3d4;s5d7;s6d9;s10;s11;;s15;;s17;s15s16;s17s18;s12;s19;s14s20;s13s22;d13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0089,-3.7551,0;-.8631,-3.2551,0;.872,-2.25,0;;0,-1.75,0;0,2.0104,0;.8721,-3.2501,0;-.872,-2.25,0;0,3.0104,0;1.7396,-3.7475,0;.1205,6.4351,0;-.522,7.2014,0;4.1139,-2.9735,0;4.459,-3.912,0;-.866,6.2604,0;3.4716,-3.7424,0;-1.7395,-1.7526,0;-.866,4.5104,0;2.6041,-3.2449,0;-.866,3.5104,0;.866,3.5104,0;1.7425,-4.7475,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.0111,-4.2551,0;-1.2946,-3.5077,0;1.3046,-1.9994,0;.5535,6.6851,0;.2917,5.9653,0;-.9547,7.4518,0;-.2003,7.5842,0;4.5462,-2.7222,0;3.7915,-2.5913,0;4.461,-4.412,0;4.9511,-3.8234,0;-1.3584,6.3476,0;3.3023,-4.2129,0;-1.9882,-2.1863,0;-1.4907,-1.3188,0;-2.1732,-1.5038,0;-.366,4.5104,0;-1.366,4.5104,0;2.6026,-2.745,0;-1.299,3.2604,0;

Duplicates DB07835

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07835.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07835.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07835.sdf

Formula	C₂₂H₂₄N₂O₂
MW	348.44
InChIKey	BOPSUAHGQHFKGG-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	4.4758
PSA	58.2
MR	102.643
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.88808
PM7_Total_Energy_ev	-3988.08195
PM7_Electronic_Energy_ev	-31006.5469
PM7_Dipole_Debye	3.41488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.591
PM7_LUMO_Energy_ev	-0.553
PM7_COSMO_Area_square_ang	403.16
PM7_COSMO_Volue_cubic_ang	444.73
PM7_Electron_Affinity_ev	0.553
PM7_Ionization_Energy_ev	9.591
PM7_Energy_Gap_ev	9.038
PM7_Global_Hardness_ev	4.519
PM7_Global_Softness_ev	0.2212878955521133
PM7_Chemical_Potential_ev	-5.072
PM7_Electronigativity_ev	5.072
PM7_Back_Donation_Energy_ev	-1.12975
PM7_Electrophilicity_ev	2.846335915025448
OPENEYE_Name	~{N}-cyclopropyl-3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methyl-benzamide
SMILES	c1cc(ccc1c2cc(ccc2C)C(=O)NC3CC3)C(=O)NCC4CC4
Canonical_SMILES	O=C(c1ccc(cc1)c1cc(ccc1C)C(=O)NC1CC1)NCC1CC1
InChI	1/C22H24N2O2/c1-14-2-5-18(22(26)24-19-10-11-19)12-20(14)16-6-8-17(9-7-16)21(25)23-13-15-3-4-15/h2,5-9,12,15,19H,3-4,10-11,13H2,1H3,(H,23,25)(H,24,26)/f/h23-24H
InChI_3D	1S/C22H24N2O2/c1-14-2-5-18(22(26)24-19-10-11-19)12-20(14)16-6-8-17(9-7-16)21(25)23-13-15-3-4-15/h2,5-9,12,15,19H,3-4,10-11,13H2,1H3,(H,23,25)(H,24,26)
AuxInfo	1/1/N:21,6,15,16,5,1,2,3,4,17,18,7,22,12,19,8,10,11,20,9,13,14,24,23,25,26/E:(3,4)(6,7)(8,9)(10,11)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7s8;s3d4;s5d7;s6d9;s10;s11;;s15;;s17;s15s16;s17s18;s12;s19;s14s20;s13s22;d13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0089,-3.7551,0;-.8631,-3.2551,0;.872,-2.25,0;;0,-1.75,0;0,2.0104,0;.8721,-3.2501,0;-.872,-2.25,0;0,3.0104,0;1.7396,-3.7475,0;.1205,6.4351,0;-.522,7.2014,0;4.1139,-2.9735,0;4.459,-3.912,0;-.866,6.2604,0;3.4716,-3.7424,0;-1.7395,-1.7526,0;-.866,4.5104,0;2.6041,-3.2449,0;-.866,3.5104,0;.866,3.5104,0;1.7425,-4.7475,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.0111,-4.2551,0;-1.2946,-3.5077,0;1.3046,-1.9994,0;.5535,6.6851,0;.2917,5.9653,0;-.9547,7.4518,0;-.2003,7.5842,0;4.5462,-2.7222,0;3.7915,-2.5913,0;4.461,-4.412,0;4.9511,-3.8234,0;-1.3584,6.3476,0;3.3023,-4.2129,0;-1.9882,-2.1863,0;-1.4907,-1.3188,0;-2.1732,-1.5038,0;-.366,4.5104,0;-1.366,4.5104,0;2.6026,-2.745,0;-1.299,3.2604,0;
Duplicates	DB07835
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07835.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07835.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07835.sdf