CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02258_t0 (2517)

Formula C₂₆H₂₇NO₃

MW 401.5

InChIKey RNZIUDLOJHVHLZ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.12

logP 6.1136

PSA 69.89

MR 121.201

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.15805

PM7_Total_Energy_ev -4629.5362

PM7_Electronic_Energy_ev -40637.36128

PM7_Dipole_Debye 3.80616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.999

PM7_LUMO_Energy_ev -1.339

PM7_COSMO_Area_square_ang 413

PM7_COSMO_Volue_cubic_ang 501.62

PM7_Electron_Affinity_ev 1.339

PM7_Ionization_Energy_ev 8.999

PM7_Energy_Gap_ev 7.66

PM7_Global_Hardness_ev 3.83

PM7_Global_Softness_ev 0.26109660574412535

PM7_Chemical_Potential_ev -5.169

PM7_Electronigativity_ev 5.169

PM7_Back_Donation_Energy_ev -0.9575

PM7_Electrophilicity_ev 3.4880627937336817

OPENEYE_Name 6-[(~{Z})-~{N}-hydroxy-~{C}-(1,1,4,4-tetramethyltetralin-6-yl)carbonimidoyl]naphthalene-2-carboxylic acid

SMILES c1cc(cc2c1cc(cc2)C(=O)O)C(=NO)c3ccc4c(c3)C(CCC4(C)C)(C)C

Canonical_SMILES O/N=C(/c1ccc2c(c1)ccc(c2)C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C

InChI 1/C26H27NO3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27-30)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,30H,11-12H2,1-4H3,(H,28,29)/f/h28H

InChI_3D 1S/C26H27NO3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27-30)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,30H,11-12H2,1-4H3,(H,28,29)/b27-23-

AuxInfo 1/1/N:23,24,25,26,1,2,3,4,5,6,19,20,7,8,9,10,11,12,14,13,15,16,17,18,21,22,27,28,29,30/E:(1,2)(3,4)(28,29)/F:23,24,25,26,1,2,3,4,5,6,19,20,7,8,9,10,11,12,14,13,15,16,17,18,21,22,27,29,28,30/E:(1,2)(3,4)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;s2s7;s1s8d10;s3d7;s4d8;s5d9;s6;s9d15;s12s14;s13;;s19;s15s19;s16s20;s21;s21;s22;s22;w17;d18;s18;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s29;s30;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;-1.7356,-2.0028,0;-1.7342,-3.0033,0;.8679,-.4978,0;2.6012,1.5124,0;.0091,-2.0002,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-.8639,-1.5012,0;-.8693,-3.5084,0;.0018,-3.0058,0;-.8653,-.5012,0;4.3394,1.5081,0;-.0007,-5.0135,0;.8703,-4.5108,0;-.8694,-4.5085,0;.8726,-3.5031,0;-1.4714,-6.1517,0;-2.5925,-4.2027,0;1.2124,-2.5627,0;2.596,-3.8069,0;-1.732,-.0025,0;5.2056,1.0084,0;4.3391,2.5081,0;-2.5974,-.5037,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;-2.1686,-1.7528,0;-2.1677,-3.2525,0;.8677,-.9978,0;2.5999,2.0124,0;.4425,-1.7509,0;.3202,-5.3969,0;-.3229,-5.3959,0;1.3629,-4.4248,0;1.0409,-4.9808,0;-1.0019,-6.3237,0;-1.9409,-5.9797,0;-1.6433,-6.6212,0;-2.6799,-4.695,0;-2.5051,-3.7104,0;-3.0848,-4.1153,0;.7421,-2.3927,0;1.6826,-2.7326,0;1.3823,-2.0924,0;2.6828,-3.3145,0;2.5092,-4.2993,0;3.0884,-3.8937,0;4.7721,2.7582,0;-3.0307,-.2543,0;

Duplicates DB02258_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02258_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02258_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02258_t0.sdf

Formula	C₂₆H₂₇NO₃
MW	401.5
InChIKey	RNZIUDLOJHVHLZ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.12
logP	6.1136
PSA	69.89
MR	121.201
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.15805
PM7_Total_Energy_ev	-4629.5362
PM7_Electronic_Energy_ev	-40637.36128
PM7_Dipole_Debye	3.80616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.999
PM7_LUMO_Energy_ev	-1.339
PM7_COSMO_Area_square_ang	413
PM7_COSMO_Volue_cubic_ang	501.62
PM7_Electron_Affinity_ev	1.339
PM7_Ionization_Energy_ev	8.999
PM7_Energy_Gap_ev	7.66
PM7_Global_Hardness_ev	3.83
PM7_Global_Softness_ev	0.26109660574412535
PM7_Chemical_Potential_ev	-5.169
PM7_Electronigativity_ev	5.169
PM7_Back_Donation_Energy_ev	-0.9575
PM7_Electrophilicity_ev	3.4880627937336817
OPENEYE_Name	6-[(~{Z})-~{N}-hydroxy-~{C}-(1,1,4,4-tetramethyltetralin-6-yl)carbonimidoyl]naphthalene-2-carboxylic acid
SMILES	c1cc(cc2c1cc(cc2)C(=O)O)C(=NO)c3ccc4c(c3)C(CCC4(C)C)(C)C
Canonical_SMILES	O/N=C(/c1ccc2c(c1)ccc(c2)C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChI	1/C26H27NO3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27-30)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,30H,11-12H2,1-4H3,(H,28,29)/f/h28H
InChI_3D	1S/C26H27NO3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27-30)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,30H,11-12H2,1-4H3,(H,28,29)/b27-23-
AuxInfo	1/1/N:23,24,25,26,1,2,3,4,5,6,19,20,7,8,9,10,11,12,14,13,15,16,17,18,21,22,27,28,29,30/E:(1,2)(3,4)(28,29)/F:23,24,25,26,1,2,3,4,5,6,19,20,7,8,9,10,11,12,14,13,15,16,17,18,21,22,27,29,28,30/E:(1,2)(3,4)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;s2s7;s1s8d10;s3d7;s4d8;s5d9;s6;s9d15;s12s14;s13;;s19;s15s19;s16s20;s21;s21;s22;s22;w17;d18;s18;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s29;s30;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;-1.7356,-2.0028,0;-1.7342,-3.0033,0;.8679,-.4978,0;2.6012,1.5124,0;.0091,-2.0002,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-.8639,-1.5012,0;-.8693,-3.5084,0;.0018,-3.0058,0;-.8653,-.5012,0;4.3394,1.5081,0;-.0007,-5.0135,0;.8703,-4.5108,0;-.8694,-4.5085,0;.8726,-3.5031,0;-1.4714,-6.1517,0;-2.5925,-4.2027,0;1.2124,-2.5627,0;2.596,-3.8069,0;-1.732,-.0025,0;5.2056,1.0084,0;4.3391,2.5081,0;-2.5974,-.5037,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;-2.1686,-1.7528,0;-2.1677,-3.2525,0;.8677,-.9978,0;2.5999,2.0124,0;.4425,-1.7509,0;.3202,-5.3969,0;-.3229,-5.3959,0;1.3629,-4.4248,0;1.0409,-4.9808,0;-1.0019,-6.3237,0;-1.9409,-5.9797,0;-1.6433,-6.6212,0;-2.6799,-4.695,0;-2.5051,-3.7104,0;-3.0848,-4.1153,0;.7421,-2.3927,0;1.6826,-2.7326,0;1.3823,-2.0924,0;2.6828,-3.3145,0;2.5092,-4.2993,0;3.0884,-3.8937,0;4.7721,2.7582,0;-3.0307,-.2543,0;
Duplicates	DB02258_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02258_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02258_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02258_t0.sdf