CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12645_p0 (10422)

Formula C₂₄H₂₇N₃O₄

MW 421.5

InChIKey YALNUENQHAQXEA-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 5.0132

PSA 90.9

MR 120.23

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.64126

PM7_Total_Energy_ev -5050.62506

PM7_Electronic_Energy_ev -39846.64003

PM7_Dipole_Debye 6.65535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.76

PM7_LUMO_Energy_ev -0.907

PM7_COSMO_Area_square_ang 463.06

PM7_COSMO_Volue_cubic_ang 513.16

PM7_Electron_Affinity_ev 0.907

PM7_Ionization_Energy_ev 8.76

PM7_Energy_Gap_ev 7.853

PM7_Global_Hardness_ev 3.9265

PM7_Global_Softness_ev 0.25467974022666495

PM7_Chemical_Potential_ev -4.8335

PM7_Electronigativity_ev 4.8335

PM7_Back_Donation_Energy_ev -0.981625

PM7_Electrophilicity_ev 2.975006016808863

OPENEYE_Name [6-(diethylaminomethyl)-2-naphthyl]methyl ~{N}-[4-(hydroxycarbamoyl)phenyl]carbamate

SMILES c1cc(cc2c1cc(cc2)COC(=O)Nc3ccc(cc3)C(=O)NO)CN(CC)CC

Canonical_SMILES CCN(Cc1ccc2c(c1)ccc(c2)COC(=O)Nc1ccc(cc1)C(=O)NO)CC

InChI 1/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28)/f/h25-26H

InChI_3D 1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28)

AuxInfo 1/1/N:19,20,23,24,5,6,1,2,3,4,7,8,9,10,21,22,14,15,13,11,12,16,17,18,25,26,27,28,29,30,31/E:(1,2)(3,4)(9,10)(11,12)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;;;s2s9;s1s10d11;s3d4;s5d9;s6d10;s7d8;s13;;;;s14;s15;s19;s20;s16s18;s17;s21s23s24;d17;d18;s26;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s30;/rC:.8679,1.5135,0;2.6038,-.4989,0;6.9377,6.0217,0;5.2027,6.0213,0;0,1.0057,0;3.4748,.0022,0;6.938,5.0165,0;5.203,5.0161,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;6.0701,6.519,0;;3.4735,1.0079,0;6.0706,4.5086,0;6.0698,7.519,0;5.205,3.0084,0;-1.7278,-3.0025,0;-3.4641,-.0049,0;-.8653,-.5012,0;4.3394,1.5081,0;-1.7292,-2.0025,0;-2.5974,-.5037,0;6.0709,3.5086,0;5.2037,8.0188,0;-1.7306,-1.0025,0;6.9357,8.0192,0;4.3389,3.5081,0;5.2034,9.0188,0;5.2053,2.0084,0;.8679,2.0135,0;2.6037,-.9989,0;7.3703,6.2725,0;4.77,6.2718,0;-.4337,1.2544,0;3.9078,-.2479,0;7.3718,4.7679,0;4.7693,4.7672,0;.8677,-.9978,0;2.5999,2.0124,0;-1.2278,-3.0017,0;-1.7271,-3.5025,0;-2.2278,-3.0032,0;-3.7135,-.4383,0;-3.2147,.4284,0;-3.8975,.2445,0;-.6147,-.9339,0;-1.1159,-.0686,0;4.0893,1.9411,0;4.5895,1.0752,0;-2.2292,-2.0032,0;-1.2292,-2.0017,0;-2.348,-.0703,0;-2.8467,-.9371,0;6.504,3.2587,0;4.7707,7.7686,0;4.7703,9.2686,0;

Duplicates DB12645_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12645_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12645_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12645_p0.sdf

Formula	C₂₄H₂₇N₃O₄
MW	421.5
InChIKey	YALNUENQHAQXEA-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	5.0132
PSA	90.9
MR	120.23
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.64126
PM7_Total_Energy_ev	-5050.62506
PM7_Electronic_Energy_ev	-39846.64003
PM7_Dipole_Debye	6.65535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.76
PM7_LUMO_Energy_ev	-0.907
PM7_COSMO_Area_square_ang	463.06
PM7_COSMO_Volue_cubic_ang	513.16
PM7_Electron_Affinity_ev	0.907
PM7_Ionization_Energy_ev	8.76
PM7_Energy_Gap_ev	7.853
PM7_Global_Hardness_ev	3.9265
PM7_Global_Softness_ev	0.25467974022666495
PM7_Chemical_Potential_ev	-4.8335
PM7_Electronigativity_ev	4.8335
PM7_Back_Donation_Energy_ev	-0.981625
PM7_Electrophilicity_ev	2.975006016808863
OPENEYE_Name	[6-(diethylaminomethyl)-2-naphthyl]methyl ~{N}-[4-(hydroxycarbamoyl)phenyl]carbamate
SMILES	c1cc(cc2c1cc(cc2)COC(=O)Nc3ccc(cc3)C(=O)NO)CN(CC)CC
Canonical_SMILES	CCN(Cc1ccc2c(c1)ccc(c2)COC(=O)Nc1ccc(cc1)C(=O)NO)CC
InChI	1/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28)/f/h25-26H
InChI_3D	1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28)
AuxInfo	1/1/N:19,20,23,24,5,6,1,2,3,4,7,8,9,10,21,22,14,15,13,11,12,16,17,18,25,26,27,28,29,30,31/E:(1,2)(3,4)(9,10)(11,12)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;;;s2s9;s1s10d11;s3d4;s5d9;s6d10;s7d8;s13;;;;s14;s15;s19;s20;s16s18;s17;s21s23s24;d17;d18;s26;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s30;/rC:.8679,1.5135,0;2.6038,-.4989,0;6.9377,6.0217,0;5.2027,6.0213,0;0,1.0057,0;3.4748,.0022,0;6.938,5.0165,0;5.203,5.0161,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;6.0701,6.519,0;;3.4735,1.0079,0;6.0706,4.5086,0;6.0698,7.519,0;5.205,3.0084,0;-1.7278,-3.0025,0;-3.4641,-.0049,0;-.8653,-.5012,0;4.3394,1.5081,0;-1.7292,-2.0025,0;-2.5974,-.5037,0;6.0709,3.5086,0;5.2037,8.0188,0;-1.7306,-1.0025,0;6.9357,8.0192,0;4.3389,3.5081,0;5.2034,9.0188,0;5.2053,2.0084,0;.8679,2.0135,0;2.6037,-.9989,0;7.3703,6.2725,0;4.77,6.2718,0;-.4337,1.2544,0;3.9078,-.2479,0;7.3718,4.7679,0;4.7693,4.7672,0;.8677,-.9978,0;2.5999,2.0124,0;-1.2278,-3.0017,0;-1.7271,-3.5025,0;-2.2278,-3.0032,0;-3.7135,-.4383,0;-3.2147,.4284,0;-3.8975,.2445,0;-.6147,-.9339,0;-1.1159,-.0686,0;4.0893,1.9411,0;4.5895,1.0752,0;-2.2292,-2.0032,0;-1.2292,-2.0017,0;-2.348,-.0703,0;-2.8467,-.9371,0;6.504,3.2587,0;4.7707,7.7686,0;4.7703,9.2686,0;
Duplicates	DB12645_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12645_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12645_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12645_p0.sdf