CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12239_p7 (9990)

Formula C₂₃H₃₄N₅O₂

MW 412.55

InChIKey LLCRBOWRJOUJAE-LTVQMHLHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 3.28998

PSA 89.67

MR 125.406

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.80748

PM7_Total_Energy_ev -4799.11315

PM7_Electronic_Energy_ev -42823.54174

PM7_Dipole_Debye 32.72971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.314

PM7_LUMO_Energy_ev -4.005

PM7_COSMO_Area_square_ang 454.3

PM7_COSMO_Volue_cubic_ang 527.41

PM7_Electron_Affinity_ev 4.005

PM7_Ionization_Energy_ev 11.314

PM7_Energy_Gap_ev 7.309

PM7_Global_Hardness_ev 3.6545

PM7_Global_Softness_ev 0.27363524421945545

PM7_Chemical_Potential_ev -7.6595

PM7_Electronigativity_ev 7.6595

PM7_Back_Donation_Energy_ev -0.913625

PM7_Electrophilicity_ev 8.026808079080586

OPENEYE_Name ~{N}-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-propylpiperazin-4-ium-1-yl)benzamide

SMILES C(#N)CNC(=O)C1(CCCCC1)NC(=O)c2ccc(cc2)N3CC[NH+](CC3)CCC

Canonical_SMILES CCC[NH+]1CCN(CC1)c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N

InChI 1/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29)/p+1/fC23H34N5O2/h25-27H/q+1

InChI_3D 1S/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29)/p+1

AuxInfo 1/1/N:20,22,10,11,12,2,3,4,5,13,14,1,21,23,17,18,15,16,6,7,8,9,19,24,28,27,26,25,29,30/E:(4,5)(6,7)(8,9)(10,11)(15,16)(17,18)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;s6;;;s10;s10;s11;s12;;;s15;s16;s9s13s14;;s1;s20;s22;t1;s7s15s16;s17s18s23;s8s19;s9s21;d8;d9;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s22;s22;s23;s23;s27;s28;s26;/rC:6.0688,-6.8899,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;.8674,-3.508,0;.8674,-1.4976,0;.8674,-4.508,0;3.458,-6.4609,0;.4381,-8.2955,0;1.4221,-8.474,0;.0952,-7.3561,0;2.0698,-7.7052,0;.7429,-6.5874,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-6.758,0;-1.5486,4.3806,0;5.0833,-7.0597,0;-.9043,3.6158,0;-.2601,2.851,0;7.0542,-6.7201,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-5.008,0;4.0978,-7.2295,0;.0014,-5.008,0;3.8037,-5.5226,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-.0544,-8.3818,0;.4367,-8.7955,0;1.2493,-8.9431,0;1.8544,-8.7252,0;-.2258,-6.9728,0;-.3378,-7.6061,0;2.3896,-8.0895,0;2.5042,-7.4578,0;.913,-6.1172,0;.3099,-6.3374,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.931,4.0585,0;-1.1662,4.7027,0;-1.8707,4.763,0;4.9984,-6.567,0;5.1682,-7.5524,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;2.1664,-4.758,0;3.9249,-7.6986,0;1.1895,1.895,0;

Duplicates DB12239_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12239_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12239_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12239_p7.sdf

Formula	C₂₃H₃₄N₅O₂
MW	412.55
InChIKey	LLCRBOWRJOUJAE-LTVQMHLHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	3.28998
PSA	89.67
MR	125.406
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.80748
PM7_Total_Energy_ev	-4799.11315
PM7_Electronic_Energy_ev	-42823.54174
PM7_Dipole_Debye	32.72971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.314
PM7_LUMO_Energy_ev	-4.005
PM7_COSMO_Area_square_ang	454.3
PM7_COSMO_Volue_cubic_ang	527.41
PM7_Electron_Affinity_ev	4.005
PM7_Ionization_Energy_ev	11.314
PM7_Energy_Gap_ev	7.309
PM7_Global_Hardness_ev	3.6545
PM7_Global_Softness_ev	0.27363524421945545
PM7_Chemical_Potential_ev	-7.6595
PM7_Electronigativity_ev	7.6595
PM7_Back_Donation_Energy_ev	-0.913625
PM7_Electrophilicity_ev	8.026808079080586
OPENEYE_Name	~{N}-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-propylpiperazin-4-ium-1-yl)benzamide
SMILES	C(#N)CNC(=O)C1(CCCCC1)NC(=O)c2ccc(cc2)N3CC[NH+](CC3)CCC
Canonical_SMILES	CCC[NH+]1CCN(CC1)c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
InChI	1/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29)/p+1/fC23H34N5O2/h25-27H/q+1
InChI_3D	1S/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29)/p+1
AuxInfo	1/1/N:20,22,10,11,12,2,3,4,5,13,14,1,21,23,17,18,15,16,6,7,8,9,19,24,28,27,26,25,29,30/E:(4,5)(6,7)(8,9)(10,11)(15,16)(17,18)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;s6;;;s10;s10;s11;s12;;;s15;s16;s9s13s14;;s1;s20;s22;t1;s7s15s16;s17s18s23;s8s19;s9s21;d8;d9;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s22;s22;s23;s23;s27;s28;s26;/rC:6.0688,-6.8899,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;.8674,-3.508,0;.8674,-1.4976,0;.8674,-4.508,0;3.458,-6.4609,0;.4381,-8.2955,0;1.4221,-8.474,0;.0952,-7.3561,0;2.0698,-7.7052,0;.7429,-6.5874,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-6.758,0;-1.5486,4.3806,0;5.0833,-7.0597,0;-.9043,3.6158,0;-.2601,2.851,0;7.0542,-6.7201,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-5.008,0;4.0978,-7.2295,0;.0014,-5.008,0;3.8037,-5.5226,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-.0544,-8.3818,0;.4367,-8.7955,0;1.2493,-8.9431,0;1.8544,-8.7252,0;-.2258,-6.9728,0;-.3378,-7.6061,0;2.3896,-8.0895,0;2.5042,-7.4578,0;.913,-6.1172,0;.3099,-6.3374,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.931,4.0585,0;-1.1662,4.7027,0;-1.8707,4.763,0;4.9984,-6.567,0;5.1682,-7.5524,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;2.1664,-4.758,0;3.9249,-7.6986,0;1.1895,1.895,0;
Duplicates	DB12239_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12239_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12239_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12239_p7.sdf