CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05713_p7 (5547)

Formula C₂₇H₃₅N₅O₂

MW 461.61

InChIKey VYNKVNDKAOGAAQ-XCEHHIHINA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 3.5104

PSA 74.08

MR 146.989

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 352.25115

PM7_Total_Energy_ev -5294.15965

PM7_Electronic_Energy_ev -51045.54023

PM7_Dipole_Debye 52.03411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.353

PM7_LUMO_Energy_ev -7.045

PM7_COSMO_Area_square_ang 483.91

PM7_COSMO_Volue_cubic_ang 584.23

PM7_Electron_Affinity_ev 7.045

PM7_Ionization_Energy_ev 11.353

PM7_Energy_Gap_ev 4.308

PM7_Global_Hardness_ev 2.154

PM7_Global_Softness_ev 0.46425255338904364

PM7_Chemical_Potential_ev -9.199

PM7_Electronigativity_ev 9.199

PM7_Back_Donation_Energy_ev -0.5385

PM7_Electrophilicity_ev 19.642897168059424

OPENEYE_Name ~{N}-[(1~{R})-2-[4-(1-methylpiperidin-1-ium-4-yl)piperazin-4-ium-1-yl]-2-oxo-1-phenyl-ethyl]-1~{H}-indole-6-carboxamide

SMILES c1ccc(cc1)C(C(=O)N2CC[NH+](CC2)C3CC[NH+](CC3)C)NC(=O)c4ccc5cc[nH]c5c4

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)[N@@H+]1CCN(CC1)C(=O)[C@@H](c1ccccc1)NC(=O)c1ccc2c(c1)[nH]cc2

InChI 1/C27H33N5O2/c1-30-13-10-23(11-14-30)31-15-17-32(18-16-31)27(34)25(21-5-3-2-4-6-21)29-26(33)22-8-7-20-9-12-28-24(20)19-22/h2-9,12,19,23,25,28H,10-11,13-18H2,1H3,(H,29,33)/p+2/fC27H35N5O2/h29-31H/q+2

InChI_3D 1S/C27H33N5O2/c1-30-13-10-23(11-14-30)31-15-17-32(18-16-31)27(34)25(21-5-3-2-4-6-21)29-26(33)22-8-7-20-9-12-28-24(20)19-22/h2-9,12,19,23,25,28H,10-11,13-18H2,1H3,(H,29,33)/p+2/t25-/m1/s1

AuxInfo 1/1/N:26,1,2,3,6,7,4,5,8,17,18,10,19,20,23,24,21,22,9,11,13,12,25,14,27,15,16,28,32,31,30,29,33,34/E:(3,4)(5,6)(10,11)(13,14)(15,16)(17,18)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s4s8;s5d9;d6s7;s9d11;s12;;;;s17;s18;;;s21;s22;s17s18;;s13s16;s10s14;s16s21s22;s23s24s25;s19s20s26;s15s27;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s28;s32;s30;s31;/rC:-4.4701,-1.764,0;-3.4701,-1.764,0;-4.9752,-.9009,0;.868,-.4978,0;;-2.9701,-.892,0;-4.4752,-.0289,0;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;-3.4701,-.02,0;1.736,1.0058,0;-.8675,1.5032,0;-2.1021,2.3656,0;-6.2623,5.5498,0;-4.7648,6.4261,0;-6.7699,6.4174,0;-5.2725,7.2937,0;-3.6046,3.2244,0;-2.1048,4.0963,0;-4.1098,4.0934,0;-2.6099,4.9652,0;-5.2623,5.5586,0;-7.9267,7.8794,0;-2.5995,1.4981,0;2.6938,1.3169,0;-2.6047,3.2302,0;-3.6149,4.9681,0;-6.2776,7.2937,0;-1.732,1.0007,0;-.8705,2.5032,0;-1.1021,2.3686,0;-4.7188,-2.1978,0;-3.2194,-2.1966,0;-5.4752,-.9031,0;.8677,-.9978,0;-.4327,-.2506,0;-2.4701,-.892,0;-4.7277,.4026,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;-6.1716,5.0581,0;-6.7309,5.3756,0;-4.3833,6.7494,0;-4.3805,6.1062,0;-7.1504,6.093,0;-7.1561,6.735,0;-5.3602,7.7859,0;-4.8033,7.4665,0;-3.5155,2.7325,0;-4.0738,3.0516,0;-1.7225,4.4185,0;-1.7214,3.7753,0;-4.4912,3.7701,0;-4.495,4.4122,0;-2.6963,5.4577,0;-2.1403,5.1367,0;-5.3457,5.0656,0;-8.094,7.4082,0;-7.7594,8.3506,0;-8.3979,8.0467,0;-3.0333,1.7468,0;2.8483,1.7924,0;-1.7306,.5007,0;-3.5286,5.4606,0;-6.1927,7.7865,0;

Duplicates DB05713_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05713_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05713_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05713_p7.sdf

Formula	C₂₇H₃₅N₅O₂
MW	461.61
InChIKey	VYNKVNDKAOGAAQ-XCEHHIHINA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	3.5104
PSA	74.08
MR	146.989
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	352.25115
PM7_Total_Energy_ev	-5294.15965
PM7_Electronic_Energy_ev	-51045.54023
PM7_Dipole_Debye	52.03411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.353
PM7_LUMO_Energy_ev	-7.045
PM7_COSMO_Area_square_ang	483.91
PM7_COSMO_Volue_cubic_ang	584.23
PM7_Electron_Affinity_ev	7.045
PM7_Ionization_Energy_ev	11.353
PM7_Energy_Gap_ev	4.308
PM7_Global_Hardness_ev	2.154
PM7_Global_Softness_ev	0.46425255338904364
PM7_Chemical_Potential_ev	-9.199
PM7_Electronigativity_ev	9.199
PM7_Back_Donation_Energy_ev	-0.5385
PM7_Electrophilicity_ev	19.642897168059424
OPENEYE_Name	~{N}-[(1~{R})-2-[4-(1-methylpiperidin-1-ium-4-yl)piperazin-4-ium-1-yl]-2-oxo-1-phenyl-ethyl]-1~{H}-indole-6-carboxamide
SMILES	c1ccc(cc1)C(C(=O)N2CC[NH+](CC2)C3CC[NH+](CC3)C)NC(=O)c4ccc5cc[nH]c5c4
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)[N@@H+]1CCN(CC1)C(=O)[C@@H](c1ccccc1)NC(=O)c1ccc2c(c1)[nH]cc2
InChI	1/C27H33N5O2/c1-30-13-10-23(11-14-30)31-15-17-32(18-16-31)27(34)25(21-5-3-2-4-6-21)29-26(33)22-8-7-20-9-12-28-24(20)19-22/h2-9,12,19,23,25,28H,10-11,13-18H2,1H3,(H,29,33)/p+2/fC27H35N5O2/h29-31H/q+2
InChI_3D	1S/C27H33N5O2/c1-30-13-10-23(11-14-30)31-15-17-32(18-16-31)27(34)25(21-5-3-2-4-6-21)29-26(33)22-8-7-20-9-12-28-24(20)19-22/h2-9,12,19,23,25,28H,10-11,13-18H2,1H3,(H,29,33)/p+2/t25-/m1/s1
AuxInfo	1/1/N:26,1,2,3,6,7,4,5,8,17,18,10,19,20,23,24,21,22,9,11,13,12,25,14,27,15,16,28,32,31,30,29,33,34/E:(3,4)(5,6)(10,11)(13,14)(15,16)(17,18)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s4s8;s5d9;d6s7;s9d11;s12;;;;s17;s18;;;s21;s22;s17s18;;s13s16;s10s14;s16s21s22;s23s24s25;s19s20s26;s15s27;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s28;s32;s30;s31;/rC:-4.4701,-1.764,0;-3.4701,-1.764,0;-4.9752,-.9009,0;.868,-.4978,0;;-2.9701,-.892,0;-4.4752,-.0289,0;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;-3.4701,-.02,0;1.736,1.0058,0;-.8675,1.5032,0;-2.1021,2.3656,0;-6.2623,5.5498,0;-4.7648,6.4261,0;-6.7699,6.4174,0;-5.2725,7.2937,0;-3.6046,3.2244,0;-2.1048,4.0963,0;-4.1098,4.0934,0;-2.6099,4.9652,0;-5.2623,5.5586,0;-7.9267,7.8794,0;-2.5995,1.4981,0;2.6938,1.3169,0;-2.6047,3.2302,0;-3.6149,4.9681,0;-6.2776,7.2937,0;-1.732,1.0007,0;-.8705,2.5032,0;-1.1021,2.3686,0;-4.7188,-2.1978,0;-3.2194,-2.1966,0;-5.4752,-.9031,0;.8677,-.9978,0;-.4327,-.2506,0;-2.4701,-.892,0;-4.7277,.4026,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;-6.1716,5.0581,0;-6.7309,5.3756,0;-4.3833,6.7494,0;-4.3805,6.1062,0;-7.1504,6.093,0;-7.1561,6.735,0;-5.3602,7.7859,0;-4.8033,7.4665,0;-3.5155,2.7325,0;-4.0738,3.0516,0;-1.7225,4.4185,0;-1.7214,3.7753,0;-4.4912,3.7701,0;-4.495,4.4122,0;-2.6963,5.4577,0;-2.1403,5.1367,0;-5.3457,5.0656,0;-8.094,7.4082,0;-7.7594,8.3506,0;-8.3979,8.0467,0;-3.0333,1.7468,0;2.8483,1.7924,0;-1.7306,.5007,0;-3.5286,5.4606,0;-6.1927,7.7865,0;
Duplicates	DB05713_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05713_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05713_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05713_p7.sdf