CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02830 (3101)

Formula C₂₄H₂₆N₆O₃

MW 446.51

InChIKey KCCUBLLGAMGDJL-PAUXTUFBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 4.0463

PSA 127.2

MR 125.436

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.24499

PM7_Total_Energy_ev -5301.23088

PM7_Electronic_Energy_ev -49184.47635

PM7_Dipole_Debye 5.19325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.085

PM7_LUMO_Energy_ev -0.032

PM7_COSMO_Area_square_ang 424.56

PM7_COSMO_Volue_cubic_ang 540.93

PM7_Electron_Affinity_ev 0.032

PM7_Ionization_Energy_ev 8.085

PM7_Energy_Gap_ev 8.053

PM7_Global_Hardness_ev 4.0265

PM7_Global_Softness_ev 0.2483546504408295

PM7_Chemical_Potential_ev -4.0585

PM7_Electronigativity_ev 4.0585

PM7_Back_Donation_Energy_ev -1.006625

PM7_Electrophilicity_ev 2.045377157581026

OPENEYE_Name 1-[(1~{R})-3-[6-(benzylcarbamoylamino)indol-1-yl]-1-(hydroxymethyl)propyl]imidazole-4-carboxamide

SMILES c1ccc(cc1)CNC(=O)Nc2ccc3ccn(c3c2)CCC(CO)n4cc(nc4)C(=O)N

Canonical_SMILES OC[C@H](n1cnc(c1)C(=O)N)CCn1ccc2c1cc(cc2)NC(=O)NCc1ccccc1

InChI 1/C24H26N6O3/c25-23(32)21-14-30(16-27-21)20(15-31)9-11-29-10-8-18-6-7-19(12-22(18)29)28-24(33)26-13-17-4-2-1-3-5-17/h1-8,10,12,14,16,20,31H,9,11,13,15H2,(H2,25,32)(H2,26,28,33)/f/h26,28H,25H2

InChI_3D 1S/C24H26N6O3/c25-23(32)21-14-30(16-27-21)20(15-31)9-11-29-10-8-18-6-7-19(12-22(18)29)28-24(33)26-13-17-4-2-1-3-5-17/h1-8,10,12,14,16,20,31H,9,11,13,15H2,(H2,25,32)(H2,26,28,33)/t20-/m1/s1

AuxInfo 1/1/N:1,2,3,5,6,4,7,8,21,10,22,9,20,11,23,12,14,13,16,24,17,15,18,19,28,30,25,29,27,26,33,31,32/E:(2,3)(4,5)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;;;s4s8;d5s6;s9d13;s7d9;d11;s17;;s14;;s21;;s21s23;d12s17;s11s12s24;s10s15s22;s18;s16s19;s19s20;d18;d19;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s28;s28;s29;s30;s33;/rC:-6.0667,-.5173,0;-5.2006,-1.0173,0;-6.0726,.4827,0;.868,-.4978,0;-4.3316,-.5121,0;-5.2035,.9879,0;;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.6456,5.6615,0;1.1427,4.122,0;1.736,-.0012,0;-4.3286,.493,0;1.736,1.0058,0;0,1.0058,0;.6455,5.6657,0;.0601,6.4764,0;-1.732,1.0007,0;-3.4641,.9956,0;3.3118,3.219,0;3.0028,2.268,0;3.9298,5.1211,0;3.6208,4.1701,0;.3346,4.7138,0;1.9565,4.7108,0;2.6938,1.3169,0;.4694,7.3888,0;-.8675,1.5032,0;-2.5995,1.4981,0;-.9348,6.3747,0;-1.7291,.0007,0;4.2388,6.0722,0;-6.499,-.7686,0;-5.1999,-1.5173,0;-6.5067,.7308,0;.8677,-.9978,0;-3.8986,-.7621,0;-5.2065,1.4878,0;-.4327,-.2506,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;1.9399,6.0657,0;1.1413,3.622,0;-3.2128,.5633,0;-3.7154,1.4278,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4783,2.1135,0;2.5273,2.4225,0;3.4543,5.2756,0;4.4054,4.9666,0;4.0963,4.0156,0;.9668,7.4396,0;.1766,7.7941,0;-.869,2.0032,0;-2.601,1.9981,0;3.9043,6.4438,0;

Duplicates DB02830

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02830.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02830.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02830.sdf

Formula	C₂₄H₂₆N₆O₃
MW	446.51
InChIKey	KCCUBLLGAMGDJL-PAUXTUFBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	4.0463
PSA	127.2
MR	125.436
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.24499
PM7_Total_Energy_ev	-5301.23088
PM7_Electronic_Energy_ev	-49184.47635
PM7_Dipole_Debye	5.19325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.085
PM7_LUMO_Energy_ev	-0.032
PM7_COSMO_Area_square_ang	424.56
PM7_COSMO_Volue_cubic_ang	540.93
PM7_Electron_Affinity_ev	0.032
PM7_Ionization_Energy_ev	8.085
PM7_Energy_Gap_ev	8.053
PM7_Global_Hardness_ev	4.0265
PM7_Global_Softness_ev	0.2483546504408295
PM7_Chemical_Potential_ev	-4.0585
PM7_Electronigativity_ev	4.0585
PM7_Back_Donation_Energy_ev	-1.006625
PM7_Electrophilicity_ev	2.045377157581026
OPENEYE_Name	1-[(1~{R})-3-[6-(benzylcarbamoylamino)indol-1-yl]-1-(hydroxymethyl)propyl]imidazole-4-carboxamide
SMILES	c1ccc(cc1)CNC(=O)Nc2ccc3ccn(c3c2)CCC(CO)n4cc(nc4)C(=O)N
Canonical_SMILES	OC[C@H](n1cnc(c1)C(=O)N)CCn1ccc2c1cc(cc2)NC(=O)NCc1ccccc1
InChI	1/C24H26N6O3/c25-23(32)21-14-30(16-27-21)20(15-31)9-11-29-10-8-18-6-7-19(12-22(18)29)28-24(33)26-13-17-4-2-1-3-5-17/h1-8,10,12,14,16,20,31H,9,11,13,15H2,(H2,25,32)(H2,26,28,33)/f/h26,28H,25H2
InChI_3D	1S/C24H26N6O3/c25-23(32)21-14-30(16-27-21)20(15-31)9-11-29-10-8-18-6-7-19(12-22(18)29)28-24(33)26-13-17-4-2-1-3-5-17/h1-8,10,12,14,16,20,31H,9,11,13,15H2,(H2,25,32)(H2,26,28,33)/t20-/m1/s1
AuxInfo	1/1/N:1,2,3,5,6,4,7,8,21,10,22,9,20,11,23,12,14,13,16,24,17,15,18,19,28,30,25,29,27,26,33,31,32/E:(2,3)(4,5)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;;;s4s8;d5s6;s9d13;s7d9;d11;s17;;s14;;s21;;s21s23;d12s17;s11s12s24;s10s15s22;s18;s16s19;s19s20;d18;d19;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s28;s28;s29;s30;s33;/rC:-6.0667,-.5173,0;-5.2006,-1.0173,0;-6.0726,.4827,0;.868,-.4978,0;-4.3316,-.5121,0;-5.2035,.9879,0;;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.6456,5.6615,0;1.1427,4.122,0;1.736,-.0012,0;-4.3286,.493,0;1.736,1.0058,0;0,1.0058,0;.6455,5.6657,0;.0601,6.4764,0;-1.732,1.0007,0;-3.4641,.9956,0;3.3118,3.219,0;3.0028,2.268,0;3.9298,5.1211,0;3.6208,4.1701,0;.3346,4.7138,0;1.9565,4.7108,0;2.6938,1.3169,0;.4694,7.3888,0;-.8675,1.5032,0;-2.5995,1.4981,0;-.9348,6.3747,0;-1.7291,.0007,0;4.2388,6.0722,0;-6.499,-.7686,0;-5.1999,-1.5173,0;-6.5067,.7308,0;.8677,-.9978,0;-3.8986,-.7621,0;-5.2065,1.4878,0;-.4327,-.2506,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;1.9399,6.0657,0;1.1413,3.622,0;-3.2128,.5633,0;-3.7154,1.4278,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4783,2.1135,0;2.5273,2.4225,0;3.4543,5.2756,0;4.4054,4.9666,0;4.0963,4.0156,0;.9668,7.4396,0;.1766,7.7941,0;-.869,2.0032,0;-2.601,1.9981,0;3.9043,6.4438,0;
Duplicates	DB02830
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02830.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02830.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02830.sdf