CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07783 (7260)

Formula C₂₅H₂₇N₅O₃

MW 445.52

InChIKey GUYYFMCFEPDDFL-AWUDZLTHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 3.905

PSA 115.17

MR 127.052

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.04375

PM7_Total_Energy_ev -5251.59018

PM7_Electronic_Energy_ev -48905.22698

PM7_Dipole_Debye 6.23218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.19

PM7_LUMO_Energy_ev -0.104

PM7_COSMO_Area_square_ang 429.83

PM7_COSMO_Volue_cubic_ang 546.72

PM7_Electron_Affinity_ev 0.104

PM7_Ionization_Energy_ev 8.19

PM7_Energy_Gap_ev 8.086

PM7_Global_Hardness_ev 4.043

PM7_Global_Softness_ev 0.24734108335394508

PM7_Chemical_Potential_ev -4.147

PM7_Electronigativity_ev 4.147

PM7_Back_Donation_Energy_ev -1.01075

PM7_Electrophilicity_ev 2.1268376205787782

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

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

Canonical_SMILES OC[C@H](n1cnc(c1)C(=O)N)CCn1ccc2c1cc(cc2)NC(=O)CCc1ccccc1

InChI 1/C25H27N5O3/c26-25(33)22-15-30(17-27-22)21(16-31)11-13-29-12-10-19-7-8-20(14-23(19)29)28-24(32)9-6-18-4-2-1-3-5-18/h1-5,7-8,10,12,14-15,17,21,31H,6,9,11,13,16H2,(H2,26,33)(H,28,32)/f/h28H,26H2

InChI_3D 1S/C25H27N5O3/c26-25(33)22-15-30(17-27-22)21(16-31)11-13-29-12-10-19-7-8-20(14-23(19)29)28-24(32)9-6-18-4-2-1-3-5-18/h1-5,7-8,10,12,14-15,17,21,31H,6,9,11,13,16H2,(H2,26,33)(H,28,32)/t21-/m1/s1

AuxInfo 1/1/N:1,2,3,5,6,20,4,7,21,8,22,10,23,9,11,24,12,14,13,16,25,17,15,19,18,29,26,30,28,27,33,32,31/E:(2,3)(4,5)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;;;s4s8;d5s6;s9d13;s7d9;d11;s17;;s14;s19s20;;s22;;s22s24;d12s17;s11s12s25;s10s15s23;s18;s16s19;d18;d19;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;s29;s30;s33;/rC:-6.0786,3.4931,0;-5.2154,3.9981,0;-6.0785,2.493,0;.868,-.4978,0;-4.3434,3.4981,0;-5.2065,1.993,0;;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;-4.3345,2.493,0;1.736,1.0058,0;0,1.0058,0;.6455,5.6657,0;.0601,6.4764,0;-1.732,1.0007,0;-3.467,1.9956,0;-2.5995,1.4981,0;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;-.9348,6.3747,0;-1.7291,.0007,0;4.2388,6.0722,0;-6.5123,3.7418,0;-5.2177,4.4981,0;-6.5111,2.2424,0;.8677,-.9978,0;-3.9119,3.7507,0;-5.2065,1.493,0;-.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;-3.2183,2.4293,0;-3.7158,1.5618,0;-2.8483,1.0644,0;-2.3508,1.9319,0;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;3.9043,6.4438,0;

Duplicates DB07783

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07783.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07783.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07783.sdf

Formula	C₂₅H₂₇N₅O₃
MW	445.52
InChIKey	GUYYFMCFEPDDFL-AWUDZLTHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	3.905
PSA	115.17
MR	127.052
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.04375
PM7_Total_Energy_ev	-5251.59018
PM7_Electronic_Energy_ev	-48905.22698
PM7_Dipole_Debye	6.23218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.19
PM7_LUMO_Energy_ev	-0.104
PM7_COSMO_Area_square_ang	429.83
PM7_COSMO_Volue_cubic_ang	546.72
PM7_Electron_Affinity_ev	0.104
PM7_Ionization_Energy_ev	8.19
PM7_Energy_Gap_ev	8.086
PM7_Global_Hardness_ev	4.043
PM7_Global_Softness_ev	0.24734108335394508
PM7_Chemical_Potential_ev	-4.147
PM7_Electronigativity_ev	4.147
PM7_Back_Donation_Energy_ev	-1.01075
PM7_Electrophilicity_ev	2.1268376205787782
OPENEYE_Name	1-[(1~{R})-1-(hydroxymethyl)-3-[6-(3-phenylpropanoylamino)indol-1-yl]propyl]imidazole-4-carboxamide
SMILES	c1ccc(cc1)CCC(=O)Nc2ccc3ccn(c3c2)CCC(CO)n4cc(nc4)C(=O)N
Canonical_SMILES	OC[C@H](n1cnc(c1)C(=O)N)CCn1ccc2c1cc(cc2)NC(=O)CCc1ccccc1
InChI	1/C25H27N5O3/c26-25(33)22-15-30(17-27-22)21(16-31)11-13-29-12-10-19-7-8-20(14-23(19)29)28-24(32)9-6-18-4-2-1-3-5-18/h1-5,7-8,10,12,14-15,17,21,31H,6,9,11,13,16H2,(H2,26,33)(H,28,32)/f/h28H,26H2
InChI_3D	1S/C25H27N5O3/c26-25(33)22-15-30(17-27-22)21(16-31)11-13-29-12-10-19-7-8-20(14-23(19)29)28-24(32)9-6-18-4-2-1-3-5-18/h1-5,7-8,10,12,14-15,17,21,31H,6,9,11,13,16H2,(H2,26,33)(H,28,32)/t21-/m1/s1
AuxInfo	1/1/N:1,2,3,5,6,20,4,7,21,8,22,10,23,9,11,24,12,14,13,16,25,17,15,19,18,29,26,30,28,27,33,32,31/E:(2,3)(4,5)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;;;s4s8;d5s6;s9d13;s7d9;d11;s17;;s14;s19s20;;s22;;s22s24;d12s17;s11s12s25;s10s15s23;s18;s16s19;d18;d19;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;s29;s30;s33;/rC:-6.0786,3.4931,0;-5.2154,3.9981,0;-6.0785,2.493,0;.868,-.4978,0;-4.3434,3.4981,0;-5.2065,1.993,0;;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;-4.3345,2.493,0;1.736,1.0058,0;0,1.0058,0;.6455,5.6657,0;.0601,6.4764,0;-1.732,1.0007,0;-3.467,1.9956,0;-2.5995,1.4981,0;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;-.9348,6.3747,0;-1.7291,.0007,0;4.2388,6.0722,0;-6.5123,3.7418,0;-5.2177,4.4981,0;-6.5111,2.2424,0;.8677,-.9978,0;-3.9119,3.7507,0;-5.2065,1.493,0;-.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;-3.2183,2.4293,0;-3.7158,1.5618,0;-2.8483,1.0644,0;-2.3508,1.9319,0;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;3.9043,6.4438,0;
Duplicates	DB07783
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07783.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07783.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07783.sdf