CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07974_p0 (7487)

Formula C₂₅H₂₉ClN₄O₂

MW 452.98

InChIKey BDLMBQRBNPDCSS-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 4.9378

PSA 66.37

MR 133.386

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.67407

PM7_Total_Energy_ev -5064.70971

PM7_Electronic_Energy_ev -45704.25677

PM7_Dipole_Debye 7.23944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.747

PM7_LUMO_Energy_ev -0.873

PM7_COSMO_Area_square_ang 468.53

PM7_COSMO_Volue_cubic_ang 543.2

PM7_Electron_Affinity_ev 0.873

PM7_Ionization_Energy_ev 8.747

PM7_Energy_Gap_ev 7.874

PM7_Global_Hardness_ev 3.937

PM7_Global_Softness_ev 0.254000508001016

PM7_Chemical_Potential_ev -4.81

PM7_Electronigativity_ev 4.81

PM7_Back_Donation_Energy_ev -0.98425

PM7_Electrophilicity_ev 2.9382905765811533

OPENEYE_Name 1-[2-(4-chloroanilino)-2-oxo-ethyl]-~{N}-(1-isopropyl-4-piperidyl)indole-2-carboxamide

SMILES c1ccc2c(c1)cc(n2CC(=O)Nc3ccc(cc3)Cl)C(=O)NC4CCN(CC4)C(C)C

Canonical_SMILES Clc1ccc(cc1)NC(=O)Cn1c(cc2c1cccc2)C(=O)NC1CCN(CC1)C(C)C

InChI 1/C25H29ClN4O2/c1-17(2)29-13-11-21(12-14-29)28-25(32)23-15-18-5-3-4-6-22(18)30(23)16-24(31)27-20-9-7-19(26)8-10-20/h3-10,15,17,21H,11-14,16H2,1-2H3,(H,27,31)(H,28,32)/f/h27-28H

InChI_3D 1S/C25H29ClN4O2/c1-17(2)29-13-11-21(12-14-29)28-25(32)23-15-18-5-3-4-6-22(18)30(23)16-24(31)27-20-9-7-19(26)8-10-20/h3-10,15,17,21H,11-14,16H2,1-2H3,(H,27,31)(H,28,32)

AuxInfo 1/1/N:22,23,1,2,3,4,7,8,5,6,17,18,19,20,9,24,25,10,13,12,21,11,14,16,15,32,28,29,27,26,31,30/E:(1,2)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3s9;d4s10;s5d6;s7d8;d9;s14;;;;s17;s18;s17s18;;;s16;s22s23;s11s14s24;s19s20s25;s12s16;s15s21;d15;d16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s28;s29;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.2804,5.6544,0;3.9305,5.1183,0;2.591,6.6104,0;4.2411,6.0743,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;2.9517,4.9132,0;3.5729,6.8252,0;3.2858,.5023,0;4.2858,.5024,0;3.3118,3.219,0;3.1424,-2.5191,0;4.8513,-2.2194,0;3.3161,-3.5092,0;5.025,-3.2095,0;3.9109,-1.8792,0;4.7333,-6.5681,0;3.5756,-5.7559,0;3.0028,2.268,0;4.5606,-5.5831,0;2.6938,1.3169,0;4.2582,-3.8594,0;2.6427,3.9622,0;4.7858,-.3636,0;4.7857,1.3684,0;4.29,3.4269,0;3.8819,7.7763,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.7914,5.5498,0;4.2645,4.7463,0;2.2553,6.981,0;4.7304,6.1768,0;2.8483,-.788,0;2.8937,-2.0854,0;2.6723,-2.6892,0;5.3513,-2.2194,0;4.9377,-1.7269,0;2.8161,-3.5078,0;3.2269,-4.0012,0;5.2763,-3.6417,0;5.4947,-3.038,0;3.5285,-1.5571,0;5.2258,-6.4817,0;4.2408,-6.6544,0;4.8197,-7.0605,0;3.662,-6.2483,0;3.4892,-5.2634,0;3.0831,-5.8422,0;3.4783,2.1135,0;2.5273,2.4225,0;5.053,-5.4967,0;2.1536,3.8582,0;5.2858,-.3636,0;

Duplicates DB07974_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07974_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07974_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07974_p0.sdf

Formula	C₂₅H₂₉ClN₄O₂
MW	452.98
InChIKey	BDLMBQRBNPDCSS-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	4.9378
PSA	66.37
MR	133.386
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.67407
PM7_Total_Energy_ev	-5064.70971
PM7_Electronic_Energy_ev	-45704.25677
PM7_Dipole_Debye	7.23944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.747
PM7_LUMO_Energy_ev	-0.873
PM7_COSMO_Area_square_ang	468.53
PM7_COSMO_Volue_cubic_ang	543.2
PM7_Electron_Affinity_ev	0.873
PM7_Ionization_Energy_ev	8.747
PM7_Energy_Gap_ev	7.874
PM7_Global_Hardness_ev	3.937
PM7_Global_Softness_ev	0.254000508001016
PM7_Chemical_Potential_ev	-4.81
PM7_Electronigativity_ev	4.81
PM7_Back_Donation_Energy_ev	-0.98425
PM7_Electrophilicity_ev	2.9382905765811533
OPENEYE_Name	1-[2-(4-chloroanilino)-2-oxo-ethyl]-~{N}-(1-isopropyl-4-piperidyl)indole-2-carboxamide
SMILES	c1ccc2c(c1)cc(n2CC(=O)Nc3ccc(cc3)Cl)C(=O)NC4CCN(CC4)C(C)C
Canonical_SMILES	Clc1ccc(cc1)NC(=O)Cn1c(cc2c1cccc2)C(=O)NC1CCN(CC1)C(C)C
InChI	1/C25H29ClN4O2/c1-17(2)29-13-11-21(12-14-29)28-25(32)23-15-18-5-3-4-6-22(18)30(23)16-24(31)27-20-9-7-19(26)8-10-20/h3-10,15,17,21H,11-14,16H2,1-2H3,(H,27,31)(H,28,32)/f/h27-28H
InChI_3D	1S/C25H29ClN4O2/c1-17(2)29-13-11-21(12-14-29)28-25(32)23-15-18-5-3-4-6-22(18)30(23)16-24(31)27-20-9-7-19(26)8-10-20/h3-10,15,17,21H,11-14,16H2,1-2H3,(H,27,31)(H,28,32)
AuxInfo	1/1/N:22,23,1,2,3,4,7,8,5,6,17,18,19,20,9,24,25,10,13,12,21,11,14,16,15,32,28,29,27,26,31,30/E:(1,2)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3s9;d4s10;s5d6;s7d8;d9;s14;;;;s17;s18;s17s18;;;s16;s22s23;s11s14s24;s19s20s25;s12s16;s15s21;d15;d16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s28;s29;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.2804,5.6544,0;3.9305,5.1183,0;2.591,6.6104,0;4.2411,6.0743,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;2.9517,4.9132,0;3.5729,6.8252,0;3.2858,.5023,0;4.2858,.5024,0;3.3118,3.219,0;3.1424,-2.5191,0;4.8513,-2.2194,0;3.3161,-3.5092,0;5.025,-3.2095,0;3.9109,-1.8792,0;4.7333,-6.5681,0;3.5756,-5.7559,0;3.0028,2.268,0;4.5606,-5.5831,0;2.6938,1.3169,0;4.2582,-3.8594,0;2.6427,3.9622,0;4.7858,-.3636,0;4.7857,1.3684,0;4.29,3.4269,0;3.8819,7.7763,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.7914,5.5498,0;4.2645,4.7463,0;2.2553,6.981,0;4.7304,6.1768,0;2.8483,-.788,0;2.8937,-2.0854,0;2.6723,-2.6892,0;5.3513,-2.2194,0;4.9377,-1.7269,0;2.8161,-3.5078,0;3.2269,-4.0012,0;5.2763,-3.6417,0;5.4947,-3.038,0;3.5285,-1.5571,0;5.2258,-6.4817,0;4.2408,-6.6544,0;4.8197,-7.0605,0;3.662,-6.2483,0;3.4892,-5.2634,0;3.0831,-5.8422,0;3.4783,2.1135,0;2.5273,2.4225,0;5.053,-5.4967,0;2.1536,3.8582,0;5.2858,-.3636,0;
Duplicates	DB07974_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07974_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07974_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07974_p0.sdf