CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07974_p7 (7488)

Formula C₂₅H₃₀ClN₄O₂

MW 453.99

InChIKey BDLMBQRBNPDCSS-RNOVGOEJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 5.152

PSA 67.57

MR 134.349

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.21056

PM7_Total_Energy_ev -5071.92031

PM7_Electronic_Energy_ev -48364.54583

PM7_Dipole_Debye 18.37285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.665

PM7_LUMO_Energy_ev -3.675

PM7_COSMO_Area_square_ang 437.48

PM7_COSMO_Volue_cubic_ang 561.6

PM7_Electron_Affinity_ev 3.675

PM7_Ionization_Energy_ev 10.665

PM7_Energy_Gap_ev 6.99

PM7_Global_Hardness_ev 3.495

PM7_Global_Softness_ev 0.2861230329041488

PM7_Chemical_Potential_ev -7.17

PM7_Electronigativity_ev 7.17

PM7_Back_Donation_Energy_ev -0.87375

PM7_Electrophilicity_ev 7.354635193133047

OPENEYE_Name 1-[2-(4-chloroanilino)-2-oxo-ethyl]-~{N}-(1-isopropylpiperidin-1-ium-4-yl)indole-2-carboxamide

SMILES c1ccc2c(c1)cc(n2CC(=O)Nc3ccc(cc3)Cl)C(=O)NC4CC[NH+](CC4)C(C)C

Canonical_SMILES Clc1ccc(cc1)NC(=O)Cn1c(cc2c1cccc2)C(=O)N[C@@H]1CC[N@H+](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)/p+1/fC25H30ClN4O2/h27-29H/q+1

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)/p+1

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:62nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;7.4742,1.0229,0;6.3601,2.353,0;8.2448,1.6683,0;7.1307,2.9984,0;6.5357,1.3685,0;10.827,2.6515,0;9.8298,3.6543,0;3.0028,2.268,0;9.827,2.6543,0;2.6938,1.3169,0;8.077,2.6594,0;2.6427,3.9622,0;4.7857,1.3684,0;4.7858,-.3636,0;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;7.2229,.5906,0;7.8566,.7008,0;6.1101,2.786,0;5.8905,2.1815,0;8.4935,1.2346,0;8.7154,1.8371,0;7.3794,3.4322,0;6.7474,3.3194,0;6.448,.8763,0;10.8255,2.1515,0;10.8284,3.1515,0;11.327,2.65,0;10.3298,3.6529,0;9.3299,3.6558,0;9.8313,4.1543,0;3.4783,2.1135,0;2.5273,2.4225,0;9.8255,2.1543,0;2.1536,3.8582,0;4.5357,1.8014,0;8.1633,3.1519,0;

Duplicates DB07974_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07974_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07974_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07974_p7.sdf

Formula	C₂₅H₃₀ClN₄O₂
MW	453.99
InChIKey	BDLMBQRBNPDCSS-RNOVGOEJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	5.152
PSA	67.57
MR	134.349
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.21056
PM7_Total_Energy_ev	-5071.92031
PM7_Electronic_Energy_ev	-48364.54583
PM7_Dipole_Debye	18.37285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.665
PM7_LUMO_Energy_ev	-3.675
PM7_COSMO_Area_square_ang	437.48
PM7_COSMO_Volue_cubic_ang	561.6
PM7_Electron_Affinity_ev	3.675
PM7_Ionization_Energy_ev	10.665
PM7_Energy_Gap_ev	6.99
PM7_Global_Hardness_ev	3.495
PM7_Global_Softness_ev	0.2861230329041488
PM7_Chemical_Potential_ev	-7.17
PM7_Electronigativity_ev	7.17
PM7_Back_Donation_Energy_ev	-0.87375
PM7_Electrophilicity_ev	7.354635193133047
OPENEYE_Name	1-[2-(4-chloroanilino)-2-oxo-ethyl]-~{N}-(1-isopropylpiperidin-1-ium-4-yl)indole-2-carboxamide
SMILES	c1ccc2c(c1)cc(n2CC(=O)Nc3ccc(cc3)Cl)C(=O)NC4CC[NH+](CC4)C(C)C
Canonical_SMILES	Clc1ccc(cc1)NC(=O)Cn1c(cc2c1cccc2)C(=O)N[C@@H]1CC[N@H+](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)/p+1/fC25H30ClN4O2/h27-29H/q+1
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)/p+1
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:62nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;7.4742,1.0229,0;6.3601,2.353,0;8.2448,1.6683,0;7.1307,2.9984,0;6.5357,1.3685,0;10.827,2.6515,0;9.8298,3.6543,0;3.0028,2.268,0;9.827,2.6543,0;2.6938,1.3169,0;8.077,2.6594,0;2.6427,3.9622,0;4.7857,1.3684,0;4.7858,-.3636,0;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;7.2229,.5906,0;7.8566,.7008,0;6.1101,2.786,0;5.8905,2.1815,0;8.4935,1.2346,0;8.7154,1.8371,0;7.3794,3.4322,0;6.7474,3.3194,0;6.448,.8763,0;10.8255,2.1515,0;10.8284,3.1515,0;11.327,2.65,0;10.3298,3.6529,0;9.3299,3.6558,0;9.8313,4.1543,0;3.4783,2.1135,0;2.5273,2.4225,0;9.8255,2.1543,0;2.1536,3.8582,0;4.5357,1.8014,0;8.1633,3.1519,0;
Duplicates	DB07974_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07974_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07974_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07974_p7.sdf