CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188338 (2530310)

Formula C₂₇H₂₉N₃O₃

MW 443.54

InChIKey OINLVYRUBHWYKM-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 5.1449

PSA 83.36

MR 126.523

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.60111

PM7_Total_Energy_ev -5151.46291

PM7_Electronic_Energy_ev -46619.12062

PM7_Dipole_Debye 4.37078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.661

PM7_LUMO_Energy_ev -0.962

PM7_COSMO_Area_square_ang 446.66

PM7_COSMO_Volue_cubic_ang 530.85

PM7_Electron_Affinity_ev 0.962

PM7_Ionization_Energy_ev 8.661

PM7_Energy_Gap_ev 7.699

PM7_Global_Hardness_ev 3.8495

PM7_Global_Softness_ev 0.25977399662293804

PM7_Chemical_Potential_ev -4.8115

PM7_Electronigativity_ev 4.8115

PM7_Back_Donation_Energy_ev -0.962375

PM7_Electrophilicity_ev 3.0069531432653593

OPENEYE_Name ~{N}-(2-adamantyl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]indole-3-carboxamide

SMILES c1ccc2c(c1)c(cn2Cc3ccc(cc3)C(=O)NO)C(=O)NC4C5CC6CC(C5)CC4C6

Canonical_SMILES ONC(=O)c1ccc(cc1)Cn1cc(c2c1cccc2)C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3

InChI 1/C27H29N3O3/c31-26(29-33)19-7-5-16(6-8-19)14-30-15-23(22-3-1-2-4-24(22)30)27(32)28-25-20-10-17-9-18(12-20)13-21(25)11-17/h1-8,15,17-18,20-21,25,33H,9-14H2,(H,28,32)(H,29,31)/f/h28-29H

InChI_3D 1S/C27H29N3O3/c31-26(29-33)19-7-5-16(6-8-19)14-30-15-23(22-3-1-2-4-24(22)30)27(32)28-25-20-10-17-9-18(12-20)13-21(25)11-17/h1-8,15,17-18,20-21,25,33H,9-14H2,(H,28,32)(H,29,31)/t17-,18+,20-,21+,25-

AuxInfo 1/1/N:1,2,3,8,6,7,4,5,17,18,19,20,21,27,9,13,22,23,11,24,25,10,12,14,26,15,16,29,30,28,31,32,33/E:(5,6)(7,8)(10,11,12,13)(17,18)(20,21)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;s4d5;d9s10;s6d7;d8s10;s11;s12;;;;;;s17s18s19;s17s20s21;s18s20;s19s21;s24s25;s13;s9s14s27;s16s26;s15;d15;d16;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s27;s29;s30;s33;/rC:;0,1.0058,0;.868,-.4978,0;4.6044,4.3898,0;2.9543,4.9259,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;3.933,5.131,0;2.6938,-.3125,0;3.3118,3.219,0;1.736,1.0058,0;4.242,6.0821,0;3.0028,-1.2636,0;7.4003,-4.8748,0;5.3511,-5.0806,0;6.2673,-3.5092,0;5.5861,-4.4083,0;6.4566,-2.9624,0;6.3233,-4.6341,0;6.5067,-4.0177,0;4.5866,-4.2159,0;5.4871,-2.6801,0;4.5216,-3.1359,0;3.0028,2.268,0;2.6938,1.3169,0;3.9809,-1.4715,0;3.5729,6.8252,0;5.2202,6.29,0;2.3336,-2.0067,0;3.8819,7.7763,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.0933,4.4945,0;2.6202,5.298,0;4.6294,3.0632,0;2.1543,3.8674,0;.868,2.0138,0;3.7858,.5023,0;7.4612,-5.3711,0;7.8474,-4.651,0;4.946,-5.3736,0;5.6032,-5.5124,0;6.7531,-3.6274,0;6.5189,-3.0771,0;5.3392,-4.8431,0;5.9187,-4.7817,0;6.9557,-2.9938,0;6.5428,-2.4699,0;6.3758,-5.1313,0;6.9618,-3.8107,0;4.1245,-4.4069,0;5.4477,-2.1816,0;4.0303,-3.2289,0;3.4783,2.1135,0;2.5273,2.4225,0;4.3155,-1.1,0;3.0838,6.7213,0;3.5473,8.1479,0;

Duplicates CHEMBL5188338

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188338.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188338.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188338.sdf

Formula	C₂₇H₂₉N₃O₃
MW	443.54
InChIKey	OINLVYRUBHWYKM-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	5.1449
PSA	83.36
MR	126.523
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.60111
PM7_Total_Energy_ev	-5151.46291
PM7_Electronic_Energy_ev	-46619.12062
PM7_Dipole_Debye	4.37078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.661
PM7_LUMO_Energy_ev	-0.962
PM7_COSMO_Area_square_ang	446.66
PM7_COSMO_Volue_cubic_ang	530.85
PM7_Electron_Affinity_ev	0.962
PM7_Ionization_Energy_ev	8.661
PM7_Energy_Gap_ev	7.699
PM7_Global_Hardness_ev	3.8495
PM7_Global_Softness_ev	0.25977399662293804
PM7_Chemical_Potential_ev	-4.8115
PM7_Electronigativity_ev	4.8115
PM7_Back_Donation_Energy_ev	-0.962375
PM7_Electrophilicity_ev	3.0069531432653593
OPENEYE_Name	~{N}-(2-adamantyl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]indole-3-carboxamide
SMILES	c1ccc2c(c1)c(cn2Cc3ccc(cc3)C(=O)NO)C(=O)NC4C5CC6CC(C5)CC4C6
Canonical_SMILES	ONC(=O)c1ccc(cc1)Cn1cc(c2c1cccc2)C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
InChI	1/C27H29N3O3/c31-26(29-33)19-7-5-16(6-8-19)14-30-15-23(22-3-1-2-4-24(22)30)27(32)28-25-20-10-17-9-18(12-20)13-21(25)11-17/h1-8,15,17-18,20-21,25,33H,9-14H2,(H,28,32)(H,29,31)/f/h28-29H
InChI_3D	1S/C27H29N3O3/c31-26(29-33)19-7-5-16(6-8-19)14-30-15-23(22-3-1-2-4-24(22)30)27(32)28-25-20-10-17-9-18(12-20)13-21(25)11-17/h1-8,15,17-18,20-21,25,33H,9-14H2,(H,28,32)(H,29,31)/t17-,18+,20-,21+,25-
AuxInfo	1/1/N:1,2,3,8,6,7,4,5,17,18,19,20,21,27,9,13,22,23,11,24,25,10,12,14,26,15,16,29,30,28,31,32,33/E:(5,6)(7,8)(10,11,12,13)(17,18)(20,21)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;s4d5;d9s10;s6d7;d8s10;s11;s12;;;;;;s17s18s19;s17s20s21;s18s20;s19s21;s24s25;s13;s9s14s27;s16s26;s15;d15;d16;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s27;s29;s30;s33;/rC:;0,1.0058,0;.868,-.4978,0;4.6044,4.3898,0;2.9543,4.9259,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;3.933,5.131,0;2.6938,-.3125,0;3.3118,3.219,0;1.736,1.0058,0;4.242,6.0821,0;3.0028,-1.2636,0;7.4003,-4.8748,0;5.3511,-5.0806,0;6.2673,-3.5092,0;5.5861,-4.4083,0;6.4566,-2.9624,0;6.3233,-4.6341,0;6.5067,-4.0177,0;4.5866,-4.2159,0;5.4871,-2.6801,0;4.5216,-3.1359,0;3.0028,2.268,0;2.6938,1.3169,0;3.9809,-1.4715,0;3.5729,6.8252,0;5.2202,6.29,0;2.3336,-2.0067,0;3.8819,7.7763,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.0933,4.4945,0;2.6202,5.298,0;4.6294,3.0632,0;2.1543,3.8674,0;.868,2.0138,0;3.7858,.5023,0;7.4612,-5.3711,0;7.8474,-4.651,0;4.946,-5.3736,0;5.6032,-5.5124,0;6.7531,-3.6274,0;6.5189,-3.0771,0;5.3392,-4.8431,0;5.9187,-4.7817,0;6.9557,-2.9938,0;6.5428,-2.4699,0;6.3758,-5.1313,0;6.9618,-3.8107,0;4.1245,-4.4069,0;5.4477,-2.1816,0;4.0303,-3.2289,0;3.4783,2.1135,0;2.5273,2.4225,0;4.3155,-1.1,0;3.0838,6.7213,0;3.5473,8.1479,0;
Duplicates	CHEMBL5188338
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188338.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188338.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188338.sdf