CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193465 (2535961)

Formula C₂₁H₂₁N₅O₂

MW 375.43

InChIKey VVBRDMWVKOYCPN-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 3.50188

PSA 103.57

MR 107.273

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.0473

PM7_Total_Energy_ev -4383.90119

PM7_Electronic_Energy_ev -34614.6076

PM7_Dipole_Debye 12.13624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.541

PM7_LUMO_Energy_ev -1.328

PM7_COSMO_Area_square_ang 397.07

PM7_COSMO_Volue_cubic_ang 451.16

PM7_Electron_Affinity_ev 1.328

PM7_Ionization_Energy_ev 8.541

PM7_Energy_Gap_ev 7.213

PM7_Global_Hardness_ev 3.6065

PM7_Global_Softness_ev 0.2772771384999307

PM7_Chemical_Potential_ev -4.9345

PM7_Electronigativity_ev 4.9345

PM7_Back_Donation_Energy_ev -0.901625

PM7_Electrophilicity_ev 3.375750762512131

OPENEYE_Name ~{N}-[3-cyano-1-(cyclohexylmethyl)indol-5-yl]-6-oxo-1~{H}-pyrimidine-4-carboxamide

SMILES C(#N)c1cn(c2c1cc(cc2)NC(=O)c3cc(=O)[nH]cn3)CC4CCCCC4

Canonical_SMILES N#Cc1cn(c2c1cc(cc2)NC(=O)c1nc[nH]c(=O)c1)CC1CCCCC1

InChI 1/C21H21N5O2/c22-10-15-12-26(11-14-4-2-1-3-5-14)19-7-6-16(8-17(15)19)25-21(28)18-9-20(27)24-13-23-18/h6-9,12-14H,1-5,11H2,(H,25,28)(H,23,24,27)/f/h24-25H

InChI_3D 1S/C21H21N5O2/c22-10-15-12-26(11-14-4-2-1-3-5-14)19-7-6-16(8-17(15)19)25-21(28)18-9-20(27)24-13-23-18/h6-9,12-14H,1-5,11H2,(H,25,28)(H,23,24,27)

AuxInfo 1/1/N:15,16,17,18,19,3,2,4,10,1,21,5,11,20,6,9,7,12,8,13,14,22,23,25,26,24,27,28/E:(2,3)(4,5)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s1d5;s4s6;s2d7;s3d4;;;d10;s10;s12;;s15;s15;s16;s17;s18s19;s20;t1;d11s12;s5s8s21;s11s13;s9s14;d13;d14;s2;s3;s4;s5;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s25;s26;/rC:3.0028,-1.2636,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;;-1.7249,-3.0025,0;-3.4642,-2.0052,0;-1.7292,-2.0025,0;-2.5947,-3.5063,0;-.8639,-1.5013,0;5.2506,4.9943,0;5.2864,3.9949,0;4.3699,5.4681,0;4.4329,3.4639,0;3.5164,4.9371,0;3.5436,3.9323,0;3.0028,2.268,0;3.3117,-2.2146,0;-2.5945,-1.5014,0;2.6938,1.3169,0;-3.4686,-3.0101,0;-.8653,-.5013,0;-2.5903,-4.5063,0;.0029,-2,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;-1.2912,-3.2513,0;-3.8969,-1.7545,0;5.4065,5.4694,0;5.7456,4.9243,0;5.7755,4.0989,0;5.4733,3.5312,0;4.0364,5.8406,0;4.6792,5.8609,0;4.7675,3.0924,0;4.1259,3.0693,0;3.0267,4.836,0;3.3309,5.4014,0;3.0487,4.0038,0;3.4783,2.1135,0;2.5273,2.4225,0;-3.9012,-3.2607,0;-1.2987,-.2519,0;

Duplicates CHEMBL5193465

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193465.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193465.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193465.sdf

Formula	C₂₁H₂₁N₅O₂
MW	375.43
InChIKey	VVBRDMWVKOYCPN-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	3.50188
PSA	103.57
MR	107.273
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.0473
PM7_Total_Energy_ev	-4383.90119
PM7_Electronic_Energy_ev	-34614.6076
PM7_Dipole_Debye	12.13624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.541
PM7_LUMO_Energy_ev	-1.328
PM7_COSMO_Area_square_ang	397.07
PM7_COSMO_Volue_cubic_ang	451.16
PM7_Electron_Affinity_ev	1.328
PM7_Ionization_Energy_ev	8.541
PM7_Energy_Gap_ev	7.213
PM7_Global_Hardness_ev	3.6065
PM7_Global_Softness_ev	0.2772771384999307
PM7_Chemical_Potential_ev	-4.9345
PM7_Electronigativity_ev	4.9345
PM7_Back_Donation_Energy_ev	-0.901625
PM7_Electrophilicity_ev	3.375750762512131
OPENEYE_Name	~{N}-[3-cyano-1-(cyclohexylmethyl)indol-5-yl]-6-oxo-1~{H}-pyrimidine-4-carboxamide
SMILES	C(#N)c1cn(c2c1cc(cc2)NC(=O)c3cc(=O)[nH]cn3)CC4CCCCC4
Canonical_SMILES	N#Cc1cn(c2c1cc(cc2)NC(=O)c1nc[nH]c(=O)c1)CC1CCCCC1
InChI	1/C21H21N5O2/c22-10-15-12-26(11-14-4-2-1-3-5-14)19-7-6-16(8-17(15)19)25-21(28)18-9-20(27)24-13-23-18/h6-9,12-14H,1-5,11H2,(H,25,28)(H,23,24,27)/f/h24-25H
InChI_3D	1S/C21H21N5O2/c22-10-15-12-26(11-14-4-2-1-3-5-14)19-7-6-16(8-17(15)19)25-21(28)18-9-20(27)24-13-23-18/h6-9,12-14H,1-5,11H2,(H,25,28)(H,23,24,27)
AuxInfo	1/1/N:15,16,17,18,19,3,2,4,10,1,21,5,11,20,6,9,7,12,8,13,14,22,23,25,26,24,27,28/E:(2,3)(4,5)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s1d5;s4s6;s2d7;s3d4;;;d10;s10;s12;;s15;s15;s16;s17;s18s19;s20;t1;d11s12;s5s8s21;s11s13;s9s14;d13;d14;s2;s3;s4;s5;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s25;s26;/rC:3.0028,-1.2636,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;;-1.7249,-3.0025,0;-3.4642,-2.0052,0;-1.7292,-2.0025,0;-2.5947,-3.5063,0;-.8639,-1.5013,0;5.2506,4.9943,0;5.2864,3.9949,0;4.3699,5.4681,0;4.4329,3.4639,0;3.5164,4.9371,0;3.5436,3.9323,0;3.0028,2.268,0;3.3117,-2.2146,0;-2.5945,-1.5014,0;2.6938,1.3169,0;-3.4686,-3.0101,0;-.8653,-.5013,0;-2.5903,-4.5063,0;.0029,-2,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;-1.2912,-3.2513,0;-3.8969,-1.7545,0;5.4065,5.4694,0;5.7456,4.9243,0;5.7755,4.0989,0;5.4733,3.5312,0;4.0364,5.8406,0;4.6792,5.8609,0;4.7675,3.0924,0;4.1259,3.0693,0;3.0267,4.836,0;3.3309,5.4014,0;3.0487,4.0038,0;3.4783,2.1135,0;2.5273,2.4225,0;-3.9012,-3.2607,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5193465
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193465.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193465.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193465.sdf