CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186618 (2528474)

Formula C₃₀H₂₇N₃O₄

MW 493.56

InChIKey FPZNGDRMOGKCHB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 5.0832

PSA 64.01

MR 150.382

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.04132

PM7_Total_Energy_ev -5787.01798

PM7_Electronic_Energy_ev -55251.27502

PM7_Dipole_Debye 3.52525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.189

PM7_LUMO_Energy_ev -0.813

PM7_COSMO_Area_square_ang 482.3

PM7_COSMO_Volue_cubic_ang 581.71

PM7_Electron_Affinity_ev 0.813

PM7_Ionization_Energy_ev 8.189

PM7_Energy_Gap_ev 7.376

PM7_Global_Hardness_ev 3.688

PM7_Global_Softness_ev 0.27114967462039047

PM7_Chemical_Potential_ev -4.501

PM7_Electronigativity_ev 4.501

PM7_Back_Donation_Energy_ev -0.922

PM7_Electrophilicity_ev 2.7466107646420825

OPENEYE_Name [2-(4-acetylpiperazin-1-yl)-6-(1-naphthyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] acetate

SMILES c1ccc2c(c1)cccc2C3=C(c4cccn4-c5cc(ccc5O3)N6CCN(CC6)C(=O)C)OC(=O)C

Canonical_SMILES CC(=O)OC1=C(Oc2c(n3c1ccc3)cc(cc2)N1CCN(CC1)C(=O)C)c1cccc2c1cccc2

InChI 1/C30H27N3O4/c1-20(34)31-15-17-32(18-16-31)23-12-13-28-27(19-23)33-14-6-11-26(33)30(36-21(2)35)29(37-28)25-10-5-8-22-7-3-4-9-24(22)25/h3-14,19H,15-18H2,1-2H3

InChI_3D 1S/C30H27N3O4/c1-20(34)31-15-17-32(18-16-31)23-12-13-28-27(19-23)33-14-6-11-26(33)30(36-21(2)35)29(37-28)25-10-5-8-22-7-3-4-9-24(22)25/h3-14,19H,15-18H2,1-2H3

AuxInfo 1/0/N:29,30,1,2,3,4,5,7,6,8,11,9,10,13,27,28,25,26,12,23,24,14,18,15,16,20,17,19,21,22,33,32,31,34,35,37,36/E:(15,16)(17,18)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s3;;d9;s4;;d4;d5s7;d6s14;d8s15;s12;s9d12;s10d17;d11;s16;s20d21;;;;;s25;s26;s23;s24;s13s17s20;s18s25s26;s23s27s28;d23;d24;s19s21;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;/rC:3.6768,-6.5999,0;3.3068,-5.6647,0;.4447,-7.876,0;-2.5474,-3.3871,0;3.0528,-7.3821,0;2.313,-5.5118,0;1.439,-8.0216,0;.076,-6.9403,0;1.7334,-1.9976,0;1.7334,-2.9976,0;-2.2241,-4.3335,0;.0014,-1.9976,0;-1.7472,-2.7873,0;2.0614,-7.2389,0;1.6927,-6.3032,0;.7016,-6.1504,0;.0014,-2.9976,0;.8674,-1.4976,0;.8674,-3.4976,0;-1.2243,-4.3185,0;.3363,-5.2195,0;-.6609,-5.1448,0;.8674,2.5126,0;-2.5359,-6.6603,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,3.0126,0;-3.0359,-7.5263,0;-.9295,-3.3629,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;-3.0359,-5.7943,0;1.0164,-4.4864,0;-1.5359,-6.6603,0;4.1713,-6.6738,0;3.6187,-5.2739,0;.1341,-8.2678,0;-3.0251,-3.2398,0;3.2369,-7.847,0;2.1291,-5.0468,0;1.623,-8.4865,0;-.4186,-6.867,0;2.1664,-1.7476,0;2.1664,-3.2476,0;-2.512,-4.7423,0;-.4316,-1.7476,0;-1.7547,-2.2874,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.4834,3.4456,0;1.9834,2.5796,0;2.1664,3.2626,0;-3.4689,-7.2763,0;-2.6029,-7.7763,0;-3.2859,-7.9593,0;

Duplicates CHEMBL5186618

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186618.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186618.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186618.sdf

Formula	C₃₀H₂₇N₃O₄
MW	493.56
InChIKey	FPZNGDRMOGKCHB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	5.0832
PSA	64.01
MR	150.382
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.04132
PM7_Total_Energy_ev	-5787.01798
PM7_Electronic_Energy_ev	-55251.27502
PM7_Dipole_Debye	3.52525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.189
PM7_LUMO_Energy_ev	-0.813
PM7_COSMO_Area_square_ang	482.3
PM7_COSMO_Volue_cubic_ang	581.71
PM7_Electron_Affinity_ev	0.813
PM7_Ionization_Energy_ev	8.189
PM7_Energy_Gap_ev	7.376
PM7_Global_Hardness_ev	3.688
PM7_Global_Softness_ev	0.27114967462039047
PM7_Chemical_Potential_ev	-4.501
PM7_Electronigativity_ev	4.501
PM7_Back_Donation_Energy_ev	-0.922
PM7_Electrophilicity_ev	2.7466107646420825
OPENEYE_Name	[2-(4-acetylpiperazin-1-yl)-6-(1-naphthyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] acetate
SMILES	c1ccc2c(c1)cccc2C3=C(c4cccn4-c5cc(ccc5O3)N6CCN(CC6)C(=O)C)OC(=O)C
Canonical_SMILES	CC(=O)OC1=C(Oc2c(n3c1ccc3)cc(cc2)N1CCN(CC1)C(=O)C)c1cccc2c1cccc2
InChI	1/C30H27N3O4/c1-20(34)31-15-17-32(18-16-31)23-12-13-28-27(19-23)33-14-6-11-26(33)30(36-21(2)35)29(37-28)25-10-5-8-22-7-3-4-9-24(22)25/h3-14,19H,15-18H2,1-2H3
InChI_3D	1S/C30H27N3O4/c1-20(34)31-15-17-32(18-16-31)23-12-13-28-27(19-23)33-14-6-11-26(33)30(36-21(2)35)29(37-28)25-10-5-8-22-7-3-4-9-24(22)25/h3-14,19H,15-18H2,1-2H3
AuxInfo	1/0/N:29,30,1,2,3,4,5,7,6,8,11,9,10,13,27,28,25,26,12,23,24,14,18,15,16,20,17,19,21,22,33,32,31,34,35,37,36/E:(15,16)(17,18)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s3;;d9;s4;;d4;d5s7;d6s14;d8s15;s12;s9d12;s10d17;d11;s16;s20d21;;;;;s25;s26;s23;s24;s13s17s20;s18s25s26;s23s27s28;d23;d24;s19s21;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;/rC:3.6768,-6.5999,0;3.3068,-5.6647,0;.4447,-7.876,0;-2.5474,-3.3871,0;3.0528,-7.3821,0;2.313,-5.5118,0;1.439,-8.0216,0;.076,-6.9403,0;1.7334,-1.9976,0;1.7334,-2.9976,0;-2.2241,-4.3335,0;.0014,-1.9976,0;-1.7472,-2.7873,0;2.0614,-7.2389,0;1.6927,-6.3032,0;.7016,-6.1504,0;.0014,-2.9976,0;.8674,-1.4976,0;.8674,-3.4976,0;-1.2243,-4.3185,0;.3363,-5.2195,0;-.6609,-5.1448,0;.8674,2.5126,0;-2.5359,-6.6603,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,3.0126,0;-3.0359,-7.5263,0;-.9295,-3.3629,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;-3.0359,-5.7943,0;1.0164,-4.4864,0;-1.5359,-6.6603,0;4.1713,-6.6738,0;3.6187,-5.2739,0;.1341,-8.2678,0;-3.0251,-3.2398,0;3.2369,-7.847,0;2.1291,-5.0468,0;1.623,-8.4865,0;-.4186,-6.867,0;2.1664,-1.7476,0;2.1664,-3.2476,0;-2.512,-4.7423,0;-.4316,-1.7476,0;-1.7547,-2.2874,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.4834,3.4456,0;1.9834,2.5796,0;2.1664,3.2626,0;-3.4689,-7.2763,0;-2.6029,-7.7763,0;-3.2859,-7.9593,0;
Duplicates	CHEMBL5186618
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186618.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186618.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186618.sdf