CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102311 (2462)

Formula C₃₀H₃₀N₂O₃

MW 466.58

InChIKey ANLNFRWXCULLSI-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.51

logP 6.405

PSA 58.64

MR 142.852

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.67982

PM7_Total_Energy_ev -5347.39219

PM7_Electronic_Energy_ev -50290.5992

PM7_Dipole_Debye 7.80255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.825

PM7_LUMO_Energy_ev -0.642

PM7_COSMO_Area_square_ang 469.71

PM7_COSMO_Volue_cubic_ang 571.69

PM7_Electron_Affinity_ev 0.642

PM7_Ionization_Energy_ev 8.825

PM7_Energy_Gap_ev 8.183

PM7_Global_Hardness_ev 4.0915

PM7_Global_Softness_ev 0.24440914090186974

PM7_Chemical_Potential_ev -4.7335

PM7_Electronigativity_ev 4.7335

PM7_Back_Donation_Energy_ev -1.022875

PM7_Electrophilicity_ev 2.738118324575339

OPENEYE_Name 2-methoxy-~{N}-[4-[(4~{R})-spiro[3,5-dihydro-2~{H}-1-benzazepine-4,3'-cyclohexene]-1-carbonyl]phenyl]benzamide

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)C(=O)N3c4ccccc4CC5(C=CCCC5)CC3)OC

Canonical_SMILES COc1ccccc1C(=O)Nc1ccc(cc1)C(=O)N1CC[C@]2(Cc3c1cccc3)CCCC=C2

InChI 1/C30H30N2O3/c1-35-27-12-6-4-10-25(27)28(33)31-24-15-13-22(14-16-24)29(34)32-20-19-30(17-7-2-8-18-30)21-23-9-3-5-11-26(23)32/h3-7,9-17H,2,8,18-21H2,1H3,(H,31,33)/f/h31H

InChI_3D 1S/C30H30N2O3/c1-35-27-12-6-4-10-25(27)28(33)31-24-15-13-22(14-16-24)29(34)32-20-19-30(17-7-2-8-18-30)21-23-9-3-5-11-26(23)32/h3-7,9-17H,2,8,18-21H2,1H3,(H,31,33)/t30-/m1/s1

AuxInfo 1/1/N:30,24,2,1,3,4,19,25,8,5,9,12,6,7,10,11,20,26,27,28,23,13,15,17,14,16,18,22,21,29,32,31,34,33,35/E:(13,14)(15,16)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;s3;d6;s7;s4;s6d7;d5;d8;d9s15;s10d11;d12s14;;d19;s13;s14;s15;s19;s24;s25;;s27;s20s23s26s27;;s16s21s28;s17s22;d21;d22;s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s30;s30;s32;/rC:;8.6857,7.3833,0;8.4603,6.409,0;-.8675,.4975,0;.8675,.4975,0;4.3494,3.4976,0;3.4863,5.0027,0;7.9546,8.0656,0;7.5038,6.1171,0;3.4774,2.9976,0;2.6143,4.5027,0;-.8675,1.5027,0;4.3495,4.4976,0;.8675,1.5027,0;6.9982,7.7737,0;6.7728,6.7994,0;2.6054,3.4976,0;0,2.0104,0;5.5115,10.2871,0;5.9428,9.3848,0;5.8676,5.3682,0;1.735,2.0001,0;6.377,8.5573,0;4.5145,10.3648,0;3.9488,9.5402,0;4.38,8.6379,0;4.7512,7.7803,0;4.9708,6.8047,0;5.377,8.5603,0;-.866,3.5104,0;5.8705,6.3682,0;1.7379,3.0001,0;6.7321,4.8656,0;2.5995,1.4976,0;0,3.0104,0;0,-.5,0;9.1639,7.5292,0;8.8258,6.0678,0;-1.3001,.2469,0;1.3001,.2469,0;4.782,3.247,0;3.4885,5.5027,0;8.0673,8.5527,0;7.3911,5.6299,0;3.4774,2.4976,0;2.1828,4.7552,0;-1.3012,1.7514,0;5.7944,10.6994,0;6.4412,9.346,0;6.8281,8.7729,0;6.2672,9.0451,0;4.6394,10.8489,0;4.0594,10.5717,0;3.5919,9.8904,0;3.542,9.2495,0;3.8983,8.5039,0;4.4283,8.1403,0;4.4406,8.1721,0;4.3001,7.5647,0;4.4708,6.8062,0;4.8581,6.3176,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.3057,3.2514,0;

Duplicates CHEMBL102311

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102311.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102311.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102311.sdf

Formula	C₃₀H₃₀N₂O₃
MW	466.58
InChIKey	ANLNFRWXCULLSI-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.51
logP	6.405
PSA	58.64
MR	142.852
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.67982
PM7_Total_Energy_ev	-5347.39219
PM7_Electronic_Energy_ev	-50290.5992
PM7_Dipole_Debye	7.80255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.825
PM7_LUMO_Energy_ev	-0.642
PM7_COSMO_Area_square_ang	469.71
PM7_COSMO_Volue_cubic_ang	571.69
PM7_Electron_Affinity_ev	0.642
PM7_Ionization_Energy_ev	8.825
PM7_Energy_Gap_ev	8.183
PM7_Global_Hardness_ev	4.0915
PM7_Global_Softness_ev	0.24440914090186974
PM7_Chemical_Potential_ev	-4.7335
PM7_Electronigativity_ev	4.7335
PM7_Back_Donation_Energy_ev	-1.022875
PM7_Electrophilicity_ev	2.738118324575339
OPENEYE_Name	2-methoxy-~{N}-[4-[(4~{R})-spiro[3,5-dihydro-2~{H}-1-benzazepine-4,3'-cyclohexene]-1-carbonyl]phenyl]benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)C(=O)N3c4ccccc4CC5(C=CCCC5)CC3)OC
Canonical_SMILES	COc1ccccc1C(=O)Nc1ccc(cc1)C(=O)N1CC[C@]2(Cc3c1cccc3)CCCC=C2
InChI	1/C30H30N2O3/c1-35-27-12-6-4-10-25(27)28(33)31-24-15-13-22(14-16-24)29(34)32-20-19-30(17-7-2-8-18-30)21-23-9-3-5-11-26(23)32/h3-7,9-17H,2,8,18-21H2,1H3,(H,31,33)/f/h31H
InChI_3D	1S/C30H30N2O3/c1-35-27-12-6-4-10-25(27)28(33)31-24-15-13-22(14-16-24)29(34)32-20-19-30(17-7-2-8-18-30)21-23-9-3-5-11-26(23)32/h3-7,9-17H,2,8,18-21H2,1H3,(H,31,33)/t30-/m1/s1
AuxInfo	1/1/N:30,24,2,1,3,4,19,25,8,5,9,12,6,7,10,11,20,26,27,28,23,13,15,17,14,16,18,22,21,29,32,31,34,33,35/E:(13,14)(15,16)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;s3;d6;s7;s4;s6d7;d5;d8;d9s15;s10d11;d12s14;;d19;s13;s14;s15;s19;s24;s25;;s27;s20s23s26s27;;s16s21s28;s17s22;d21;d22;s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s30;s30;s32;/rC:;8.6857,7.3833,0;8.4603,6.409,0;-.8675,.4975,0;.8675,.4975,0;4.3494,3.4976,0;3.4863,5.0027,0;7.9546,8.0656,0;7.5038,6.1171,0;3.4774,2.9976,0;2.6143,4.5027,0;-.8675,1.5027,0;4.3495,4.4976,0;.8675,1.5027,0;6.9982,7.7737,0;6.7728,6.7994,0;2.6054,3.4976,0;0,2.0104,0;5.5115,10.2871,0;5.9428,9.3848,0;5.8676,5.3682,0;1.735,2.0001,0;6.377,8.5573,0;4.5145,10.3648,0;3.9488,9.5402,0;4.38,8.6379,0;4.7512,7.7803,0;4.9708,6.8047,0;5.377,8.5603,0;-.866,3.5104,0;5.8705,6.3682,0;1.7379,3.0001,0;6.7321,4.8656,0;2.5995,1.4976,0;0,3.0104,0;0,-.5,0;9.1639,7.5292,0;8.8258,6.0678,0;-1.3001,.2469,0;1.3001,.2469,0;4.782,3.247,0;3.4885,5.5027,0;8.0673,8.5527,0;7.3911,5.6299,0;3.4774,2.4976,0;2.1828,4.7552,0;-1.3012,1.7514,0;5.7944,10.6994,0;6.4412,9.346,0;6.8281,8.7729,0;6.2672,9.0451,0;4.6394,10.8489,0;4.0594,10.5717,0;3.5919,9.8904,0;3.542,9.2495,0;3.8983,8.5039,0;4.4283,8.1403,0;4.4406,8.1721,0;4.3001,7.5647,0;4.4708,6.8062,0;4.8581,6.3176,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.3057,3.2514,0;
Duplicates	CHEMBL102311
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102311.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102311.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102311.sdf