CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110483_p7 (11325)

Formula C₂₈H₂₉N₄O₃

MW 469.56

InChIKey RZGMANVZEPZIJS-MQVKDRPRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 3.943

PSA 85.73

MR 146.616

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.21904

PM7_Total_Energy_ev -5453.92459

PM7_Electronic_Energy_ev -54573.69176

PM7_Dipole_Debye 13.25373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.353

PM7_LUMO_Energy_ev -4.561

PM7_COSMO_Area_square_ang 424.75

PM7_COSMO_Volue_cubic_ang 585.68

PM7_Electron_Affinity_ev 4.561

PM7_Ionization_Energy_ev 11.353

PM7_Energy_Gap_ev 6.792

PM7_Global_Hardness_ev 3.396

PM7_Global_Softness_ev 0.2944640753828033

PM7_Chemical_Potential_ev -7.957

PM7_Electronigativity_ev 7.957

PM7_Back_Donation_Energy_ev -0.849

PM7_Electrophilicity_ev 9.321827002355713

OPENEYE_Name ~{N}-benzhydryl-~{N}-methyl-4-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-7-yl)oxy]butanamide

SMILES c1ccc(cc1)C(c2ccccc2)N(C(=O)CCCOc3ccc4c(c3)CN5C(=[NH+]4)NC(=O)C5)C

Canonical_SMILES O=C1NC2=[NH]c3c(CN2C1)cc(cc3)OCCCC(=O)N(C(c1ccccc1)c1ccccc1)C

InChI 1/C28H28N4O3/c1-31(27(20-9-4-2-5-10-20)21-11-6-3-7-12-21)26(34)13-8-16-35-23-14-15-24-22(17-23)18-32-19-25(33)30-28(32)29-24/h2-7,9-12,14-15,17,27H,8,13,16,18-19H2,1H3,(H,29,30,33)/p+1/fC28H29N4O3/h29-30H/q+1

InChI_3D 1S/C28H29N4O3/c1-31(27(20-9-4-2-5-10-20)21-11-6-3-7-12-21)26(34)13-8-16-35-23-14-15-24-22(17-23)18-32-19-25(33)30-28(32)29-24/h2-7,9-12,14-15,17,27,29H,8,13,16,18-19H2,1H3,(H,30,33)

AuxInfo 1/1/N:24,1,2,3,4,5,6,26,7,8,9,10,25,12,11,27,13,22,23,15,16,14,18,17,19,21,28,20,29,30,32,31,33,34,35/E:(2,3)(4,5,6,7)(9,10,11,12)(20,21)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;s13;d7s8;d9s10;s11d14;s12d13;;;;s14;s19;;s21;s25;s26;s15s16;s17d20;s19s20;s20s22s23;s21s24s28;d19;d21;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s29;/rC:-9.309,-2.4014,0;-4.1682,-3.763,0;-8.4429,-2.9015,0;-9.3148,-1.4014,0;-3.6682,-2.8969,0;-5.1682,-3.7688,0;-7.5738,-2.3964,0;-8.4457,-.8963,0;-4.1733,-2.0279,0;-5.6733,-2.8997,0;.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;-7.5708,-1.3912,0;-5.1784,-2.0248,0;1.7371,0,0;0,1.0057,0;5.0234,.501,0;3.4722,-.0024,0;-4.3258,-.5068,0;2.6012,1.5124,0;4.4313,1.3165,0;-5.1961,.9907,0;-3.4612,-.0043,0;-2.5966,.4982,0;-1.732,1.0007,0;-6.0578,-.5118,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-5.1932,-.0093,0;6.0234,.5007,0;-4.3229,-1.5068,0;-.8675,1.5032,0;-9.7412,-2.6527,0;-3.9169,-4.1953,0;-8.4422,-3.4015,0;-9.7488,-1.1533,0;-3.1682,-2.8962,0;-5.4163,-4.2029,0;-7.1408,-2.6464,0;-8.4486,-.3963,0;-3.9233,-1.5949,0;-6.1733,-2.9026,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2787,1.8945,0;2.9227,1.8954,0;4.2281,1.7733,0;4.8644,1.5664,0;-4.6961,.9921,0;-5.6961,.9892,0;-5.1976,1.4907,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;-6.3091,-.0795,0;4.585,-.7898,0;2.6029,-.9989,0;

Duplicates CHEMBL110483_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110483_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110483_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110483_p7.sdf

Formula	C₂₈H₂₉N₄O₃
MW	469.56
InChIKey	RZGMANVZEPZIJS-MQVKDRPRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	3.943
PSA	85.73
MR	146.616
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.21904
PM7_Total_Energy_ev	-5453.92459
PM7_Electronic_Energy_ev	-54573.69176
PM7_Dipole_Debye	13.25373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.353
PM7_LUMO_Energy_ev	-4.561
PM7_COSMO_Area_square_ang	424.75
PM7_COSMO_Volue_cubic_ang	585.68
PM7_Electron_Affinity_ev	4.561
PM7_Ionization_Energy_ev	11.353
PM7_Energy_Gap_ev	6.792
PM7_Global_Hardness_ev	3.396
PM7_Global_Softness_ev	0.2944640753828033
PM7_Chemical_Potential_ev	-7.957
PM7_Electronigativity_ev	7.957
PM7_Back_Donation_Energy_ev	-0.849
PM7_Electrophilicity_ev	9.321827002355713
OPENEYE_Name	~{N}-benzhydryl-~{N}-methyl-4-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-7-yl)oxy]butanamide
SMILES	c1ccc(cc1)C(c2ccccc2)N(C(=O)CCCOc3ccc4c(c3)CN5C(=[NH+]4)NC(=O)C5)C
Canonical_SMILES	O=C1NC2=[NH]c3c(CN2C1)cc(cc3)OCCCC(=O)N(C(c1ccccc1)c1ccccc1)C
InChI	1/C28H28N4O3/c1-31(27(20-9-4-2-5-10-20)21-11-6-3-7-12-21)26(34)13-8-16-35-23-14-15-24-22(17-23)18-32-19-25(33)30-28(32)29-24/h2-7,9-12,14-15,17,27H,8,13,16,18-19H2,1H3,(H,29,30,33)/p+1/fC28H29N4O3/h29-30H/q+1
InChI_3D	1S/C28H29N4O3/c1-31(27(20-9-4-2-5-10-20)21-11-6-3-7-12-21)26(34)13-8-16-35-23-14-15-24-22(17-23)18-32-19-25(33)30-28(32)29-24/h2-7,9-12,14-15,17,27,29H,8,13,16,18-19H2,1H3,(H,30,33)
AuxInfo	1/1/N:24,1,2,3,4,5,6,26,7,8,9,10,25,12,11,27,13,22,23,15,16,14,18,17,19,21,28,20,29,30,32,31,33,34,35/E:(2,3)(4,5,6,7)(9,10,11,12)(20,21)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;s13;d7s8;d9s10;s11d14;s12d13;;;;s14;s19;;s21;s25;s26;s15s16;s17d20;s19s20;s20s22s23;s21s24s28;d19;d21;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s29;/rC:-9.309,-2.4014,0;-4.1682,-3.763,0;-8.4429,-2.9015,0;-9.3148,-1.4014,0;-3.6682,-2.8969,0;-5.1682,-3.7688,0;-7.5738,-2.3964,0;-8.4457,-.8963,0;-4.1733,-2.0279,0;-5.6733,-2.8997,0;.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;-7.5708,-1.3912,0;-5.1784,-2.0248,0;1.7371,0,0;0,1.0057,0;5.0234,.501,0;3.4722,-.0024,0;-4.3258,-.5068,0;2.6012,1.5124,0;4.4313,1.3165,0;-5.1961,.9907,0;-3.4612,-.0043,0;-2.5966,.4982,0;-1.732,1.0007,0;-6.0578,-.5118,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-5.1932,-.0093,0;6.0234,.5007,0;-4.3229,-1.5068,0;-.8675,1.5032,0;-9.7412,-2.6527,0;-3.9169,-4.1953,0;-8.4422,-3.4015,0;-9.7488,-1.1533,0;-3.1682,-2.8962,0;-5.4163,-4.2029,0;-7.1408,-2.6464,0;-8.4486,-.3963,0;-3.9233,-1.5949,0;-6.1733,-2.9026,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2787,1.8945,0;2.9227,1.8954,0;4.2281,1.7733,0;4.8644,1.5664,0;-4.6961,.9921,0;-5.6961,.9892,0;-5.1976,1.4907,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;-6.3091,-.0795,0;4.585,-.7898,0;2.6029,-.9989,0;
Duplicates	CHEMBL110483_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110483_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110483_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110483_p7.sdf