CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193454_p7 (2535952)

Formula C₃₀H₂₉Cl₂FN₄O₃

MW 583.49

InChIKey DVDOOJPUMCADJO-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5

logP 5.0962

PSA 90.35

MR 162.105

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.9832

PM7_Total_Energy_ev -6702.09246

PM7_Electronic_Energy_ev -62824.24108

PM7_Dipole_Debye 22.02305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.633

PM7_LUMO_Energy_ev -1.465

PM7_COSMO_Area_square_ang 544.21

PM7_COSMO_Volue_cubic_ang 659.71

PM7_Electron_Affinity_ev 1.465

PM7_Ionization_Energy_ev 7.633

PM7_Energy_Gap_ev 6.168

PM7_Global_Hardness_ev 3.084

PM7_Global_Softness_ev 0.324254215304799

PM7_Chemical_Potential_ev -4.549

PM7_Electronigativity_ev 4.549

PM7_Back_Donation_Energy_ev -0.771

PM7_Electrophilicity_ev 3.3549612516212712

OPENEYE_Name 3-[[1-[4-(2,9-dichloro-5,5-dimethyl-6-oxo-pyrido[2,3-d][1]benzazepin-7-yl)phenyl]-3-fluoro-azetidin-3-yl]methylammonio]cyclobutanecarboxylate

SMILES c1cc(cc2c1-c3cc(cnc3C(C(=O)N2c4ccc(cc4)N5CC(C5)(C[NH2+]C6CC(C6)C(=O)[O-])F)(C)C)Cl)Cl

Canonical_SMILES OC(=O)[C@@H]1C[C@H](C1)[NH2+]CC1(F)CN(C1)c1ccc(cc1)N1c2cc(Cl)ccc2c2c(C(C1=O)(C)C)ncc(c2)Cl

InChI 1/C30H29Cl2FN4O3/c1-29(2)26-24(11-19(32)13-34-26)23-8-3-18(31)12-25(23)37(28(29)40)22-6-4-21(5-7-22)36-15-30(33,16-36)14-35-20-9-17(10-20)27(38)39/h3-8,11-13,17,20,35H,9-10,14-16H2,1-2H3,(H,38,39)/f/h35H

InChI_3D 1S/C30H29Cl2FN4O3/c1-29(2)26-24(11-19(32)13-34-26)23-8-3-18(31)12-25(23)37(28(29)40)22-6-4-21(5-7-22)36-15-30(33,16-36)14-35-20-9-17(10-20)27(38)39/h3-8,11-13,17,20,35H,9-10,14-16H2,1-2H3,(H,38,39)/p+1/t17-,20-

AuxInfo 1/1/N:28,29,6,4,5,2,3,1,20,21,7,8,9,30,22,23,24,15,16,25,13,12,10,11,14,17,19,18,26,27,39,40,38,31,34,33,32,36,37,35/E:(1,2)(4,5)(6,7)(9,10)(15,16)(38,39)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOO-FClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;s1;d7s10;s2d3;s4d5;s8d10;s6d8;s7d9;s11;;;;;;;s19s20s21;s20s21;s17s18;s22s23;s26;s26;s27;s9d17;s12s14s18;s13s22s23;s25s30;d18;d19;s19;s27;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s28;s28;s28;s29;s29;s29;s30;s30;s34;s34;/rC:3.3566,-.6357,0;5.1019,2.3475,0;4.0118,3.6973,0;5.8839,2.979,0;4.7939,4.3289,0;4.3594,-.7901,0;1.6296,-.6322,0;4.6233,.9516,0;;2.9881,.3042,0;1.9881,.3064,0;4.1698,2.7099,0;5.7339,3.9729,0;3.6213,1.0979,0;4.9928,.0036,0;.6317,-.7851,0;1.3564,1.0913,0;2.4789,2.5129,0;13.9696,3.807,0;11.9809,4.0187,0;13.0812,4.9072,0;6.6178,5.5955,0;7.5062,4.4953,0;12.9753,3.9129,0;12.0868,5.0131,0;1.5722,2.0747,0;7.6121,5.4896,0;-.1778,2.0641,0;1.1764,3.7794,0;9.3522,5.3043,0;.3664,.9377,0;3.3918,2.0816,0;6.5119,4.6012,0;10.3466,5.1984,0;2.4745,3.5129,0;14.3751,2.8929,0;14.5585,4.6152,0;7.718,6.484,0;5.9814,-.1468,0;.2695,-1.7172,0;3.0442,-1.0261,0;5.1787,1.8534,0;3.545,3.8765,0;6.3499,2.7978,0;4.7149,4.8226,0;4.5413,-1.2559,0;1.9436,-1.0213,0;4.9346,1.3429,0;-.4942,-.076,0;11.9279,3.5216,0;11.4837,4.0717,0;13.1341,5.4044,0;13.5783,4.8543,0;6.6707,6.0927,0;6.1206,5.6484,0;7.4533,3.9981,0;8.0034,4.4424,0;12.9223,3.4157,0;12.1397,5.5103,0;-.1747,1.5641,0;-.1808,2.5641,0;-.6778,2.0611,0;.6894,3.6663,0;1.6635,3.8924,0;1.0634,4.2664,0;9.2993,4.8071,0;9.4052,5.8015,0;10.3996,5.6956,0;10.2937,4.7012,0;

Duplicates CHEMBL5193454_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193454_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193454_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193454_p7.sdf

Formula	C₃₀H₂₉Cl₂FN₄O₃
MW	583.49
InChIKey	DVDOOJPUMCADJO-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5
logP	5.0962
PSA	90.35
MR	162.105
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.9832
PM7_Total_Energy_ev	-6702.09246
PM7_Electronic_Energy_ev	-62824.24108
PM7_Dipole_Debye	22.02305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.633
PM7_LUMO_Energy_ev	-1.465
PM7_COSMO_Area_square_ang	544.21
PM7_COSMO_Volue_cubic_ang	659.71
PM7_Electron_Affinity_ev	1.465
PM7_Ionization_Energy_ev	7.633
PM7_Energy_Gap_ev	6.168
PM7_Global_Hardness_ev	3.084
PM7_Global_Softness_ev	0.324254215304799
PM7_Chemical_Potential_ev	-4.549
PM7_Electronigativity_ev	4.549
PM7_Back_Donation_Energy_ev	-0.771
PM7_Electrophilicity_ev	3.3549612516212712
OPENEYE_Name	3-[[1-[4-(2,9-dichloro-5,5-dimethyl-6-oxo-pyrido[2,3-d][1]benzazepin-7-yl)phenyl]-3-fluoro-azetidin-3-yl]methylammonio]cyclobutanecarboxylate
SMILES	c1cc(cc2c1-c3cc(cnc3C(C(=O)N2c4ccc(cc4)N5CC(C5)(C[NH2+]C6CC(C6)C(=O)[O-])F)(C)C)Cl)Cl
Canonical_SMILES	OC(=O)[C@@H]1C[C@H](C1)[NH2+]CC1(F)CN(C1)c1ccc(cc1)N1c2cc(Cl)ccc2c2c(C(C1=O)(C)C)ncc(c2)Cl
InChI	1/C30H29Cl2FN4O3/c1-29(2)26-24(11-19(32)13-34-26)23-8-3-18(31)12-25(23)37(28(29)40)22-6-4-21(5-7-22)36-15-30(33,16-36)14-35-20-9-17(10-20)27(38)39/h3-8,11-13,17,20,35H,9-10,14-16H2,1-2H3,(H,38,39)/f/h35H
InChI_3D	1S/C30H29Cl2FN4O3/c1-29(2)26-24(11-19(32)13-34-26)23-8-3-18(31)12-25(23)37(28(29)40)22-6-4-21(5-7-22)36-15-30(33,16-36)14-35-20-9-17(10-20)27(38)39/h3-8,11-13,17,20,35H,9-10,14-16H2,1-2H3,(H,38,39)/p+1/t17-,20-
AuxInfo	1/1/N:28,29,6,4,5,2,3,1,20,21,7,8,9,30,22,23,24,15,16,25,13,12,10,11,14,17,19,18,26,27,39,40,38,31,34,33,32,36,37,35/E:(1,2)(4,5)(6,7)(9,10)(15,16)(38,39)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOO-FClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;s1;d7s10;s2d3;s4d5;s8d10;s6d8;s7d9;s11;;;;;;;s19s20s21;s20s21;s17s18;s22s23;s26;s26;s27;s9d17;s12s14s18;s13s22s23;s25s30;d18;d19;s19;s27;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s28;s28;s28;s29;s29;s29;s30;s30;s34;s34;/rC:3.3566,-.6357,0;5.1019,2.3475,0;4.0118,3.6973,0;5.8839,2.979,0;4.7939,4.3289,0;4.3594,-.7901,0;1.6296,-.6322,0;4.6233,.9516,0;;2.9881,.3042,0;1.9881,.3064,0;4.1698,2.7099,0;5.7339,3.9729,0;3.6213,1.0979,0;4.9928,.0036,0;.6317,-.7851,0;1.3564,1.0913,0;2.4789,2.5129,0;13.9696,3.807,0;11.9809,4.0187,0;13.0812,4.9072,0;6.6178,5.5955,0;7.5062,4.4953,0;12.9753,3.9129,0;12.0868,5.0131,0;1.5722,2.0747,0;7.6121,5.4896,0;-.1778,2.0641,0;1.1764,3.7794,0;9.3522,5.3043,0;.3664,.9377,0;3.3918,2.0816,0;6.5119,4.6012,0;10.3466,5.1984,0;2.4745,3.5129,0;14.3751,2.8929,0;14.5585,4.6152,0;7.718,6.484,0;5.9814,-.1468,0;.2695,-1.7172,0;3.0442,-1.0261,0;5.1787,1.8534,0;3.545,3.8765,0;6.3499,2.7978,0;4.7149,4.8226,0;4.5413,-1.2559,0;1.9436,-1.0213,0;4.9346,1.3429,0;-.4942,-.076,0;11.9279,3.5216,0;11.4837,4.0717,0;13.1341,5.4044,0;13.5783,4.8543,0;6.6707,6.0927,0;6.1206,5.6484,0;7.4533,3.9981,0;8.0034,4.4424,0;12.9223,3.4157,0;12.1397,5.5103,0;-.1747,1.5641,0;-.1808,2.5641,0;-.6778,2.0611,0;.6894,3.6663,0;1.6635,3.8924,0;1.0634,4.2664,0;9.2993,4.8071,0;9.4052,5.8015,0;10.3996,5.6956,0;10.2937,4.7012,0;
Duplicates	CHEMBL5193454_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193454_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193454_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193454_p7.sdf