CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194357_p7 (2536970)

Formula C₃₀H₃₃Cl₂N₄O₃

MW 568.52

InChIKey NCDHTRYRDKAAFI-WINLFKLJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.28

logP 7.1094

PSA 80.3

MR 161.483

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.35742

PM7_Total_Energy_ev -6287.6391

PM7_Electronic_Energy_ev -59305.98134

PM7_Dipole_Debye 28.45968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.243

PM7_LUMO_Energy_ev -4.032

PM7_COSMO_Area_square_ang 584.05

PM7_COSMO_Volue_cubic_ang 668.12

PM7_Electron_Affinity_ev 4.032

PM7_Ionization_Energy_ev 10.243

PM7_Energy_Gap_ev 6.211

PM7_Global_Hardness_ev 3.1055

PM7_Global_Softness_ev 0.32200933827080985

PM7_Chemical_Potential_ev -7.1375

PM7_Electronigativity_ev 7.1375

PM7_Back_Donation_Energy_ev -0.776375

PM7_Electrophilicity_ev 8.202206770246336

OPENEYE_Name (3,5-dichlorophenyl)methyl ~{N}-[2-ethyl-6-[4-[[(1~{S},2~{S})-2-(hydroxymethyl)pyrrolidin-1-ium-1-yl]methyl]phenyl]-8-methyl-imidazo[1,2-a]pyridin-3-yl]carbamate

SMILES c1cc(ccc1c2cc(c3nc(c(n3c2)NC(=O)OCc4cc(cc(c4)Cl)Cl)CC)C)C[NH+]5CCCC5CO

Canonical_SMILES OC[C@@H]1CCC[N@H+]1Cc1ccc(cc1)c1cc(C)c2n(c1)c(NC(=O)OCc1cc(Cl)cc(c1)Cl)c(n2)CC

InChI 1/C30H32Cl2N4O3/c1-3-27-29(34-30(38)39-18-21-12-24(31)14-25(32)13-21)36-16-23(11-19(2)28(36)33-27)22-8-6-20(7-9-22)15-35-10-4-5-26(35)17-37/h6-9,11-14,16,26,37H,3-5,10,15,17-18H2,1-2H3,(H,34,38)/p+1/fC30H33Cl2N4O3/h34-35H/q+1

InChI_3D 1S/C30H32Cl2N4O3/c1-3-27-29(34-30(38)39-18-21-12-24(31)14-25(32)13-21)36-16-23(11-19(2)28(36)33-27)22-8-6-20(7-9-22)15-35-10-4-5-26(35)17-37/h6-9,11-14,16,26,37H,3-5,10,15,17-18H2,1-2H3,(H,34,38)/p+1/t26-/m0/s1

AuxInfo 1/1/N:26,25,29,21,22,3,4,1,2,23,16,5,6,7,27,17,30,28,19,9,10,8,18,11,12,24,13,15,14,20,38,39,31,34,33,32,36,35,37/E:(6,7)(8,9)(12,13)(24,25)(31,32)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;;d13;;;;s8s16d17;s15d16;;;s21;s21;s22;s19;;s9;s10;s13s26;s24;s13d15;s14s15s17;s23s24s27;s14s20;d20;s30;s20s28;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s34;s36;s33;/rC:-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;.5579,5.9552,0;1.8456,7.1181,0;.1948,7.6519,0;-.8675,1.5033,0;-2.6115,2.5034,0;1.5364,6.1617,0;-.1145,6.6955,0;1.1764,7.8681,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;;.868,1.5137,0;0,1.0058,0;.868,-.4979,0;2.5655,3.7243,0;-4.9986,5.4933,0;-5.9509,5.1831,0;-4.4124,4.6833,0;-5.9525,4.1816,0;.8674,-1.4979,0;6.0358,.5024,0;-3.4789,3.0009,0;2.2055,5.4185,0;5.0358,.5023,0;-6.3169,2.4699,0;2.6938,-.3126,0;1.736,1.0058,0;-4.997,3.8715,0;3.2346,2.9811,0;1.5874,3.5164,0;-6.5252,1.4918,0;2.8746,4.6753,0;-1.092,6.4848,0;1.4841,8.8196,0;-1.7284,.4982,0;-.4348,2.7539,0;-3.0341,1.2458,0;-1.7395,3.5034,0;.4041,5.4795,0;2.3349,7.2213,0;-.1414,8.022,0;-.4327,-.2506,0;.868,2.0137,0;-5.2019,5.9501,0;-4.5654,5.7429,0;-6.4482,5.1313,0;-6.0548,5.6722,0;-4.0409,5.0179,0;-4.0401,4.3495,0;-6.4498,4.2343,0;1.3674,-1.4982,0;.3674,-1.4976,0;.8672,-1.9979,0;6.0358,1.0024,0;6.0358,.0024,0;6.5358,.5024,0;-3.7277,2.5671,0;-3.2302,3.4346,0;1.8339,5.084,0;2.5771,5.7531,0;5.0358,1.0023,0;5.0358,.0023,0;-5.8279,2.3658,0;-6.806,2.574,0;3.7237,3.0851,0;-6.1537,1.1572,0;-5.1996,3.4144,0;

Duplicates CHEMBL5194357_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194357_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194357_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194357_p7.sdf

Formula	C₃₀H₃₃Cl₂N₄O₃
MW	568.52
InChIKey	NCDHTRYRDKAAFI-WINLFKLJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.28
logP	7.1094
PSA	80.3
MR	161.483
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.35742
PM7_Total_Energy_ev	-6287.6391
PM7_Electronic_Energy_ev	-59305.98134
PM7_Dipole_Debye	28.45968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.243
PM7_LUMO_Energy_ev	-4.032
PM7_COSMO_Area_square_ang	584.05
PM7_COSMO_Volue_cubic_ang	668.12
PM7_Electron_Affinity_ev	4.032
PM7_Ionization_Energy_ev	10.243
PM7_Energy_Gap_ev	6.211
PM7_Global_Hardness_ev	3.1055
PM7_Global_Softness_ev	0.32200933827080985
PM7_Chemical_Potential_ev	-7.1375
PM7_Electronigativity_ev	7.1375
PM7_Back_Donation_Energy_ev	-0.776375
PM7_Electrophilicity_ev	8.202206770246336
OPENEYE_Name	(3,5-dichlorophenyl)methyl ~{N}-[2-ethyl-6-[4-[[(1~{S},2~{S})-2-(hydroxymethyl)pyrrolidin-1-ium-1-yl]methyl]phenyl]-8-methyl-imidazo[1,2-a]pyridin-3-yl]carbamate
SMILES	c1cc(ccc1c2cc(c3nc(c(n3c2)NC(=O)OCc4cc(cc(c4)Cl)Cl)CC)C)C[NH+]5CCCC5CO
Canonical_SMILES	OC[C@@H]1CCC[N@H+]1Cc1ccc(cc1)c1cc(C)c2n(c1)c(NC(=O)OCc1cc(Cl)cc(c1)Cl)c(n2)CC
InChI	1/C30H32Cl2N4O3/c1-3-27-29(34-30(38)39-18-21-12-24(31)14-25(32)13-21)36-16-23(11-19(2)28(36)33-27)22-8-6-20(7-9-22)15-35-10-4-5-26(35)17-37/h6-9,11-14,16,26,37H,3-5,10,15,17-18H2,1-2H3,(H,34,38)/p+1/fC30H33Cl2N4O3/h34-35H/q+1
InChI_3D	1S/C30H32Cl2N4O3/c1-3-27-29(34-30(38)39-18-21-12-24(31)14-25(32)13-21)36-16-23(11-19(2)28(36)33-27)22-8-6-20(7-9-22)15-35-10-4-5-26(35)17-37/h6-9,11-14,16,26,37H,3-5,10,15,17-18H2,1-2H3,(H,34,38)/p+1/t26-/m0/s1
AuxInfo	1/1/N:26,25,29,21,22,3,4,1,2,23,16,5,6,7,27,17,30,28,19,9,10,8,18,11,12,24,13,15,14,20,38,39,31,34,33,32,36,35,37/E:(6,7)(8,9)(12,13)(24,25)(31,32)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;;d13;;;;s8s16d17;s15d16;;;s21;s21;s22;s19;;s9;s10;s13s26;s24;s13d15;s14s15s17;s23s24s27;s14s20;d20;s30;s20s28;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s34;s36;s33;/rC:-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;.5579,5.9552,0;1.8456,7.1181,0;.1948,7.6519,0;-.8675,1.5033,0;-2.6115,2.5034,0;1.5364,6.1617,0;-.1145,6.6955,0;1.1764,7.8681,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;;.868,1.5137,0;0,1.0058,0;.868,-.4979,0;2.5655,3.7243,0;-4.9986,5.4933,0;-5.9509,5.1831,0;-4.4124,4.6833,0;-5.9525,4.1816,0;.8674,-1.4979,0;6.0358,.5024,0;-3.4789,3.0009,0;2.2055,5.4185,0;5.0358,.5023,0;-6.3169,2.4699,0;2.6938,-.3126,0;1.736,1.0058,0;-4.997,3.8715,0;3.2346,2.9811,0;1.5874,3.5164,0;-6.5252,1.4918,0;2.8746,4.6753,0;-1.092,6.4848,0;1.4841,8.8196,0;-1.7284,.4982,0;-.4348,2.7539,0;-3.0341,1.2458,0;-1.7395,3.5034,0;.4041,5.4795,0;2.3349,7.2213,0;-.1414,8.022,0;-.4327,-.2506,0;.868,2.0137,0;-5.2019,5.9501,0;-4.5654,5.7429,0;-6.4482,5.1313,0;-6.0548,5.6722,0;-4.0409,5.0179,0;-4.0401,4.3495,0;-6.4498,4.2343,0;1.3674,-1.4982,0;.3674,-1.4976,0;.8672,-1.9979,0;6.0358,1.0024,0;6.0358,.0024,0;6.5358,.5024,0;-3.7277,2.5671,0;-3.2302,3.4346,0;1.8339,5.084,0;2.5771,5.7531,0;5.0358,1.0023,0;5.0358,.0023,0;-5.8279,2.3658,0;-6.806,2.574,0;3.7237,3.0851,0;-6.1537,1.1572,0;-5.1996,3.4144,0;
Duplicates	CHEMBL5194357_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194357_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194357_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194357_p7.sdf