CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188967 (2530983)

Formula C₃₀H₃₃N₇O₅

MW 571.63

InChIKey LMLGOAFWNQMRIC-HYSXLOQWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.72

logP 4.8624

PSA 163.44

MR 157.201

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.36732

PM7_Total_Energy_ev -6909.03284

PM7_Electronic_Energy_ev -64943.97386

PM7_Dipole_Debye 5.62759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -1.192

PM7_COSMO_Area_square_ang 588.21

PM7_COSMO_Volue_cubic_ang 675.67

PM7_Electron_Affinity_ev 1.192

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 7.62

PM7_Global_Hardness_ev 3.81

PM7_Global_Softness_ev 0.26246719160104987

PM7_Chemical_Potential_ev -5.002

PM7_Electronigativity_ev 5.002

PM7_Back_Donation_Energy_ev -0.9525

PM7_Electrophilicity_ev 3.283465091863517

OPENEYE_Name 4-[3-[[4-(cyclopentylcarbamoyl)phenyl]carbamoyl]-2-methoxy-anilino]-6-(cyclopropanecarbonylamino)-~{N}-methyl-pyridazine-3-carboxamide

SMILES c1cc(c(c(c1)Nc2cc(nnc2C(=O)NC)NC(=O)C3CC3)OC)C(=O)Nc4ccc(cc4)C(=O)NC5CCCC5

Canonical_SMILES COc1c(cccc1C(=O)Nc1ccc(cc1)C(=O)NC1CCCC1)Nc1cc(nnc1C(=O)NC)NC(=O)C1CC1

InChI 1/C30H33N7O5/c1-31-30(41)25-23(16-24(36-37-25)35-28(39)17-10-11-17)34-22-9-5-8-21(26(22)42-2)29(40)33-20-14-12-18(13-15-20)27(38)32-19-6-3-4-7-19/h5,8-9,12-17,19H,3-4,6-7,10-11H2,1-2H3,(H,31,41)(H,32,38)(H,33,40)(H2,34,35,36,39)/f/h31-35H

InChI_3D 1S/C30H33N7O5/c1-31-30(41)25-23(16-24(36-37-25)35-28(39)17-10-11-17)34-22-9-5-8-21(26(22)42-2)29(40)33-20-14-12-18(13-15-20)27(38)32-19-6-3-4-7-19/h5,8-9,12-17,19H,3-4,6-7,10-11H2,1-2H3,(H,31,41)(H,32,38)(H,33,40)(H2,34,35,36,39)

AuxInfo 1/1/N:29,30,21,22,1,25,26,2,5,23,24,3,4,6,7,8,27,9,28,11,10,12,13,16,15,14,17,20,18,19,37,36,34,33,35,32,31,38,41,39,40,42/E:(3,4)(6,7)(10,11)(12,13)(14,15)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2;s6d7;d5;d8;d10s12;s13;s8;s9;s10;s15;;;s21;;s23;s21;s22;s20s23s24;s25s26;;;d15;d16s31;s12s13;s11s18;s16s20;s17s28;s19s29;d17;d18;d19;d20;s14s30;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s33;s34;s35;s36;s37;/rC:-1.7337,-1.9924,0;-1.7396,-2.9924,0;-.8928,-7.5104,0;-2.6277,-7.5002,0;-.8677,-1.4924,0;-.8868,-6.5052,0;-2.6218,-6.495,0;;-1.7632,-8.0028,0;-.8706,-3.4976,0;-1.7513,-5.9924,0;.0014,-1.9976,0;.8674,-.4976,0;.0043,-3.0027,0;1.7348,0,0;0,1.0051,0;-1.7691,-9.0028,0;-.8765,-4.4976,0;2.6001,-.5012,0;-1.732,1.0001,0;-4.0542,-12.0479,0;-3.3149,-12.7237,0;-3.2418,.7287,0;-3.5869,1.6673,0;-3.6421,-11.1352,0;-2.4422,-12.2264,0;-2.5995,1.4976,0;-2.6484,-11.2476,0;3.4682,.9976,0;1.7364,-3.0079,0;1.7348,1.0051,0;.8674,1.5126,0;.8674,-1.4976,0;-1.7454,-4.9925,0;-.8675,1.5026,0;-2.638,-9.4977,0;3.4668,-.0024,0;-.906,-9.5079,0;-.0134,-5.0027,0;2.5988,-1.5012,0;-1.7292,.0001,0;.8689,-3.5053,0;-2.166,-1.7411,0;-2.1737,-3.2405,0;-.4616,-7.7636,0;-3.0619,-7.7483,0;-.8669,-.9924,0;-.4516,-6.2591,0;-3.0541,-6.2437,0;-.4327,-.2506,0;-4.3508,-12.4504,0;-4.4857,-11.7953,0;-3.0236,-13.1301,0;-3.6888,-13.0557,0;-3.6741,.4775,0;-2.9195,.3465,0;-3.5889,2.1673,0;-4.079,1.5787,0;-4.1166,-10.9778,0;-3.5347,-10.6469,0;-1.9662,-12.0734,0;-2.2409,-12.6841,0;-2.4302,1.9681,0;-2.1509,-11.1973,0;3.9682,.9969,0;2.9682,.9983,0;3.4689,1.4976,0;1.4877,-2.5741,0;1.9851,-3.4416,0;2.1701,-2.7591,0;1.3004,-1.7476,0;-2.1769,-4.7399,0;-.8689,2.0026,0;-3.0696,-9.2451,0;3.8995,-.253,0;

Duplicates CHEMBL5188967;CHEMBL5221860

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188967.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188967.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188967.sdf

Formula	C₃₀H₃₃N₇O₅
MW	571.63
InChIKey	LMLGOAFWNQMRIC-HYSXLOQWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.72
logP	4.8624
PSA	163.44
MR	157.201
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.36732
PM7_Total_Energy_ev	-6909.03284
PM7_Electronic_Energy_ev	-64943.97386
PM7_Dipole_Debye	5.62759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-1.192
PM7_COSMO_Area_square_ang	588.21
PM7_COSMO_Volue_cubic_ang	675.67
PM7_Electron_Affinity_ev	1.192
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	7.62
PM7_Global_Hardness_ev	3.81
PM7_Global_Softness_ev	0.26246719160104987
PM7_Chemical_Potential_ev	-5.002
PM7_Electronigativity_ev	5.002
PM7_Back_Donation_Energy_ev	-0.9525
PM7_Electrophilicity_ev	3.283465091863517
OPENEYE_Name	4-[3-[[4-(cyclopentylcarbamoyl)phenyl]carbamoyl]-2-methoxy-anilino]-6-(cyclopropanecarbonylamino)-~{N}-methyl-pyridazine-3-carboxamide
SMILES	c1cc(c(c(c1)Nc2cc(nnc2C(=O)NC)NC(=O)C3CC3)OC)C(=O)Nc4ccc(cc4)C(=O)NC5CCCC5
Canonical_SMILES	COc1c(cccc1C(=O)Nc1ccc(cc1)C(=O)NC1CCCC1)Nc1cc(nnc1C(=O)NC)NC(=O)C1CC1
InChI	1/C30H33N7O5/c1-31-30(41)25-23(16-24(36-37-25)35-28(39)17-10-11-17)34-22-9-5-8-21(26(22)42-2)29(40)33-20-14-12-18(13-15-20)27(38)32-19-6-3-4-7-19/h5,8-9,12-17,19H,3-4,6-7,10-11H2,1-2H3,(H,31,41)(H,32,38)(H,33,40)(H2,34,35,36,39)/f/h31-35H
InChI_3D	1S/C30H33N7O5/c1-31-30(41)25-23(16-24(36-37-25)35-28(39)17-10-11-17)34-22-9-5-8-21(26(22)42-2)29(40)33-20-14-12-18(13-15-20)27(38)32-19-6-3-4-7-19/h5,8-9,12-17,19H,3-4,6-7,10-11H2,1-2H3,(H,31,41)(H,32,38)(H,33,40)(H2,34,35,36,39)
AuxInfo	1/1/N:29,30,21,22,1,25,26,2,5,23,24,3,4,6,7,8,27,9,28,11,10,12,13,16,15,14,17,20,18,19,37,36,34,33,35,32,31,38,41,39,40,42/E:(3,4)(6,7)(10,11)(12,13)(14,15)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2;s6d7;d5;d8;d10s12;s13;s8;s9;s10;s15;;;s21;;s23;s21;s22;s20s23s24;s25s26;;;d15;d16s31;s12s13;s11s18;s16s20;s17s28;s19s29;d17;d18;d19;d20;s14s30;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s33;s34;s35;s36;s37;/rC:-1.7337,-1.9924,0;-1.7396,-2.9924,0;-.8928,-7.5104,0;-2.6277,-7.5002,0;-.8677,-1.4924,0;-.8868,-6.5052,0;-2.6218,-6.495,0;;-1.7632,-8.0028,0;-.8706,-3.4976,0;-1.7513,-5.9924,0;.0014,-1.9976,0;.8674,-.4976,0;.0043,-3.0027,0;1.7348,0,0;0,1.0051,0;-1.7691,-9.0028,0;-.8765,-4.4976,0;2.6001,-.5012,0;-1.732,1.0001,0;-4.0542,-12.0479,0;-3.3149,-12.7237,0;-3.2418,.7287,0;-3.5869,1.6673,0;-3.6421,-11.1352,0;-2.4422,-12.2264,0;-2.5995,1.4976,0;-2.6484,-11.2476,0;3.4682,.9976,0;1.7364,-3.0079,0;1.7348,1.0051,0;.8674,1.5126,0;.8674,-1.4976,0;-1.7454,-4.9925,0;-.8675,1.5026,0;-2.638,-9.4977,0;3.4668,-.0024,0;-.906,-9.5079,0;-.0134,-5.0027,0;2.5988,-1.5012,0;-1.7292,.0001,0;.8689,-3.5053,0;-2.166,-1.7411,0;-2.1737,-3.2405,0;-.4616,-7.7636,0;-3.0619,-7.7483,0;-.8669,-.9924,0;-.4516,-6.2591,0;-3.0541,-6.2437,0;-.4327,-.2506,0;-4.3508,-12.4504,0;-4.4857,-11.7953,0;-3.0236,-13.1301,0;-3.6888,-13.0557,0;-3.6741,.4775,0;-2.9195,.3465,0;-3.5889,2.1673,0;-4.079,1.5787,0;-4.1166,-10.9778,0;-3.5347,-10.6469,0;-1.9662,-12.0734,0;-2.2409,-12.6841,0;-2.4302,1.9681,0;-2.1509,-11.1973,0;3.9682,.9969,0;2.9682,.9983,0;3.4689,1.4976,0;1.4877,-2.5741,0;1.9851,-3.4416,0;2.1701,-2.7591,0;1.3004,-1.7476,0;-2.1769,-4.7399,0;-.8689,2.0026,0;-3.0696,-9.2451,0;3.8995,-.253,0;
Duplicates	CHEMBL5188967;CHEMBL5221860
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188967.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188967.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188967.sdf